{"cif_ccdc.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"on_this_dictionary":{"_dictionary_name":["cif_ccdc.dic"],"_dictionary_version":["1.3"],"_dictionary_update":["2014-05-12"],"_dictionary_history":["\n   2003-11-21  Initial version GPS\n   2003-12-02  Add Russian and Archive numbers GPS\n   2004-01-23  Add _ccdc_publ_extra_info GPS\n   2014-05-12  Add _ccdc_geom[] data items"]},"ccdc_journal_manuscript_code":{"_name":["_ccdc_journal_manuscript_code"],"_category":["journal"],"_type":["char"],"_definition":["              The manuscript code assigned by the journal publisher\n               on submission of the manuscript for publication."]},"ccdc_publ_extra_info":{"_name":["_ccdc_publ_extra_info"],"_category":["publ"],"_type":["char"],"_definition":["              Extra information available in a publication,\n               either in the manuscript or as supplementary data,\n               which is not included in the cif."]},"ccdc_depnum_russian":{"_name":["_ccdc_depnum_russian"],"_category":["database"],"_type":["char"],"_definition":["              Internal deposition number used by Russian abstractors\n               to identify files containing structural information\n               archived by the Cambridge Crystallographic Data Centre (CCDC)."]},"ccdc_depnum_archive":{"_name":["_ccdc_depnum_archive"],"_category":["database"],"_type":["char"],"_definition":["              Internal archive number used by the Cambridge Crystallographic\n               Data Centre (CCDC) to files containing structural information\n               archived by the CCDC."]},"ccdc_geom_distance_atom_site_label_":{"_name":["_ccdc_geom_distance_atom_site_label_1","_ccdc_geom_distance_atom_site_label_2"],"_category":["ccdc_geom_distance"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The labels of two atom sites that define\n               labels specified as _atom_site_label in the atom list."]},"ccdc_geom_distance_site_symmetry_":{"_name":["_ccdc_geom_distance_site_symmetry_1","_ccdc_geom_distance_site_symmetry_2"],"_category":["ccdc_geom_distance"],"_type":["char"],"_list":["yes"],"_list_reference":["_ccdc_geom_distance_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _symmetry_equiv_pos_site_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry transformed coordinates to generate\n               the atom used in calculating the bond. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"ccdc_geom_distance":{"_name":["_ccdc_geom_distance"],"_category":["ccdc_geom_distance"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The value of a distance-based parameter resulting from a search\n               of the CSD. Typically this will be the distance in Angstroms\n               between two atoms identified by\n               _ccdc_geom_distance_atom_site_label_[]\n               but may also involve centroids or dummy points or may be the\n               distance between a point and a plane. Alterntively, it may be\n               the result of combining distance parameters or of applying a\n               function to a distance as indicated by\n               _ccdc_geom_distance_transformation."]},"ccdc_geom_distance_query_id":{"_name":["_ccdc_geom_distance_query_id"],"_category":["ccdc_geom_distance"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              The identifier of a query that gives rise to a\n               distance-based parameter reported by _ccdc_geom_distance."]},"ccdc_geom_distance_fragment_id":{"_name":["_ccdc_geom_distance_fragment_id"],"_category":["ccdc_geom_distance"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              The identifier of a hit fragment containing a distance-based\n               parameter reported by _ccdc_geom_distance.\n"]},"ccdc_geom_distance_parameter_label":{"_name":["_ccdc_geom_distance_parameter_label"],"_category":["ccdc_geom_distance"],"_type":["char"],"_list":["yes"],"_definition":["              The label associated with a particular value of\n               _ccdc_geom_distance"]},"ccdc_geom_distance_transformation":{"_name":["_ccdc_geom_distance_transformation"],"_category":["ccdc_geom_distance"],"_type":["char"],"_list":["yes"],"_definition":["              Indicates that a value reported by _ccdc_geom_distance\n               has been transformed by either a function or by combining\n               more than one parameter. If more than one transformation\n               has been applied then these are represented as a space separated\n               list. Likely values are:\n\n                   nint    : nearest integer\n                   sum     : sum of more than one distance\n                   average : average of more than one distance\n                   min     : minimum of more than one distance\n                   max     : maximum of more than one distance"]},"ccdc_geom_angle_atom_site_label_":{"_name":["_ccdc_geom_angle_atom_site_label_1","_ccdc_geom_angle_atom_site_label_2","_ccdc_geom_angle_atom_site_label_3"],"_category":["ccdc_geom_angle"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The labels of three atom sites that define\n               labels specified as _atom_site_label in the atom list."]},"ccdc_geom_angle_site_symmetry_":{"_name":["_ccdc_geom_angle_site_symmetry_1","_ccdc_geom_angle_site_symmetry_2","_ccdc_geom_angle_site_symmetry_3"],"_category":["ccdc_geom_angle"],"_type":["char"],"_list":["yes"],"_list_reference":["_ccdc_geom_angle_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _symmetry_equiv_pos_site_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry transformed coordinates to generate\n               the atom used in calculating the bond. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"ccdc_geom_angle":{"_name":["_ccdc_geom_angle"],"_category":["ccdc_geom_angle"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The value of a angle-based parameter resulting from a search\n               of the CSD. Typically this will be the angle in degrees\n               between atoms identified by _ccdc_geom_angle_atom_site_label_[]\n               but may also involve centroids or dummy points or may be the\n               angle between planes and vectors. Alterntively, it may be\n               the result of combining angle parameters or of applying a\n               function to an angle as indicated by\n               _ccdc_geom_angle_transformation."]},"ccdc_geom_angle_query_id":{"_name":["_ccdc_geom_angle_query_id"],"_category":["ccdc_geom_angle"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              The identifier of a query that gives rise to an\n               angle-based parameter reported by _ccdc_geom_angle."]},"ccdc_geom_angle_fragment_id":{"_name":["_ccdc_geom_angle_fragment_id"],"_category":["ccdc_geom_angle"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              The identifier of a hit fragment containing an angle-based\n               parameter reported by _ccdc_geom_distance.\n"]},"ccdc_geom_angle_parameter_label":{"_name":["_ccdc_geom_angle_parameter_label"],"_category":["ccdc_geom_angle"],"_type":["char"],"_list":["yes"],"_definition":["              The label associated with a particular value of\n               _ccdc_geom_angle."]},"ccdc_geom_angle_transformation":{"_name":["_ccdc_geom_angle_transformation"],"_category":["ccdc_geom_angle"],"_type":["char"],"_list":["yes"],"_definition":["              Indicates that a value reported by _ccdc_geom_angle\n               has been transformed by either a function or by combining\n               more than one parameter. If more than one transformation\n               has been applied then these are represented as a space separated\n               list. Likely values are:\n\n                   nint    : nearest integer\n                   sin     : sine\n                   cos     : cosine\n                   tan     : tangent\n                   sum     : sum of more than one angle\n                   average : average of more than one angle\n                   min     : minimum of more than one angle\n                   max     : maximum of more than one angle"]},"ccdc_geom_torsion_atom_site_label_":{"_name":["_ccdc_geom_torsion_atom_site_label_1","_ccdc_geom_torsion_atom_site_label_2","_ccdc_geom_torsion_atom_site_label_3","_ccdc_geom_torsion_atom_site_label_4"],"_category":["ccdc_geom_torsion"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The labels of four atom sites that define\n               labels specified as _atom_site_label in the atom list."]},"ccdc_geom_torsion_site_symmetry_":{"_name":["_ccdc_geom_torsion_site_symmetry_1","_ccdc_geom_torsion_site_symmetry_2","_ccdc_geom_torsion_site_symmetry_3","_ccdc_geom_torsion_site_symmetry_4"],"_category":["ccdc_geom_torsion"],"_type":["char"],"_list":["yes"],"_list_reference":["_ccdc_geom_torsion_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _symmetry_equiv_pos_site_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry transformed coordinates to generate\n               the atom used in calculating the bond. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"ccdc_geom_torsion":{"_name":["_ccdc_geom_torsion"],"_category":["ccdc_geom_torsion"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_definition":["              The value of a torsion-based parameter resulting from a search\n               of the CSD. Typically this will be the torsion in degrees\n               involving atoms identified by\n               _ccdc_geom_torsion_atom_site_label_[]\n               but may also involve centroids or dummy points. Alterntively,\n               it may be the result of combining torsion parameters or of\n               applying a function to a torsion as indicated by\n               _ccdc_geom_torsion_transformation."]},"ccdc_geom_torsion_query_id":{"_name":["_ccdc_geom_torsion_query_id"],"_category":["ccdc_geom_torsion"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              The identifier of a query that gives rise to a\n               torsion-based parameter reported by _ccdc_geom_torsion."]},"ccdc_geom_torsion_fragment_id":{"_name":["_ccdc_geom_torsion_fragment_id"],"_category":["ccdc_geom_torsion"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              The identifier of a hit fragment containing a torsion-based\n               parameter reported by _ccdc_geom_distance.\n"]},"ccdc_geom_torsion_parameter_label":{"_name":["_ccdc_geom_torsion_parameter_label"],"_category":["ccdc_geom_torsion"],"_type":["char"],"_list":["yes"],"_definition":["              The label associated with a particular value of\n               _ccdc_geom_torsion."]},"ccdc_geom_torsion_transformation":{"_name":["_ccdc_geom_torsion_transformation"],"_category":["ccdc_geom_torsion"],"_type":["char"],"_list":["yes"],"_definition":["              Indicates that a value reported by _ccdc_geom_torsion\n               has been transformed by either a function or by combining\n               more than one parameter. If more than one transformation\n               has been applied then these are represented as a space separated\n               list. Likely values are:\n\n                   nint    : nearest integer\n                   sin     : sine\n                   cos     : cosine\n                   tan     : tangent\n                   abs     : absolute\n                   sum     : sum of more than one torsion\n                   min     : minimum of more than one torsion\n                   max     : maximum of more than one torsion"]},"ccdc_geom_bond_type":{"_name":["_ccdc_geom_bond_type"],"_category":["geom_bond"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_bond_atom_site_label_"],"_enumeration":["S","D","T","Q","A","C","E","P",false],"_enumeration_detail":["single bond","double bond","triple bond","quadruple bond","aromatic bond","polymeric bond","delocalized double bond","pi bond","unknown bond type"],"_enumeration_default":[false],"_definition":["              The chemical bond type associated with the connection between\n               the two sites _geom_bond_atom_site_label_1 and *_2. Primarily\n               used for transfer of data between CCDC and Accelrys software."]}}},"cif_compat.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"on_this_dictionary":{"_dictionary_name":["cif_compat.dic"],"_dictionary_version":["1.0"],"_dictionary_update":["1997-01-22"],"_dictionary_history":["\n   1996-06-10  Created from cif_core.dic to include datanames with\n               extensions reflecting alternative units as permitted\n               in the original Core (cifdic.c91)  BMcM\n   1997-01-22  Published (via ftp) as Version 1.0 BMcM/IUCr"]},"atom_site_aniso_b_*_nm":{"_name":["_atom_site_aniso_B_11_nm","_atom_site_aniso_B_12_nm","_atom_site_aniso_B_13_nm","_atom_site_aniso_B_22_nm","_atom_site_aniso_B_23_nm","_atom_site_aniso_B_33_nm"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_aniso_label"],"_related_item":["_atom_site_aniso_U_"],"_related_function":["constant"],"_units":["nm^2^"],"_units_detail":["nanometres squared"],"_definition":["              These are the standard anisotropic atomic displacement\n               components in nanometres squared which appear in the structure\n               factor term:\n\n               T = exp{-1/4 sum~i~ [ sum~j~ (B~ij~ h~i~ h~j~ a*~i~ a*~j~) ] }\n\n               h = the Miller indices\n               a* = the reciprocal-space cell lengths\n\n               The unique elements of the real symmetric matrix are\n               entered by row."]},"atom_site_aniso_b_*_pm":{"_name":["_atom_site_aniso_B_11_pm","_atom_site_aniso_B_12_pm","_atom_site_aniso_B_13_pm","_atom_site_aniso_B_22_pm","_atom_site_aniso_B_23_pm","_atom_site_aniso_B_33_pm"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_aniso_label"],"_related_item":["_atom_site_aniso_U_"],"_related_function":["constant"],"_units":["pm^2^"],"_units_detail":["picometres squared"],"_definition":["              These are the standard anisotropic atomic displacement\n               components in picometres squared which appear in the structure\n               factor term:\n\n               T = exp{-1/4 sum~i~ [ sum~j~ (B~ij~ h~i~ h~j~ a*~i~ a*~j~) ] }\n\n               h = the Miller indices\n               a* = the reciprocal-space cell lengths\n\n               The unique elements of the real symmetric matrix are\n               entered by row."]},"atom_site_aniso_u_*_nm":{"_name":["_atom_site_aniso_U_11_nm","_atom_site_aniso_U_12_nm","_atom_site_aniso_U_13_nm","_atom_site_aniso_U_22_nm","_atom_site_aniso_U_23_nm","_atom_site_aniso_U_33_nm"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_aniso_label"],"_related_item":["_atom_site_aniso_B_"],"_related_function":["constant"],"_units":["nm^2^"],"_units_detail":["nanometres squared"],"_definition":["              These are the standard anisotropic atomic displacement\n               components in nanometres squared which appear in the\n               structure factor term:\n\n               T = exp{-2pi^2^ sum~i~ [sum~j~ (U~ij~ h~i~ h~j~ a*~i~ a*~j~) ] }\n\n               h = the Miller indices\n               a* = the reciprocal-space cell lengths\n\n               The unique elements of the real symmetric matrix are\n               entered by row."]},"atom_site_aniso_u_*_pm":{"_name":["_atom_site_aniso_U_11_pm","_atom_site_aniso_U_12_pm","_atom_site_aniso_U_13_pm","_atom_site_aniso_U_22_pm","_atom_site_aniso_U_23_pm","_atom_site_aniso_U_33_pm"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_aniso_label"],"_related_item":["_atom_site_aniso_B_"],"_related_function":["constant"],"_units":["pm^2^"],"_units_detail":["picometres squared"],"_definition":["              These are the standard anisotropic atomic displacement\n               components in picometres squared which appear in the\n               structure factor term:\n\n               T = exp{-2pi^2^ sum~i~ [sum~j~ (U~ij~ h~i~ h~j~ a*~i~ a*~j~) ] }\n\n               h = the Miller indices\n               a* = the reciprocal-space cell lengths\n\n               The unique elements of the real symmetric matrix are\n               entered by row."]},"atom_site_b_iso_or_equiv_nm":{"_name":["_atom_site_B_iso_or_equiv_nm"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["0.0:"],"_related_item":["_atom_site_U_iso_or_equiv"],"_related_function":["constant"],"_units":["nm^2^"],"_units_detail":["nanometres squared"],"_definition":["              Isotropic temperature factor parameter, or equivalent isotropic\n               temperature factor, B(equiv), in nanometres squared, calculated\n               from anisotropic temperature factor parameters.\n\n               B(equiv) = (1/3) sum~i~[sum~j~(B~ij~ a*~i~ a*~j~ A~i~.A~j~)]\n\n               A     = the real-space cell lengths\n               a*    = the reciprocal-space cell lengths\n               B~ij~ = 8 pi^2^ U~ij~\n\n               Ref: Fischer, R. X. and Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776."]},"atom_site_b_iso_or_equiv_pm":{"_name":["_atom_site_B_iso_or_equiv_pm"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["0.0:"],"_related_item":["_atom_site_U_iso_or_equiv"],"_related_function":["constant"],"_units":["pm^2^"],"_units_detail":["picometres squared"],"_definition":["              Isotropic temperature factor parameter, or equivalent isotropic\n               temperature factor, B(equiv), in picometres squared, calculated\n               from anisotropic temperature factor parameters.\n\n               B(equiv) = (1/3) sum~i~[sum~j~(B~ij~ a*~i~ a*~j~ A~i~.A~j~)]\n\n               A     = the real-space cell lengths\n               a*    = the reciprocal-space cell lengths\n               B~ij~ = 8 pi^2^ U~ij~\n\n               Ref: Fischer, R. X. and Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776."]},"atom_site_cartn_*_nm":{"_name":["_atom_site_Cartn_x_nm","_atom_site_Cartn_y_nm","_atom_site_Cartn_z_nm"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              The atom site coordinates in nanometres specified according to a\n               set of orthogonal Cartesian axes related to the cell axes as\n               specified by the _atom_sites_Cartn_transform_axes description."]},"atom_site_cartn_*_pm":{"_name":["_atom_site_Cartn_x_pm","_atom_site_Cartn_y_pm","_atom_site_Cartn_z_pm"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_units_":["pm"],"_units_detail":["picometres"],"_definition":["              The atom site coordinates in picometres specified according to a\n               set of orthogonal Cartesian axes related to the cell axes as\n               specified by the _atom_sites_Cartn_transform_axes description."]},"atom_site_u_iso_or_equiv_nm":{"_name":["_atom_site_U_iso_or_equiv_nm"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["0.0:0.01"],"_related_item":["_atom_site_B_iso_or_equiv"],"_related_function":["constant"],"_units":["nm^2^"],"_units_detail":["nanomtres squared"],"_definition":["              Isotropic atomic displacement parameter, or equivalent isotropic\n               atomic  displacement parameter, U(equiv), in nanometres squared,\n               calculated from anisotropic atomic displacement  parameters.\n\n               U(equiv) = (1/3) sum~i~[sum~j~(U~ij~ a*~i~ a*~j~ A~i~.A~j~)]\n\n               A     = the real-space cell lengths\n               a*    = the reciprocal-space cell lengths\n\n               Ref: Fischer, R. X.  and Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776)."]},"atom_site_u_iso_or_equiv_pm":{"_name":["_atom_site_U_iso_or_equiv_pm"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["0.0:100000.0"],"_related_item":["_atom_site_B_iso_or_equiv"],"_related_function":["constant"],"_units":["pm^2^"],"_units_detail":["picometres squared"],"_definition":["              Isotropic atomic displacement parameter, or equivalent isotropic\n               atomic  displacement parameter, U(equiv), in picometres squared,\n               calculated from anisotropic atomic displacement  parameters.\n\n               U(equiv) = (1/3) sum~i~[sum~j~(U~ij~ a*~i~ a*~j~ A~i~.A~j~)]\n\n               A     = the real-space cell lengths\n               a*    = the reciprocal-space cell lengths\n\n               Ref: Fischer, R. X.  and Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776).\n               atomic  displacement parameter calculated from anisotropic"]},"atom_type_radius_*_nm":{"_name":["_atom_type_radius_bond_nm","_atom_type_radius_contact_nm"],"_category":["atom_type"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_enumeration_range":["0.0:0.5"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              The effective intra- and intermolecular bonding radii in\n               nanometres of this atom type."]},"atom_type_radius_*_pm":{"_name":["_atom_type_radius_bond_pm","_atom_type_radius_contact_pm"],"_category":["atom_type"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_enumeration_range":["0.0:500.0"],"_units":["A"],"_units_detail":["pm"],"_definition":["              The effective intra- and intermolecular bonding radii in\n               picometres of this atom type."]},"cell_length_*_nm":{"_name":["_cell_length_a_nm","_cell_length_b_nm","_cell_length_c_nm"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              Unit-cell lengths corresponding to the structure reported.\n               The values of _refln_index_h, *_k, *_l must correspond to the\n               cell defined by these values and _cell_angle_ values.\n               The values of _diffrn_refln_index_h, *_k, *_l may not corres-\n               pond to these values if a cell transformation took place\n               following the measurement of diffraction intensities. See also\n               _diffrn_reflns_transf_matrix_."]},"cell_length_*_pm":{"_name":["_cell_length_a_pm","_cell_length_b_pm","_cell_length_c_pm"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["pm"],"_units_detail":["picometres"],"_definition":["              Unit-cell lengths corresponding to the structure reported.\n               The values of _refln_index_h, *_k, *_l must correspond to the\n               cell defined by these values and _cell_angle_ values.\n               The values of _diffrn_refln_index_h, *_k, *_l may not corres-\n               pond to these values if a cell transformation took place\n               following the measurement of diffraction intensities. See also\n               _diffrn_reflns_transf_matrix_."]},"cell_volume_nm":{"_name":["_cell_volume_nm"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units_":["nm^3^"],"_units_detail":["cubic nanometres"],"_definition":["              Cell volume V in nanometres cubed.\n\n               V = a b c [1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma)\n                           + 2 cos(alpha) cos(beta) cos(gamma) ] ^1/2^\n\n               a     = _cell_length_a\n               b     = _cell_length_b\n               c     = _cell_length_c\n               alpha = _cell_angle_alpha\n               beta  = _cell_angle_beta\n               gamma = _cell_angle_gamma"]},"cell_volume_pm":{"_name":["_cell_volume_pm"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units_":["pm^3^"],"_units_detail":["cubic picometres"],"_definition":["              Cell volume V in picometres cubed..\n\n               V = a b c [1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma)\n                           + 2 cos(alpha) cos(beta) cos(gamma) ] ^1/2^\n\n               a     = _cell_length_a\n               b     = _cell_length_b\n               c     = _cell_length_c\n               alpha = _cell_angle_alpha\n               beta  = _cell_angle_beta\n               gamma = _cell_angle_gamma"]},"cell_measurement_pressure_gpa":{"_name":["_cell_measurement_pressure_gPa"],"_category":["cell_measurement"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["gPa"],"_units_detail":["gigapascals"],"_definition":["              The pressure at which the unit-cell parameters were measured (not\n               the pressure used to synthesize the sample)."]},"cell_measurement_temperature_c":{"_name":["_cell_measurement_temperature_C"],"_category":["cell_measurement"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["-273.16:"],"_units":["C"],"_units_detail":["degrees Celsius"],"_definition":["              The temperature at which the unit-cell parameters were measured\n               (not the temperature of synthesis)."]},"cell_measurement_wavelength_nm":{"_name":["_cell_measurement_wavelength_nm"],"_category":["cell_measurement"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              The wavelength in nanometres of the radiation used to measure\n               the unit cell.  If this is not specified, the wavelength is\n               assumed to be the same as that given in\n               _diffrn_radiation_wavelength."]},"cell_measurement_wavelength_pm":{"_name":["_cell_measurement_wavelength_pm"],"_category":["cell_measurement"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["pm"],"_units_detail":["picometres"],"_definition":["              The wavelength in picometres of the radiation used to measure\n               the unit cell. If this is not specified, the wavelength is\n               assumed to be the same as that given in\n               _diffrn_radiation_wavelength."]},"chemical_melting_point_c":{"_name":["_chemical_melting_point_C"],"_category":["chemical"],"_type":["numb"],"_enumeration_range":["-273.16:"],"_units":["C"],"_units_detail":["degrees Celsius"],"_definition":["              The temperature in degrees Celsius at which a crystalline solid\n               changes to a liquid."]},"diffrn_ambient_pressure_gpa":{"_name":["_diffrn_ambient_pressure_gPa"],"_category":["diffrn"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["gPa"],"_units_detail":["gigapascals"],"_definition":["              The pressure in gigapascals at which the diffraction data\n               were measured."]},"diffrn_ambient_temperature_c":{"_name":["_diffrn_ambient_temperature_C"],"_category":["diffrn"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["-273.16:"],"_units":["C"],"_units_detail":["degrees Celsius"],"_definition":["             The mean temperature in degrees Celsius at which the\n              diffraction data were measured."]},"diffrn_radiation_filter_edge_nm":{"_name":["_diffrn_radiation_filter_edge_nm"],"_category":["diffrn_radiation"],"_type":["numb"],"_list":["both"],"_list_reference":["_diffrn_radiation_wavelength_id"],"_enumeration_range":["0.0:"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              Absorption edge in nanometres of the radiation filter used."]},"diffrn_radiation_filter_edge_pm":{"_name":["_diffrn_radiation_filter_edge_pm"],"_category":["diffrn_radiation"],"_type":["numb"],"_list":["both"],"_list_reference":["_diffrn_radiation_wavelength_id"],"_enumeration_range":["0.0:"],"_units":["pm"],"_units_detail":["picometres"],"_definition":["              Absorption edge in picometres of the radiation filter used."]},"diffrn_radiation_wavelength_nm":{"_name":["_diffrn_radiation_wavelength_nm"],"_category":["diffrn_radiation"],"_type":["numb"],"_list":["both"],"_list_reference":["_diffrn_radiation_wavelength_id"],"_enumeration_range":["0.0:"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              The radiation wavelength in nanometres."]},"diffrn_radiation_wavelength_pm":{"_name":["_diffrn_radiation_wavelength_pm"],"_category":["diffrn_radiation"],"_type":["numb"],"_list":["both"],"_list_reference":["_diffrn_radiation_wavelength_id"],"_enumeration_range":["0.0:"],"_units":["pm"],"_units_detail":["picometres"],"_definition":["              The radiation wavelength in picometres."]},"diffrn_refln_elapsed_time_hr":{"_name":["_diffrn_refln_elapsed_time_hr"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["hr"],"_units_detail":["hours"],"_definition":["              Elapsed time in hours from the start of diffraction\n               measurement to the measurement of this intensity."]},"diffrn_refln_elapsed_time_sec":{"_name":["_diffrn_refln_elapsed_time_sec"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["sec"],"_units_detail":["seconds"],"_definition":["              Elapsed time in seconds from the start of diffraction\n               measurement to the measurement of this intensity."]},"diffrn_refln_sint/lambda_nm":{"_name":["_diffrn_refln_sint/lambda_nm"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["nm^-1^"],"_units_detail":["reciprocal nanometres"],"_definition":["              The sine theta over wavelength value in reciprocal\n               nanometres for this reflection."]},"diffrn_refln_sint/lambda_pm":{"_name":["_diffrn_refln_sint/lambda_pm"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["pm^-1^"],"_units_detail":["reciprocal picometres"],"_definition":["              The sine theta over wavelength value in reciprocal\n               picometres for this reflection."]},"diffrn_refln_wavelength_nm":{"_name":["_diffrn_refln_wavelength_nm"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              The mean wavelength in nanometres of radiation used to measure\n               the intensity of this reflection. This is an important parameter\n               for data collected using energy dispersive detectors or the\n               Laue method."]},"diffrn_refln_wavelength_pm":{"_name":["_diffrn_refln_wavelength_pm"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["pm"],"_units_detail":["picometres"],"_definition":["              The mean wavelength in picometres of radiation used to measure\n               the intensity of this reflection. This is an important parameter\n               for data collected using energy dispersive detectors or the\n               Laue method."]},"exptl_absorpt_coefficient_mu_cm":{"_name":["_exptl_absorpt_coefficient_mu_cm"],"_category":["exptl"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["cm^-1^"],"_units_detail":["reciprocal centimetres"],"_definition":["              The absorption coefficient mu in reciprocal centimetres\n               calculated from the atomic content of the cell, the density and\n               the radiation wavelength."]},"exptl_crystal_size_*_cm":{"_name":["_exptl_crystal_size_max_cm","_exptl_crystal_size_mid_cm","_exptl_crystal_size_min_cm","_exptl_crystal_size_rad_cm"],"_category":["exptl_crystal"],"_type":["numb"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration_range":["0.0:"],"_units":["cm"],"_units_detail":["centimetres"],"_definition":["              The maximum, medial and minimum dimensions of the crystal. If\n               the crystal is a sphere or a cylinder then the *_rad item is\n               the radius. These may appear in a list with _exptl_crystal_id\n               if multiple crystals are used in the experiment."]},"exptl_crystal_face_perp_dist_cm":{"_name":["_exptl_crystal_face_perp_dist_cm"],"_category":["exptl_crystal_face"],"_type":["numb"],"_list":["yes"],"_list_reference":["_exptl_crystal_face_index_"],"_enumeration_range":["0.0:"],"_units":["cm"],"_units_detail":["centimetres"],"_definition":["              The perpendicular distance in centimetres of the face to the\n               centre of rotation of the crystal."]},"geom_bond_distance_nm":{"_name":["_geom_bond_distance_nm"],"_category":["geom_bond"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_bond_atom_site_label_"],"_enumeration_range":["0.0:"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              The intramolecular bond distance in nanometres."]},"geom_bond_distance_pm":{"_name":["_geom_bond_distance_pm"],"_category":["geom_bond"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_bond_atom_site_label_"],"_enumeration_range":["0.0:"],"_units":["pm"],"_units_detail":["picometres"],"_definition":["              The intramolecular bond distance in picometres."]},"geom_contact_distance_nm":{"_name":["_geom_contact_distance_nm"],"_category":["geom_contact"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_contact_atom_site_label_"],"_enumeration_range":["0.0:"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              The interatomic contact distance in nanometres."]},"geom_contact_distance_pm":{"_name":["_geom_contact_distance_pm"],"_category":["geom_contact"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_contact_atom_site_label_"],"_enumeration_range":["0.0:"],"_units":["pm"],"_units_detail":["picometres"],"_definition":["              The interatomic contact distance in picometres."]},"refine_diff_density_*_nm":{"_name":["_refine_diff_density_max_nm","_refine_diff_density_min_nm","_refine_diff_density_rms_nm"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_units":["e_nm^-3^"],"_units_detail":["electrons per cubic nanometre"],"_definition":["              The largest, smallest and root-mean-square-deviation in\n               electrons per nanometre cubed of the electron density in the\n               final difference Fourier map. The *_rms value is measured with\n               respect to the arithmetic mean density, and is derived from\n               summations over each grid point in the asymmetric unit of\n               the cell. This quantity is useful for assessing the\n               significance of *_min and *_max values, and also for\n               defining suitable contour levels."]},"refine_diff_density_*_pm":{"_name":["_refine_diff_density_max_pm","_refine_diff_density_min_pm","_refine_diff_density_rms_pm"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_units":["e_pm^-3^"],"_units_detail":["electrons per cubic picometre"],"_definition":["              The largest, smallest and root-mean-square-deviation in\n               electrons per picometre cubed of the electron density in the\n               final difference Fourier map. The *_rms value is measured with\n               respect to the arithmetic mean density, and is derived from\n               summations over each grid point in the asymmetric unit of\n               the cell. This quantity is useful for assessing the\n               significance of *_min and *_max values, and also for\n               defining suitable contour levels."]},"refln_mean_path_length_tbar_cm":{"_name":["_refln_mean_path_length_tbar_cm"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_units":["mm"],"_units_detail":["centimetres"],"_definition":["              Mean path length in centimetres through the crystal for this\n               reflection."]},"refln_sint/lambda_nm":{"_name":["_refln_sint/lambda_nm"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration_range":["0.0:"],"_units":["nm^-1^"],"_units_detail":["reciprocal nanometres"],"_definition":["              The (sin theta)/lambda in reciprocal nanometres for this\n               reflection."]},"refln_sint/lambda_pm":{"_name":["_refln_sint/lambda_pm"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration_range":["0.0:"],"_units":["pm^-1^"],"_units_detail":["reciprocal picometres"],"_definition":["              The (sin theta)/lambda in reciprocal picometres for this\n               reflection."]},"refln_wavelength_nm":{"_name":["_refln_wavelength_nm"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration_range":["0.0:"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              The mean wavelength in nanometres of radiation used to measure\n               this reflection.  This is an important parameter for data\n               collected using energy-dispersive detectors or the Laue method."]},"refln_wavelength_pm":{"_name":["_refln_wavelength_pm"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration_range":["0.0:"],"_units":["pm"],"_units_detail":["picometres"],"_definition":["              The mean wavelength in picometres of radiation used to measure\n               this reflection.  This is an important parameter for data\n               collected using energy-dispersive detectors or the Laue method."]},"reflns_d_resolution_*_nm":{"_name":["_reflns_d_resolution_high_nm","_reflns_d_resolution_low_nm"],"_category":["reflns"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["nm"],"_units_detail":["nanometres"],"_definition":["              The highest and lowest resolution in nanometres for the\n               interplanar spacings in the reflection data. These are the\n               smallest and largest d values."]},"reflns_d_resolution_*_pm":{"_name":["_reflns_d_resolution_high_pm","_reflns_d_resolution_low_pm"],"_category":["reflns"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["pm"],"_units_detail":["picometres"],"_definition":["              The highest and lowest resolution in picometres for the\n               interplanar spacings in the reflection data. These are the\n               smallest and largest d values."]}}},"cif_core_restraints.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"on_this_dictionary":{"_dictionary_name":["cif_core_restraints.dic"],"_dictionary_version":["1.0"],"_dictionary_update":["2011-03-09"],"_dictionary_history":["\n   2009-18-10  Following consultations between the user community and\n               I. David Brown and Ilia Guzei, IDB started preparing this\n               dictionary using DDL1 by creating items\n               required by distance and angle restraints.\n\n   2009-12-09  IDB Completed first draft.\n\n   2010-01-13  IDB Corrected minor errors detected by IG prior to DMG review.\n\n   2010-01-14  IDB: Run through vcif by Brian McMahon and corrections made.\n               esd replaced by su in _type_conditions.\n\n   2010-06-03  IDB: U_ISO, U_SIMIILAR.\n\n   2010-09-15  IDB: The revised rigid body description is added.\n\n   2010-10-15  IDB: Corrections from H. Bernstein made.\n\n   2010-12-09  NJA: minor editing.\n\n   2011-01-24  BMcM: minor editing incorporating authors' final revisions.\n\n   2011-03-09  BMcM: released"]},"restr_[]":{"_name":["_restr_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              This category is for describing restraints that cannot be\n               described elsewhere."]},"restr_special_details":{"_name":["_restr_special_details"],"_category":["restr"],"_type":["char"],"_definition":["              Text describing any restraint or constraint that cannot be\n               described using any of the the other restraint items.\n               See also _atom_site_restraints."]},"restr_angle_[]":{"_name":["_restr_angle_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _restr_angle_atom_site_label_1\n    _restr_angle_site_symmetry_1\n    _restr_angle_atom_site_label_2\n    _restr_angle_atom_site_label_3\n    _restr_angle_site_symmetry_3\n    _restr_angle_target\n    _restr_angle_target_weight_param\n    _restr_angle_diff\n    _restr_angle_details\n       C1 1_555  C2  C3 1_555 120  1   -0.3 'generated by JANA'\n       C2 1_555  C3  C4 3_455 120  1.5  0.5 ?"],"_example_detail":["\nExample 1."],"_definition":["              Items in this category define angles that were restrained\n               in the final refinement."]},"restr_angle_atom_site_label_":{"_name":["_restr_angle_atom_site_label_1","_restr_angle_atom_site_label_2","_restr_angle_atom_site_label_3"],"_category":["restr_angle"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site labels used to define the angle. Atom 2\n               is at the apex of the angle."]},"restr_angle_details":{"_name":["_restr_angle_details"],"_category":["restr_angle"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_angle_atom_site_label_"],"_definition":["              A free-text description of the restraint."]},"restr_angle_diff":{"_name":["_restr_angle_diff"],"_category":["restr_angle"],"_type":["numb"],"_type_conditions":["su"],"_list":["yes"],"_list_reference":["_restr_angle_atom_site_label_"],"_enumeration_range":["0:"],"_units":["degrees"],"_definition":["              The difference between the target and the refined angle."]},"restr_angle_site_symmetry_":{"_name":["_restr_angle_site_symmetry_1","_restr_angle_site_symmetry_2","_restr_angle_site_symmetry_3"],"_category":["restr_angle"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_angle_atom_site_label_"],"_enumeration_default":["1_555"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The symmetry transformation needed to generate the coordinates\n               of the three atoms that define the angle.\n\n               The symmetry code of each atom site is given as the\n\t       symmetry-equivalent position number 'n' and the cell\n\t       translation number 'klm'. These numbers are combined\n\t       to form the code n_klm. The character string n_klm is\n\t       composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the angle. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"restr_angle_target":{"_name":["_restr_angle_target"],"_category":["restr_angle"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_angle_atom_site_label_"],"_enumeration_range":["0:180"],"_units":["degrees"],"_definition":["              The expectation angle defined by the three atoms.\n               This is the target angle for the restrained refinement."]},"restr_angle_target_weight_param":{"_name":["_restr_angle_target_weight_param"],"_category":["restr_angle"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_angle_atom_site_label_"],"_enumeration_range":["0:180"],"_enumeration_default":["0"],"_units":["degrees"],"_definition":["              Weighting parameter = sqrt(1/weight).\n               It is the expectation value of the difference between\n               the refined value and the target.\n               If this parameter is set to zero, the angle will be constrained\n               to refine to the target value.\n               If this item is absent, its value will be taken as zero\n               and the distance will be constrained."]},"restr_distance_[]":{"_name":["_restr_distance_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              This category describes restraints applied to\n               distances during the final refinement."],"_example":["\n    loop_\n    _restr_distance_atom_site_label_1\n    _restr_distance_atom_site_label_2\n    _restr_distance_site_symmetry_2\n    _restr_distance_target\n    _restr_distance_target_weight_param\n    _restr_distance_diff\n    _restr_distance_details\n      C1   C2  1_555  1.524  0.04 -0.032 'generated by SHELX DFIX'\n      C2   C3  1_555  1.340  0.04  0.051 'generated by SHELX DFIX'\n      Na1  Ca1 1_555  0.0    0.0   0.0   'Na1 is constrained to occupy Ca site'\n      Fe1  Ca1 1_555  0.0    0.0   0.0   ?\n      Al1  Ca1 1_555  0.0    0.0   0.0   ?"],"_example_detail":["Example 1."]},"restr_distance_atom_site_label_":{"_name":["_restr_distance_atom_site_label_1","_restr_distance_atom_site_label_2"],"_category":["restr_distance"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site labels of the two atoms defining\n               the distance restrained."]},"restr_distance_details":{"_name":["_restr_distance_details"],"_category":["restr_distance"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_distance_atom_site_label_"],"_definition":["              A free-text description of the restraint."]},"restr_distance_diff":{"_name":["_restr_distance_diff"],"_category":["restr_distance"],"_type":["numb"],"_type_conditions":["su"],"_list":["yes"],"_list_reference":["_restr_distance_atom_site_label_"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The difference between the target and the refined distance."]},"restr_distance_site_symmetry_":{"_name":["_restr_distance_site_symmetry_1","_restr_distance_site_symmetry_2"],"_category":["restr_distance"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_distance_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_enumeration_default":["1_555"],"_definition":["              The symmetry transformation needed to generate the coordinates\n               of the two atoms that define the distance.\n\n               The symmetry code of each atom site is given as the\n\t       symmetry-equivalent position number 'n' and the cell\n\t       translation number 'klm'. These numbers are combined\n\t       to form the code n_klm. The character string n_klm is\n\t       composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the distance. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"restr_distance_target":{"_name":["_restr_distance_target"],"_category":["restr_distance"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_distance_atom_site_label_"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The expectation distance between the two atoms.\n               This is the target distance for the restrained refinement."]},"restr_distance_target_weight_param":{"_name":["_restr_distance_target_weight_param"],"_category":["restr_distance"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_distance_atom_site_label_"],"_enumeration_default":["0"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              Weighting parameter = sqrt(1/weight).\n               It is the expectation value of the difference between\n               the refined value and the target.\n               If this parameter is set to zero, the distance will be\n               constrained to refine to the target value.\n               If this item is absent, its value will be taken as zero\n               and the distance will be constrained."]},"restr_distance_min_[]":{"_name":["_restr_distance_min_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Items in this category offer power-law and exponential\n               expressions for a function designed to prevent two atoms\n               occupying the same location."],"_example":["\n   loop_\n   _restr_distance_min_atom_site_label_1\n   _restr_distance_min_site_symmetry_1\n   _restr_distance_min_atom_site_label_2\n   _restr_distance_min_site_symmetry_2\n   _restr_distance_min_A\n   _restr_distance_min_B\n   _restr_distance_min_C\n   _restr_distance_min_E\n   _restr_distance_min_F\n   _restr_distance_min_G\n   _restr_distance_min_distance\n   _restr_distance_min_details\n     O1 1_555 O2 1_555 0 . . 1 2.8 0.3 2.75(1) 'using the exponential restraint'\n     O2 1_555 O3 2_455 0 0 0 1 2.8 0   2.83(1) 'using the hard sphere model'"],"_example_detail":["Example 1."]},"restr_distance_min_a":{"_name":["_restr_distance_min_A"],"_category":["restr_distance_min"],"_type":["numb"],"_list":["yes"],"_list_reference":["restr_distance_min_atom_site_label_"],"_enumeration_range":["0:"],"_enumeration_default":["0"],"_definition":["              The weight associated with the difference between the\n               refined distance D and the prescribed minimum distance\n               (B or F) is given by the expression\n\n               w = A*(B/D)^C^ + E*exp((D-F)/G)\n\n               A and E are dimensionless weighting parameters.\n               Either function could be used alone by setting A or E to zero.\n               The default values of A and E are zero.\n\n               If A=0, B and C are undefined; if E=0, F and G are undefined.\n\n               A hard-sphere contact can be generated by setting E=1,\n               F=prescribed minimum distance and G=0.  In this case G\n               (combined with a non-zero E) should be treated as a flag\n               indicating a hard-sphere interaction with a target distance\n               of F so as to avoid division by zero."]},"restr_distance_min_atom_site_label_":{"_name":["_restr_distance_min_atom_site_label_1","_restr_distance_min_atom_site_label_2"],"_category":["restr_distance_min"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site labels for the two atoms that are kept apart."]},"restr_distance_min_b":{"_name":["_restr_distance_min_B"],"_category":["restr_distance_min"],"_type":["numb"],"_list":["yes"],"_list_reference":["restr_distance_min_atom_site_label_"],"_enumeration_range":["0:"],"_enumeration_default":["0"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The weight associated with the difference between the\n               refined distance D and the prescribed minimum distance\n               (B or F) is given by the expression\n\n               w = A*(B/D)^C^ + E*exp((D-F)/G)\n\n               A and E are dimensionless weighting parameters.\n               Either function could be used alone by setting A or E to zero.\n               The default values of A and E are zero.\n\n               If A=0, B and C are undefined; if E=0, F and G are undefined.\n\n               A hard-sphere contact can be generated by setting E=1,\n               F=prescribed minimum distance and G=0. In this case G\n               (combined with a non-zero E) should be treated as a flag\n               indicating a hard-sphere interaction with a target\n               distance of F so as to avoid division by zero."]},"restr_distance_min_c":{"_name":["_restr_distance_min_C"],"_category":["restr_distance_min"],"_type":["numb"],"_list":["yes"],"_list_reference":["restr_distance_min_atom_site_label_"],"_definition":["              The weight associated with the difference between the\n               refined distance D and the prescribed minimum distance\n               (B or F) is given by the expression\n\n               w = A*(B/D)^C^ + E*exp((D-F)/G)\n\n               A and E are dimensionless weighting parameters.\n               Either function could be used alone by setting A or E to zero.\n               The default values of A and E are zero.\n\n               If A=0, B and C are undefined; if E=0, F and G are undefined.\n\n               A hard-sphere contact can be generated by setting E=1,\n               F=prescribed minimum distance and G=0.  In this case G\n               (combined with a non-zero E) should be treated as a flag\n               indicating a hard-sphere interaction with a target\n               distance of F so as to avoid division by zero."]},"restr_distance_min_details":{"_name":["_restr_distance_min_details"],"_category":["restr_distance_min"],"_type":["char"],"_list":["yes"],"_list_reference":["restr_distance_min_atom_site_label_"],"_definition":["              A text description of the restraint giving details not\n               given elsewhere."]},"restr_distance_min_difference":{"_name":["_restr_distance_min_difference"],"_category":["restr_distance_min"],"_type":["numb"],"_list":["yes"],"_list_reference":["restr_distance_min_atom_site_label_"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The difference in angstroms between the refined distance\n               of approach of the two atoms and the target distance B or F:\n\n               difference = D - B or D - F"]},"restr_distance_min_distance":{"_name":["_restr_distance_min_distance"],"_category":["restr_distance_min"],"_type":["numb"],"_list":["yes"],"_list_reference":["restr_distance_min_atom_site_label_"],"_enumeration_range":["0:"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The refined distance, D, between the two atoms."]},"restr_distance_min_e":{"_name":["_restr_distance_min_E"],"_category":["restr_distance_min"],"_type":["numb"],"_list":["yes"],"_list_reference":["restr_distance_min_atom_site_label_"],"_enumeration_default":["0"],"_definition":["              The weight associated with the difference between the\n               refined distance D and the prescribed minimum distance\n               (B or F) is given by the expression\n\n               w = A*(B/D)^C^ + E*exp((D-F)/G)\n\n               A and E are dimensionless weighting parameters.\n               Either function could be used alone by setting A or E to zero.\n               The default values of A and E are zero.\n\n               If A=0, B and C are undefined; if E=0, F and G are undefined.\n\n               A hard-sphere contact can be generated by setting E=1,\n               F=prescribed minimum distance and G=0.  In this case G\n               (combined with a non-zero E) should be treated as a flag\n               indicating a hard-sphere interaction with a target\n               distance of F so as to avoid division by zero."]},"restr_distance_min_f":{"_name":["_restr_distance_min_F"],"_category":["restr_distance_min"],"_type":["numb"],"_list":["yes"],"_list_reference":["restr_distance_min_atom_site_label_"],"_enumeration_range":["0:"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The weight associated with the difference between the\n               refined distance D and the prescribed minimum distance\n               (B or F) is given by the expression\n\n               w = A*(B/D)^C^ + E*exp((D-F)/G)\n\n               A and E are dimensionless weighting parameters.\n               Either function could be used alone by setting A or E to zero.\n               The default values of A and E are zero.\n\n               If A=0, B and C are undefined; if E=0, F and G are undefined.\n\n               A hard-sphere contact can be generated by setting E=1,\n               F=prescribed minimum distance and G=0.  In this case G\n               (combined with a non-zero E) should be treated as a flag\n               indicating a hard-sphere interaction with a target\n               distance of F so as to avoid division by zero."]},"restr_distance_min_g":{"_name":["_restr_distance_min_G"],"_category":["restr_distance_min"],"_type":["numb"],"_list":["yes"],"_list_reference":["restr_distance_min_atom_site_label_"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The weight associated with the difference between\n               the refined distance D and the prescribed minimum\n               distance (B or F) is given by the expression\n\n               w = A*(B/D)^C^ + E*exp((D-F)/G)\n\n               A and E are dimensionless weighting parameters.\n               Either function could be used alone by setting A or E to zero.\n               The default values of A and E are zero.\n\n               If A=0, B and C are undefined; if E=0, F and G are undefined.\n\n               A hard-sphere contact can be generated by setting E=1,\n               F=prescribed minimum distance and G=0.  In this case G\n               (combined with a non-zero E) should be treated as a flag\n               indicating a hard-sphere interaction with a target\n               distance of F so as to avoid division by zero."]},"restr_distance_min_site_symmetry_":{"_name":["_restr_distance_min_site_symmetry_1","_restr_distance_min_site_symmetry_2"],"_category":["restr_distance_min"],"_type":["char"],"_list":["yes"],"_list_reference":["restr_distance_min_atom_site_label_"],"_definition":["              The site symmetries of the two atoms kept apart.\n\n               The symmetry code of each atom site is given as the\n\t       symmetry-equivalent position number 'n' and the cell\n\t       translation number 'klm'. These numbers are combined\n\t       to form the code n_klm. The character string n_klm is\n\t       composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atoms that are kept apart.  These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"restr_equal_angle_[]":{"_name":["_restr_equal_angle_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Items in this category list the atoms defining the angles\n               that are restrained to be equal in the final refinement."],"_example":["\n    loop_\n    _restr_equal_angle_atom_site_label_1\n    _restr_equal_angle_site_symmetry_1\n    _restr_equal_angle_atom_site_label_2   # Atom 2 is at the apex of the angle\n    _restr_equal_angle_site_symmetry_2\n    _restr_equal_angle_atom_site_label_3\n    _restr_equal_angle_site_symmetry_3\n    _restr_equal_angle_class_id\n    _restr_equal_angle_detail\n      C1 1_555  C2  1_555  C3 1_555 1  'Benzene ring with mirror symmetry'\n      C2 1_555  C3  1_555  C4 2_655 2  ?\n      C4 1_555  C5  1_555  C6 1_555 2  ?\n      C5 1_555  C6  1_555  C1 1_555 1  ?"],"_example_detail":["Example 1."]},"restr_equal_angle_atom_site_label_":{"_name":["_restr_equal_angle_atom_site_label_1","_restr_equal_angle_atom_site_label_2","_restr_equal_angle_atom_site_label_3"],"_category":["restr_equal_angle"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site labels of the three atoms that define one of\n               the angles restrained to be equal to other angles in\n               the same class."]},"restr_equal_angle_class_id":{"_name":["_restr_equal_angle_class_id"],"_category":["restr_equal_angle"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_angle_atom_site_label_"],"_enumeration_default":["1"],"_definition":["              A character string identifying the class of equal angles\n               to which this angle belongs."]},"restr_equal_angle_details":{"_name":["_restr_equal_angle_detail"],"_category":["restr_equal_angle"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_angle_atom_site_label_"],"_definition":["              A text description giving details of an angle in\n               a class of angles that are restrained to be equal."]},"restr_equal_angle_site_symmetry_":{"_name":["_restr_equal_angle_site_symmetry_1","_restr_equal_angle_site_symmetry_2","_restr_equal_angle_site_symmetry_3"],"_category":["restr_equal_angle"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_angle_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_enumeration_default":["1_555"],"_definition":["              The site symmetries of the three atoms that define an angle\n               restrained to be equal to other angles in the same class.\n\n               The symmetry code of each atom site is given as the\n\t       symmetry-equivalent position number 'n' and the cell\n\t       translation number 'klm'. These numbers are combined\n\t       to form the code n_klm. The character string n_klm is\n\t       composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the angle. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"restr_equal_angle_class_[]":{"_name":["_restr_equal_angle_class_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Items in this category give details of the target angles\n               for each class of angles that are restrained to be equal\n               in the final refinement."],"_example":["\n    loop_\n    _restr_equal_angle_class_class_id\n    _restr_equal_angle_class_target_weight_param\n    _restr_equal_angle_class_average\n    _restr_equal_angle_class_esd\n    _restr_equal_angle_class_diff_max\n    _restr_equal_angle_class_detail\n      1  0.50  123.52  0.32 0.62  ?\n      2  0.50  118.23  0.52 1.43  ?"],"_example_detail":["Example 1."]},"restr_equal_angle_class_average":{"_name":["_restr_equal_angle_class_average"],"_category":["restr_equal_angle_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_equal_angle_class_class_id"],"_enumeration_range":["0:"],"_units":["degrees"],"_definition":["              The average angle in the class of angles restrained to\n               be the same after refinement."]},"restr_equal_angle_class_class_id":{"_name":["_restr_equal_angle_class_class_id"],"_category":["restr_equal_angle_class"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_restr_equal_angle_class_id"],"_enumeration_default":["1"],"_definition":["              A character string that identifies the class of angles\n               whose properties are described."]},"restr_equal_angle_class_detail":{"_name":["_restr_equal_angle_class_detail"],"_category":["restr_equal_angle_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_angle_class_class_id"],"_definition":["              A text description giving details of the class of angles that\n               are restrained to be equal."]},"restr_equal_angle_class_diff_max":{"_name":["_restr_equal_angle_class_diff_max"],"_category":["restr_equal_angle_class"],"_type":["numb"],"_type_conditions":["su"],"_list":["yes"],"_list_reference":["_restr_equal_angle_class_class_id"],"_enumeration_range":["0:"],"_units":["degrees"],"_definition":["              The maximum deviation of an angle in the class from the\n               class average after refinement."]},"restr_equal_angle_class_esd":{"_name":["_restr_equal_angle_class_esd"],"_category":["restr_equal_angle_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_equal_angle_class_class_id"],"_enumeration_range":["0:"],"_units":["degrees"],"_definition":["              The actual estimated standard deviation of the angles in the\n               class from their average after refinement.\n               This number is expected to be similar to the value set for\n               _restr_equal_angle_class_target_weight_param."]},"restr_equal_angle_class_target_weight_param":{"_name":["_restr_equal_angle_class_target_weight_param"],"_category":["restr_equal_angle_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_equal_angle_class_class_id"],"_enumeration_range":["0:"],"_enumeration_default":["0"],"_units":["degrees"],"_definition":["              The weighting parameter = sqrt(1/weight).\n               The expectation value of the estimated standard deviation of\n               the angles in the class from their average after refinement.\n               This value determines the weight assigned to the restraint.\n               If it is zero the angles are constrained to be equal.\n               The default value is zero."]},"restr_equal_distance_[]":{"_name":["_restr_equal_distance_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Items in this category list the atoms defining the distances\n               that are restrained to be equal in the final refinement."],"_example":["\n    loop_\n    _restr_equal_distance_atom_site_label_1\n    _restr_equal_distance_site_symmetry_1\n    _restr_equal_distance_atom_site_label_2\n    _restr_equal_distance_site_symmetry_2\n    _restr_equal_distance_class_id\n    _restr_equal_distance_details\n      C1 1_555  C2 1_555  1  'C1-C2 and C3-C4 are restrained to be equal'\n      C2 1_555  C3 1_555  2  'C2-C3, C4-C5 and C5-C6 are restrained to be equal'\n      C3 1_555  C4 2_655  1  ?\n      C4 1_555  C5 1_555  2  ?\n      C5 1_555  C6 1_555  2  ?"],"_example_detail":["Example 1."]},"restr_equal_distance_atom_site_label_":{"_name":["_restr_equal_distance_atom_site_label_1","_restr_equal_distance_atom_site_label_2"],"_category":["restr_equal_distance"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site labels of the two atoms that define one of the\n               distances restrained to be equal to other distances in\n               the same class."]},"restr_equal_distance_class_id":{"_name":["_restr_equal_distance_class_id"],"_category":["restr_equal_distance"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_distance_atom_site_label_"],"_enumeration_default":["1"],"_definition":["              A character string identifying the class of equal distances\n               to which this distance belongs."]},"restr_equal_distance_details":{"_name":["_restr_equal_distance_details"],"_category":["restr_equal_distance"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_distance_atom_site_label_"],"_definition":["              A text description giving details of a distance in\n               a class of distances that are restrained to be equal."]},"restr_equal_distance_site_symmetry_":{"_name":["_restr_equal_distance_site_symmetry_1","_restr_equal_distance_site_symmetry_2"],"_category":["restr_equal_distance"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_distance_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_enumeration_default":["1_555"],"_definition":["              The site symmetries of the two atoms that define a distance\n               restrained to be equal to other distances in the same\n               class.\n\n               The symmetry code of each atom site is given as the\n\t       symmetry-equivalent position number 'n' and the cell\n\t       translation number 'klm'. These numbers are combined\n\t       to form the code n_klm. The character string n_klm is\n\t       composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the distance. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"restr_equal_distance_class_[]":{"_name":["_restr_equal_distance_class_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Items in this category give details of the target distances\n               for each class of distances that are restrained to be equal\n               in the final refinement."],"_example":["\n    loop_\n    _restr_equal_distance_class_class_id\n    _restr_equal_distance_class_target_weight_param\n    _restr_equal_distance_class_average\n    _restr_equal_distance_class_esd\n    _restr_equal_distance_class_diff_max\n    _restr_equal_distance_class_details\n             1  0.04   1.534  0.032  0.053   ?\n             2  0.04   1.338  0.052  0.103   ?"],"_example_detail":["Example 1."]},"restr_equal_distance_class_average":{"_name":["_restr_equal_distance_class_average"],"_category":["restr_equal_distance_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_equal_distance_class_class_id"],"_enumeration_range":["0:"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The average distance in the class of distances restrained to\n               be the same after refinement."]},"restr_equal_distance_class_class_id":{"_name":["_restr_equal_distance_class_class_id"],"_category":["restr_equal_distance_class"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_restr_equal_distance_class_id"],"_enumeration_default":["1"],"_definition":["              A character string that identifies the class of distances\n               whose properties are described."]},"restr_equal_distance_class_details":{"_name":["_restr_equal_distance_class_details"],"_category":["restr_equal_distance_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_distance_class_class_id"],"_definition":["              A text description giving details of the class of distances that\n               are restrained to be equal."]},"restr_equal_distance_class_diff_max":{"_name":["_restr_equal_distance_class_diff_max"],"_category":["restr_equal_distance_class"],"_type":["numb"],"_type_conditions":["su"],"_list":["yes"],"_list_reference":["_restr_equal_distance_class_class_id"],"_enumeration_range":["0:"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The maximum deviation of a distance in the class from the\n               class average after refinement."]},"restr_equal_distance_class_esd":{"_name":["_restr_equal_distance_class_esd"],"_category":["restr_equal_distance_class"],"_type":["numb"],"_list_reference":["_restr_equal_distance_class_class_id"],"_list":["yes"],"_enumeration_range":["0:"],"_units":["Angstrom"],"_definition":["              The actual estimated standard deviation of the distances in the\n               class from their average after refinement.\n               This number is expected to be similar to the value set for\n               _restr_equal_distance_class_target_weight_param."]},"restr_equal_distance_class_target_weight_param":{"_name":["_restr_equal_distance_class_target_weight_param"],"_category":["restr_equal_distance_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_equal_distance_class_class_id"],"_enumeration_range":["0:"],"_enumeration_default":["0"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The weighting parameter = sqrt(1/weight).\n               The expectation value of the estimated standard deviation of the\n               distances in the class from their average after refinement.\n               This value determines the weight assigned to the restraint.\n               If it is zero the distances are constrained to be equal.\n               The default value is zero."]},"restr_equal_torsion_[]":{"_name":["_restr_equal_torsion_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Items in this category list the atoms defining the\n               torsion angles that are restrained to be equal in\n               the final refinement."],"_example":["\n    loop_\n    _restr_equal_torsion_atom_site_label_1\n    _restr_equal_torsion_site_symmetry_1\n    _restr_equal_torsion_atom_site_label_2\n    _restr_equal_torsion_site_symmetry_2\n    _restr_equal_torsion_atom_site_label_3\n    _restr_equal_torsion_site_symmetry_3\n    _restr_equal_torsion_atom_site_label_4\n    _restr_equal_torsion_site_symmetry_4\n    _restr_equal_torsion_class_id\n    _restr_equal_torsion_details\n        C1 1_555  C2  1_555  C3 1_555  C4 1_555 1 ?\n        C5 1_555  C6  1_555  C1 1_555  C2 1_555 1 ?"],"_example_detail":["Example 1."]},"restr_equal_torsion_atom_site_label_":{"_name":["_restr_equal_torsion_atom_site_label_1","_restr_equal_torsion_atom_site_label_2","_restr_equal_torsion_atom_site_label_3","_restr_equal_torsion_atom_site_label_4"],"_category":["restr_equal_torsion"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site labels of the four atoms that define one of the\n               torsion angles restrained to be equal to other torsion\n               angles in the same class.  The torsion angle is the dihedral\n               angle between the plane defined by atoms 1, 2 and 3, and\n               the plane defined by atoms 2, 3 and 4."]},"restr_equal_torsion_class_id":{"_name":["_restr_equal_torsion_class_id"],"_category":["restr_equal_torsion"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_torsion_atom_site_label_"],"_enumeration_default":["1"],"_definition":["              A character string identifying the class of equal torsion\n               angles to which this torsion angle belongs."]},"restr_equal_torsion_details":{"_name":["_restr_equal_torsion_details"],"_category":["restr_equal_torsion"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_torsion_atom_site_label_"],"_definition":["              A text description giving details of a torsion angle in\n               a class of torsion angles that are restrained to be equal."]},"restr_equal_torsion_site_symmetry_":{"_name":["_restr_equal_torsion_site_symmetry_1","_restr_equal_torsion_site_symmetry_2","_restr_equal_torsion_site_symmetry_3","_restr_equal_torsion_site_symmetry_4"],"_category":["restr_equal_torsion"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_torsion_atom_site_label_"],"_enumeration_default":["1_555"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The site symmetries of the four atoms that define a torsion angle\n               restrained to be equal to other torsion angles in the\n               same class.\n\n               The symmetry code of each atom site is given as the\n\t       symmetry-equivalent position number 'n' and the cell\n\t       translation number 'klm'. These numbers are combined\n\t       to form the code n_klm. The character string n_klm is\n\t       composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the torsion angle.\n               These translations (x,y,z) are related to (k,l,m)\n               by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"restr_equal_torsion_class_[]":{"_name":["_restr_equal_torsion_class_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Items in this category give details of the target torsion\n               angles for each class of torsion angles that are restrained\n               to be equal in the final refinement."],"_example":["\n    loop_\n    _restr_equal_torsion_class_class_id\n    _restr_equal_torsion_class_target_weight_param\n    _restr_equal_torsion_class_average\n    _restr_equal_torsion_class_esd\n    _restr_equal_torsion_class_diff_max\n    _restr_equal_torsion_class_details\n       1  0.50  123.52  0.32  0.62 ?"],"_example_detail":["Example 1."]},"restr_equal_torsion_class_average":{"_name":["_restr_equal_torsion_class_average"],"_category":["restr_equal_torsion_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_equal_torsion_class_class_id"],"_enumeration_range":["0:"],"_units":["degrees"],"_definition":["              The average torsion angle in the class of torsion angles\n               restrained to be the same after refinement."]},"restr_equal_torsion_class_class_id":{"_name":["_restr_equal_torsion_class_class_id"],"_category":["restr_equal_torsion_class"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_restr_equal_torsion_class_id"],"_enumeration_default":["1"],"_definition":["              A character string that identifies the class of torsion\n               angles whose properties are described."]},"restr_equal_torsion_class_details":{"_name":["_restr_equal_torsion_class_details"],"_category":["restr_equal_torsion_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_equal_torsion_class_class_id"],"_definition":["              A text description giving details of the class of torsion\n               angles that are restrained to be equal."]},"restr_equal_torsion_class_diff_max":{"_name":["_restr_equal_torsion_class_diff_max"],"_category":["restr_equal_torsion_class"],"_type":["numb"],"_type_conditions":["su"],"_list":["yes"],"_list_reference":["_restr_equal_torsion_class_class_id"],"_enumeration_range":["0:"],"_units":["degrees"],"_definition":["              The maximum deviation of a torsion angle in the class\n               from the class average after refinement."]},"restr_equal_torsion_class_esd":{"_name":["_restr_equal_torsion_class_esd"],"_category":["restr_equal_torsion_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_equal_torsion_class_class_id"],"_enumeration_range":["0:"],"_units":["degrees"],"_definition":["              The actual estimated standard deviation of the torsion\n               angles in the class from their average after refinement.\n               This number is expected to be similar to the value set for\n               _restr_equal_torsion_class_target_weight_param."]},"restr_equal_torsion_class_target_weight_param":{"_name":["_restr_equal_torsion_class_target_weight_param"],"_category":["restr_equal_torsion_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_equal_torsion_class_class_id"],"_enumeration_range":["0:"],"_enumeration_default":["0"],"_units":["degrees"],"_definition":["              The weighting parameter = sqrt(1/weight).\n               This is the expectation value of the estimated\n               standard deviation (given in _restr_equal_torsion_class_esd)\n               of the torsion angles in the class from their\n               average after refinement.\n               This value determines the weight assigned to the target.\n               If it is zero the torsion angles are constrained to be equal.\n               The default value is zero."]},"restr_parameter_[]":{"_name":["_restr_parameter_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _restr_parameter_id\n    _restr_parameter_class_id\n    _restr_parameter_atom_site_label\n    _restr_parameter_atom_coefficient\n      1 1 O1   1\n      2 1 O1a  1\n      3 1 O1b  1","\n    loop_\n    _restr_parameter_id\n    _restr_parameter_class_id\n    _restr_parameter_atom_site_label\n    _restr_parameter_atom_coefficient\n      a 2 Na1  1\n      b 2 K1   1\n      c 2 Ca1  1\n      d 2 Al1  1","\n    loop_\n    _restr_parameter_id\n    _restr_parameter_class_id\n    _restr_parameter_atom_site_label\n    _restr_parameter_atom_coefficient\n      1 3 Na1  1\n      2 3 K1   1\n      3 3 Ca1  2\n      4 3 Al1  3","\n    loop_\n    _restr_parameter_id\n    _restr_parameter_class_id\n    _restr_parameter_atom_site_label\n    _restr_parameter_atom_coefficient\n      1 4 O2   1","\n    loop_\n    _restr_parameter_id\n    _restr_parameter_class_id\n    _restr_parameter_atom_site_label\n    _restr_parameter_atom_coefficient\n      1 5 O3   1\n      2 5 O4   1"],"_example_detail":["\n   These examples should be read in conjunction with the examples\n   given for the category restr_parameter_class.\n\n   Example 1. In class 1 the sites O1, O1a and O1b refer to separate\n   sites over which oxygen is disordered, but which in total contain\n   0.8 oxygen atoms (as defined by _restr_parameter_class_target).","\n   Example 2.\n   Class 2 consists of a mixture of Na, K, Ca and Al atoms on the same\n   site with the total occupancy set to 1.0 as defined in\n   _restr_parameter_class_target.","\n   Example 3.\n   Class 3 consists of the same atoms as class 2, but by using coefficients\n   equal to the ionic charge, the total charge on the site is\n   restrained to 2.0.\n   Note that the parameter restrained is still the occupancy\n   but the use of coefficients transforms the restraint from\n   occupancy to formal charge.","\n   Example 4.\n   In class 4 the y coordinate of O2 is restrained to be close to a\n   pseudo-mirror plane at y = 0.5 (see _restr_parameter_class_target).\n   This example may not have much practical use, but is included\n   to show what can be done with this definition.","\n   Example 5.\n   In class 5 the positions of O3 and O4 are correlated in such a way that\n   these atoms are displaced equal distances from the plane x = 0\n   [i.e., x(O3) + x(O4) = 0]."],"_definition":["              This restraint, which will normally be used to restrain\n               the total occupancy of an atom site, can be used to\n               restrain the value of\n               SUM(over the specified atoms){PARAMETER*COEFFICIENT}\n               where PARAMETER will usually be the value of the\n               occupancy (but other allowed quantities such as x, y\n               and z can be specified in the enumeration) and\n               COEFFICIENT is a user-defined number with a default\n               value of 1.0. The restraint requires two loops; the\n               first defines the atoms in each sum (class) and the\n               second describes the properties of the class."]},"restr_parameter_atom_coefficient":{"_name":["_restr_parameter_atom_coefficient"],"_category":["restr_parameter"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_parameter_id"],"_enumeration_default":["1"],"_definition":["              A parameter that scales the quantity being restrained.\n               It can be used to convert a constraint on occupancy to\n               a constraint on ionic charge."]},"restr_parameter_atom_site_label":{"_name":["_restr_parameter_atom_site_label"],"_category":["restr_parameter"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_parameter_id"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site label for an atom in this class."]},"restr_parameter_class_id":{"_name":["_restr_parameter_class_id"],"_category":["restr_parameter"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_parameter_id"],"_enumeration_default":["1"],"_definition":["              The identifier of the class of restraint applied to the atoms."]},"restr_parameter_id":{"_name":["_restr_parameter_id"],"_category":["restr_parameter"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              A unique identifier for each line in a loop."]},"restr_parameter_class_[]":{"_name":["_restr_parameter_class_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _restr_parameter_class_class_id\n    _restr_parameter_class_parameter_type\n    _restr_parameter_class_target\n    _restr_parameter_class_target_weight_param\n    _restr_parameter_class_details\n       1 occupancy   0.8  0.01   'total occupation is 0.8'\n       2 occupancy   1.0  0.001  'total occupation is 1.0'\n       3 occupancy   2.0  0.01   'total charge is 2.0'\n       4 position_y  0.5  0.002  'keep close to pseudo-mirror plane'\n       5 position_x  0    0.01   'correlate position of O3 and O4'"],"_example_detail":["  Example 1.\n   This example gives the properties of the five classes given as examples in\n   restr_parameter.\n\n   The _*_class_id is the _list_reference and is the same as _*_class_id\n   in the restr_parameter loop.\n\n   The _*_parameter_type indicates the atomic parameter that is restrained.\n\n   _*_target is the target value for the sum of the product of\n   _restr_parameter_atom_coefficient and the value of the _*_parameter_type\n   for the atom.\n\n   _*_target_weight_sum gives the expectation value of the difference\n   between the target and the refined value of sum(coefficient*parameter).\n\n   _*_details gives a description of the restraint applied."],"_definition":["              This restraint, which will normally be used to restrain\n               the total occupancy of an atom site, can be used to\n               restrain the value of\n               SUM(over the specified atoms){PARAMETER*COEFFICIENT}\n               where PARAMETER will usually be the value of the occupancy\n               (but other allowed quantities such as x, y and z can be\n               specified in the enumeration) and COEFFICIENT is a user-defined\n               number with a default value of 1.0.\n               The restraint requires two loops, the first defines the\n               atoms in each sum (class) and the second describes the\n               properties of the class."]},"restr_parameter_class_class_id":{"_name":["_restr_parameter_class_class_id"],"_category":["restr_parameter_class"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_restr_parameter_class_id"],"_enumeration_default":["1"],"_definition":["              The class ID of the restraint described in this category."]},"restr_parameter_class_details":{"_name":["_restr_parameter_class_details"],"_category":["restr_parameter_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_parameter_class_class_id"],"_definition":["              A text description of the restraint."]},"restr_parameter_class_parameter_type":{"_name":["_restr_parameter_class_parameter_type"],"_category":["restr_parameter_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_parameter_class_class_id"],"_enumeration":["occupancy","position_x","position_y","position_z"],"_enumeration_detail":["_atom_site_occupancy","_atom_site_fract_x","_atom_site_fract_y","_atom_site_fract_z"],"_definition":["              A flag that indicates the nature of the value\n               that is being restrained."]},"restr_parameter_class_target":{"_name":["_restr_parameter_class_target"],"_category":["restr_parameter_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_parameter_class_class_id"],"_definition":["              The target value for the sum of values of the appropriate\n               parameter type multiplied by the _*_target_weight_param."]},"restr_parameter_class_target_weight_param":{"_name":["_restr_parameter_class_target_weight_param"],"_category":["restr_parameter_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_parameter_class_class_id"],"_enumeration_default":["0"],"_definition":["              Weighting parameter = sqrt(1/weight).\n               It is the expectation value of the difference between\n               the refined value of the sum(parameter*coefficient)\n               and the _*_target.\n               If this parameter is set to zero, the sum will be constrained\n               to refine to the target value.\n               If this item is absent, its value will be taken as zero\n               and the distance will be constrained."]},"restr_plane_[]":{"_name":["_restr_plane_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _restr_plane_id\n    _restr_plane_atom_site_label\n    _restr_plane_site_symmetry\n    _restr_plane_class_id\n    _restr_plane_target_weight_param\n    _restr_plane_displacement\n    _restr_plane_details\n      1 c1 1_555 1 0.02   0.002(1) 'c1 to c4 lie on one plane'\n      2 c2 1_555 1 0.02  -0.003(2) ?\n      3 c3 1_555 1 0.02  -0.002(1) ?\n      4 c4 1_555 1 0.02   0.002(2) ?\n      5 c1 2_655 2 0.003  0.004(1) 'c1, c5, c6 and c7 lie on one plane'\n      6 c5 1_555 2 0.003 -0.002(2) ?\n      7 c6 1_555 2 0.003  0.002(3) ?\n      8 c7 1_555 2 0.003 -0.002(2) ?"],"_example_detail":["Example 1."],"_definition":["              Items in this category define the atoms that make up\n               each class of plane."]},"restr_plane_atom_site_label":{"_name":["_restr_plane_atom_site_label"],"_category":["restr_plane"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              An atom-site label of one of the atoms that form the plane."]},"restr_plane_class_id":{"_name":["_restr_plane_class_id"],"_category":["restr_plane"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_reference":["_restr_plane_id"],"_enumeration_default":["1"],"_definition":["              A character string that identifies the plane\n               to which this atom is constrained."]},"restr_plane_details":{"_name":["_restr_plane_details"],"_category":["restr_plane"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_plane_id"],"_definition":["              A text string giving details not described elsewhere."]},"restr_plane_displacement":{"_name":["_restr_plane_displacement"],"_category":["restr_plane"],"_type":["numb"],"_type_conditions":["su"],"_list":["yes"],"_list_reference":["_restr_plane_id"],"_enumeration_range":["0:"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The distance between this atom and the best plane through\n               all the atoms."]},"restr_plane_id":{"_name":["_restr_plane_id"],"_category":["restr_plane"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_enumeration_default":["1"],"_definition":["              A unique identifier for each line in the list."]},"restr_plane_site_symmetry":{"_name":["_restr_plane_site_symmetry"],"_category":["restr_plane"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_reference":["_restr_plane_id"],"_enumeration_default":["1_555"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The site symmetry of the atom that helps to define the plane\n               to which it is restrained.\n\n               The symmetry code of each atom site is given as the\n\t       symmetry-equivalent position number 'n' and the cell\n\t       translation number 'klm'. These numbers are combined\n\t       to form the code n_klm. The character string n_klm is\n\t       composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the plane. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"restr_plane_target_weight_param":{"_name":["_restr_plane_target_weight_param"],"_category":["restr_plane"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_plane_id"],"_enumeration_range":["0:"],"_enumeration_default":["0.0"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The weighting parameter = sqrt(1/weight).\n               The expectation value of the distance in angstroms\n               between this atom and the best plane through all\n               the atoms of the class."]},"restr_plane_class_[]":{"_name":["_restr_plane_class_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Items in this category describe the properties of\n               the different groups of atoms that are restrained\n               to form a plane."],"_example":["\n    loop_\n    _restr_plane_class_class_id\n    _restr_plane_class_displacement_esd\n    _restr_plane_class_displacement_max_atom_site_label\n    _restr_plane_class_displacement_max_site_symmetry\n    _restr_plane_class_displacement_max\n    _restr_plane_class_details\n       1  0.032  c2 1_555  0.094     'displacements for plane 1'\n       2  0.0021 c1 2_655  0.010     'displacements for plane 2'"],"_example_detail":[" Example 1."]},"restr_plane_class_class_id":{"_name":["_restr_plane_class_class_id"],"_category":["restr_plane_class"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_restr_plane_class_id"],"_enumeration_default":["1"],"_definition":["       The class identifier for the plane whose properties are described."]},"restr_plane_class_details":{"_name":["_restr_plane_class_details"],"_category":["restr_plane_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_plane_class_class_id"],"_definition":["        Text describing any special features of the restraint."]},"restr_plane_class_displacement_esd":{"_name":["_restr_plane_class_displacement_esd"],"_category":["restr_plane_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_plane_class_class_id"],"_enumeration_range":["0:"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The observed estimated standard deviation of the\n               atoms from this plane."]},"restr_plane_class_displacement_max":{"_name":["_restr_plane_class_displacement_max"],"_category":["restr_plane_class"],"_type":["numb"],"_type_conditions":["su"],"_list":["yes"],"_list_reference":["_restr_plane_class_class_id"],"_enumeration_range":["0:"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The distance in angstroms from the plane to the atom furthest\n               removed from the plane."]},"restr_plane_class_displacement_max_atom_site_label":{"_name":["_restr_plane_class_displacement_max_atom_site_label"],"_category":["restr_plane_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_plane_class_class_id"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site label of the atom that lies furthest\n               from the plane defined by this class."]},"restr_plane_class_displacement_max_site_symmetry":{"_name":["_restr_plane_class_displacement_max_site_symmetry"],"_category":["restr_plane_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_plane_class_class_id"],"_enumeration_default":["1_555"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The site symmetry of the atom lying furthest from the plane\n               to which it is restrained.\n\n               The symmetry code of each atom site is given as the\n\t       symmetry-equivalent position number 'n' and the cell\n\t       translation number 'klm'. These numbers are combined\n\t       to form the code n_klm. The character string n_klm is\n\t       composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom furthest from the plane.  These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"restr_rigid_body_[]":{"_name":["_restr_rigid_body_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _restr_rigid_body_id\n    _restr_rigid_body_atom_site_label\n    _restr_rigid_body_site_symmetry\n    _restr_rigid_body_class_id\n    _restr_rigid_body_details\n      1 C1 1_555  1  ?\n      2 C2 1_555  1  ?\n      3 C3 1_555  1  'C3 is a hinge atom'\n      4 C4 1_555  1  'C4 is a hinge atom'\n      5 C3 1_555  2  ?\n      6 C4 1_555  2  ?\n      7 C5 2_555  2  ?\n      8 C6 1_555  2  ?"],"_example_detail":[" Example 1.\n  The first rigid body contains C1, C2, C3 and C4, the second rigid body\n  contains C3, C4, C5 and C6. The bond between C3 and C4 is common to both\n  rigid bodies."],"_definition":["              Items in this category list the atoms defining one or\n               more bodies that are constrained to be rigid in the final\n               refinement.  This is done by listing the atom-site label\n               and symmetry operation for each atom in each rigid body.\n\n               Since rigid bodies are only constrained, not restrained,\n               the rigid body is adequately defined by the refined coordinate\n               in the atom_site list. A second category,\n               restr_rigid_body_class, permits a description\n               of each rigid body to be given in a *_details item."]},"restr_rigid_body_id":{"_name":["_restr_rigid_body_id"],"_category":["restr_rigid_body"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              A unique identifier for each atom in the list of atoms in the\n               RESTR_RIGID_BODY category."]},"restr_rigid_body_class_id":{"_name":["_restr_rigid_body_class_id"],"_category":["restr_rigid_body"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_rigid_body_id"],"_enumeration_default":["1"],"_definition":["              A character string identifying a rigid body."]},"restr_rigid_body_atom_site_label":{"_name":["_restr_rigid_body_atom_site_label"],"_category":["restr_rigid_body"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_rigid_body_id"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site labels of an atom in a rigid body."]},"restr_rigid_body_site_symmetry_":{"_name":["_restr_rigid_body_site_symmetry"],"_category":["restr_rigid_body"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_rigid_body_id"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation applied","4th symmetry operation applied","7th symm. posn.; +1 on x; -1 on y"],"_enumeration_default":["1_555"],"_definition":["              The site symmetry of an atom in a rigid body.\n\n               The symmetry code of each atom site is given as the\n\t       symmetry-equivalent position number 'n' and the cell\n\t       translation number 'klm'. These numbers are combined\n\t       to form the code n_klm. The character string n_klm is\n\t       composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match the number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the rigid body. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"restr_rigid_body_details":{"_name":["_restr_rigid_body_details"],"_category":["restr_rigid_body"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_rigid_body_id"],"_definition":["              A text description giving details of a rigid body in\n               a class of rigid bodies that are constrained to be equal."]},"restr_rigid_body_class_[]":{"_name":["_restr_rigid_body_class_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _restr_rigid_body_class_class_id\n    _restr_rigid_body_class_details\n             1   'Phenyl ring'\n             2   'methyl group'"],"_example_detail":[" Example 1."],"_definition":["              Items in this category give details of the different rigid\n               bodies as defined by _restr_rigid_body_class_id"]},"restr_rigid_body_class_class_id":{"_name":["_restr_rigid_body_class_class_id"],"_category":["restr_rigid_body_class"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_restr_rigid_body_class_id"],"_enumeration_default":["1"],"_definition":["              A character string that identifies the rigid body.\n               It must match one of the values of _restr_rigid_body_class_id."]},"restr_rigid_body_class_details":{"_name":["_restr_rigid_body_class_details"],"_category":["restr_rigid_body_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_rigid_body_class_class_id"],"_definition":["              A text description giving details of a rigid body."]},"restr_torsion_[]":{"_name":["_restr_torsion_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _restr_torsion_atom_site_label_1\n    _restr_torsion_site_symmetry_1\n    _restr_torsion_atom_site_label_2\n    _restr_torsion_site_symmetry_2\n    _restr_torsion_atom_site_label_3\n    _restr_torsion_site_symmetry_3\n    _restr_torsion_atom_site_label_4\n    _restr_torsion_site_symmetry_4\n    _restr_torsion_angle_target\n    _restr_torsion_weight_param\n    _restr_torsion_diff\n    _restr_torsion_details\n         Na1 1_555  Na1 2_555  O1 2_555  H101 1_555  90  1  0.97  ?"],"_example_detail":[" Example 1.\n  An example of a torsion angle restrained to 90+/-1 degree with a refined\n  difference of 0.97 degrees."],"_definition":["              Items in this category define torsion angles that were\n               restrained in the final refinement."]},"restr_torsion_angle_target":{"_name":["_restr_torsion_angle_target"],"_category":["restr_torsion"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_torsion_atom_site_label_"],"_enumeration_range":["-180:180"],"_units":["degree"],"_definition":["              The angle in degrees to which the torsion angle is restrained.\n               The torsion angle is the dihedral angle between the plane defined\n               by atoms 1, 2 and 3, and the plane defined by atoms 2, 3 and 4."]},"restr_torsion_atom_site_label_":{"_name":["_restr_torsion_atom_site_label_1","_restr_torsion_atom_site_label_2","_restr_torsion_atom_site_label_3","_restr_torsion_atom_site_label_4"],"_category":["restr_torsion"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site labels of the atoms in the sequence in which\n               they are linked by the bonds whose torsion angle is to\n               be restrained."]},"restr_torsion_details":{"_name":["_restr_torsion_details"],"_category":["restr_torsion"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_torsion_atom_site_label_"],"_units":["degree"],"_definition":["              A free-text description of the restraint."]},"restr_torsion_diff":{"_name":["_restr_torsion_diff"],"_category":["restr_torsion"],"_type":["numb"],"_type_conditions":["su"],"_list":["yes"],"_list_reference":["_restr_torsion_atom_site_label_"],"_units":["degree"],"_definition":["              The difference between the target and the refined torsion angle."]},"restr_torsion_site_symmetry_":{"_name":["_restr_torsion_site_symmetry_1","_restr_torsion_site_symmetry_2","_restr_torsion_site_symmetry_3","_restr_torsion_site_symmetry_4"],"_category":["restr_torsion"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_torsion_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_enumeration_default":["1_555"],"_definition":["              The symmetry transformations needed to generate the coordinates\n               of the four atoms that define the torsion angle.\n\n              The symmetry code of each atom site is given as the\n\t      symmetry-equivalent position number 'n' and the cell\n\t      translation number 'klm'. These numbers are combined\n\t      to form the code n_klm. The character string n_klm is\n\t      composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the torsion angle. These\n               translations (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"restr_torsion_weight_param":{"_name":["_restr_torsion_weight_param"],"_category":["restr_torsion"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_torsion_atom_site_label_"],"_enumeration_range":["0:"],"_enumeration_default":["0"],"_units":["degree"],"_definition":["              Weighting parameter = sqrt(1/weight).\n               It is the expectation value of the difference between\n               the refined value and the target.\n               If this parameter is set to zero, the angle will be constrained\n               to refine to the target value.\n               If this item is absent, its value will be taken as zero\n               and the angle will be constrained."]},"restr_u_iso_[]":{"_name":["_restr_U_iso_[]"],"_category":["category_overview"],"_type":["null"],"_list_reference":["_restr_U_iso_atom_site_label"],"_example":["\n    loop_\n    _restr_U_iso_atom_site_label\n    _restr_U_iso_weight_param\n        Na1  0.003\n        O3   0.008\n        O8   0.008"],"_example_detail":[" Example 1."],"_definition":["              This restraint attempts to make an anisotropic\n               atomic displacement isotropic within the range of the\n               weighting parameter.\n               It corresponds to SHELX ISO."]},"restr_u_iso_atom_site_label":{"_name":["_restr_U_iso_atom_site_label"],"_category":["restr_U_iso"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_U_iso_atom_site_label"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              Label of the atom whose atomic displacement parameters\n               are restrained."]},"restr_u_iso_weight_param":{"_name":["_restr_U_iso_weight_param"],"_category":["restr_U_iso"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_U_iso_atom_site_label"],"_enumeration_range":["0:"],"_enumeration_default":["0"],"_units":["A^-2^"],"_units_detail":["reciprocal Angstrom squared"],"_definition":["              The expectation value of the difference between\n               the refined and the isotropic equivalent of the\n               anisotropic atomic displacement parameters.\n               The default value of zero indicates a constraint."]},"restr_u_rigid_[]":{"_name":["_restr_U_rigid_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _restr_U_rigid_atom_site_label_1\n    _restr_U_rigid_site_symmetry_1\n    _restr_U_rigid_atom_site_label_2\n    _restr_U_rigid_site_symmetry_2\n    _restr_U_rigid_target_weight_param\n    _restr_U_rigid_U_parallel\n    _restr_U_rigid_diff\n    _restr_U_rigid_details\n        C1 1_555 C2 2_655 0.001 0.0023(2) 0.0006 'C1-C2 is a rigid bond'"],"_example_detail":[" Example 1."],"_definition":["              The items in this category restrains the anisotropic\n               displacement parameters of two atoms to be equal\n               within a certain *_target_weight_param along the\n               direction of the vector joining the atoms."]},"restr_u_rigid_atom_site_label_":{"_name":["_restr_U_rigid_atom_site_label_1","_restr_U_rigid_atom_site_label_2"],"_category":["restr_U_rigid"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The atom-site labels of the two atoms that define the rigid bond."]},"restr_u_rigid_details":{"_name":["_restr_U_rigid_details"],"_category":["restr_U_rigid"],"_type":["char"],"_list":["yes"],"_list_reference":["_restr_U_rigid_atom_site_label_"],"_definition":["              Free-text information about the rigid-bond restraint."]},"restr_u_rigid_diff":{"_name":["_restr_U_rigid_diff"],"_category":["restr_U_rigid"],"_type":["numb"],"_type_conditions":["su"],"_list":["yes"],"_list_reference":["restr_U_rigid_atom_site_label_"],"_units":["A^-2^"],"_units_detail":["Angstrom^-2^"],"_definition":["              The difference between the components along the bond direction\n               of the atomic displacement parameters, U, of the two atoms."]},"restr_u_rigid_site_symmetry_":{"_name":["_restr_U_rigid_site_symmetry_1","_restr_U_rigid_site_symmetry_2"],"_category":["restr_U_rigid"],"_type":["char"],"_list":["yes"],"_list_reference":["restr_U_rigid_atom_site_label_"],"_enumeration_default":["1_555"],"_definition":["              The site symmetries of the two atoms that define the rigid bond.\n\n               The symmetry code of each atom site is given as the\n\t       symmetry-equivalent position number 'n' and the\n\t       cell translation number 'klm'. These numbers are\n\t       combined to form the code n_klm. The character string\n\t       n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id (formerly _symmetry_equiv_pos_site_id).\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the rigid bond.\n               These translations (x,y,z) are related to (k,l,m)\n               by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"restr_u_rigid_target_weight_param":{"_name":["_restr_U_rigid_target_weight_param"],"_category":["restr_U_rigid"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_U_rigid_atom_site_label_"],"_enumeration_default":["0"],"_units":["A^-2^"],"_units_detail":["Angstrom^-2^"],"_definition":["        The weighting parameter = sqrt(1/weight).\n         The expectation value of the difference between the components\n         of the atomic displacement parameter, U,\n         along the bond direction of the two atoms that define the bond.\n         This number is used to assign a weight during refinement.\n         A value of zero causes the restraint to become a constraint.\n         This item has a default value of zero."]},"restr_u_rigid_u_parallel":{"_name":["_restr_U_rigid_U_parallel"],"_category":["restr_U_rigid"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_U_rigid_atom_site_label_"],"_enumeration_default":["0"],"_units":["A^-2^"],"_units_detail":["Angstrom^-2^"],"_definition":["              The average value of the components parallel to the bond\n               of the atomic displacement parameters of the two atoms\n               that define the bond."]},"restr_u_similar_[]":{"_name":["_restr_U_similar_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _restr_U_similar_atom_site_label_1\n    _restr_U_similar_atom_site_label_2\n    _restr_U_similar_weight_param\n        C1  C2  0.08\n        C2  C3  0.08"],"_example_detail":[" Example 1."],"_definition":["              This category forces the atomic displacement ellipsoids\n               of atom 2 to be equal to that of atom 1 within the range\n               of the weighting parameter.\n               This is the same as SHELX SIMU."]},"restr_u_similar_atom_site_label_":{"_name":["_restr_U_similar_atom_site_label_1","_restr_U_similar_atom_site_label_2"],"_category":["restr_U_similar"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              _restr_U_similar_atom_site_label_1 is the atom-site label of\n               the atom whose atomic displacement parameters are used\n\t       as the target. _restr_U_similar_atom_site_label_2 is the\n\t       atom-site label of the atom whose atomic displacement\n\t       parameters are restrained to be the same as atom 1."]},"restr_u_similar_weight_param":{"_name":["_restr_U_similar_weight_param"],"_category":["restr_U_similar"],"_type":["numb"],"_list":["yes"],"_list_reference":["_restr_U_similar_atom_site_label_"],"_enumeration_range":["0:"],"_enumeration_default":["0"],"_units":["A^-2^"],"_units_detail":["reciprocal Angstrom squared"],"_definition":["              The expectation value of the difference between the\n               anisotropic atomic displacement parameters\n               of the two atoms.\n               The default value of zero represents a constraint."]}}},"cif_core.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"on_this_dictionary":{"_dictionary_name":["cif_core.dic"],"_dictionary_version":["2.4.5"],"_dictionary_update":["2014-11-21"],"_dictionary_history":["\n   1991-05-27  Created from CIF Dictionary text. SRH\n   1991-05-30  Validated with CYCLOPS & CIF ms. SRH\n   1991-06-03  Adjustments to some definitions. SRH\n   1991-06-06  Adjustments a la B. McMahon. SRH\n   1991-06-18  Additions & some redefinitions. SRH\n   1991-07-04  Corrected 90:0 in *_detect_slit_. SRH\n   1991-09-20  Additions & some redefinitions. SRH\n   1991-09-20  Final published version. IUCr\n   1991-11-12  Add _diffrn_ambient_environment. SRH\n   1991-11-12  Allow 'c' for _atom_site_calc_flag. SRH\n   1993-02-23  Apply global_ and 'unknown' -> '?' SRH\n   1993-03-05  Changes resulting from MM dictionary. SRH\n   1993-05-20  Changes arising from new DDL commands. SRH\n   1993-08-05  Additional finetuning pre-Beijing. SRH\n   1993-12-22  Introductory sections added to categories. BMcM\n   1993-12-22  Additional categories from mm work: audit_author,\n                 citation, atom_sites_fract_tran_matrix. BMcM\n   1994-03-01  Add 'undef' to _refine_ls_hydrogen_treatment. BMcM\n   1994-03-01  Add '_publ_section_exptl_prep' and '*_refinement'. BMcM\n   1994-03-01  Add 'atom_site_aniso_ratio'. BMcM\n   1994-04-15  Comments from IDB on draft version for circulation. BMcM\n   1994-04-15  Added _publ_section_exptl_solution. BMcM\n   1994-07-14  Added B. H. Toby's suggested _diffrn_radiation_xray_symbol\n                 and _diffrn_radiation_xray_target. BMcM\n   1994-08-05  Revised definition for _diffrn_reflns_number (S.R. Hall). BMcM\n   1994-08-05  Added _atom_type_scat_length_neutron (B.H. Toby). BMcM\n   1994-10-13  Reworded _diffrn_standards_ a la S.R. Hall. BMcM\n   1994-10-13  Added _diffrn_radiation_probe for non-X-ray experiments. BMcM\n   1995-01-17  Rewording of definition of _chemical_melting_point. BMcM\n   1995-02-24  Changed text references to e.s.d to 'standard uncertainty'. BMcM\n   1995-07-08  Added _chemical_formula_iupac. BMcM\n   1995-07-09  Finally added _symmetry_equiv_pos_id. BMcM\n   1995-07-09  _units_extension, _units_conversion and _units_description\n                 superseded by _units and _units_detail. Suffixed datanames\n                 retained as separate entries. BMcM\n   1995-10-23  Added _refine_ls_R_Fsqd_factor and _refine_ls_R_I_factor BMcM\n   1996-03-25  Correlated with mmCIF release 0.8 BMcM\n   1996-05-16  Added some extra datanames for use by Acta:\n                 _publ_section_synopsis, _publ_section_title_footnote,\n                 _publ_author_footnote, _journal_paper_category, and various\n                 _journal_index_ categories BMcM\n   1996-05-20  Added geom_hbond category BMcM\n   1996-06-10  Datanames with suffixes to indicate units moved to a new\n                 compatibility dictionary cif_compat.dic BMcM\n   1996-06-10  Embarrassing _units_ stuff removed from geom_hbond BMcM\n   1996-06-10  _list_mandatory and _list_reference added to _publ_author_\n                 datanames (where _list was given as \"both\") BMcM\n   1996-06-10  Added audit_conform category BMcM\n   1996-06-11  Added audit_link category BMcM\n   1996-06-11  Reworded _exptl_crystal_F_000 definition BMcM\n   1996-06-11  Added _atom_site_U_equiv_geom BMcM\n   1996-06-11  Added publ_body category BMcM\n   1996-06-27  Added examples for most of the remaining category overviews\n                 BMcM\n   1996-06-27  Added _journal_language BMcM\n   1996-06-28  Added area-detector definitions from mmCIF dictionary:\n                 _diffrn_measurement_device_details, *_specific and *_type;\n                 _diffrn_radiation_detector_details, *_specific, *_type;\n                 _diffrn_radiation_source_details, *_power, *_specific,\n                 *_target, *_type; reflns_shell category  BMcM\n               Added _refine_ls_d_res_high and *_low and changed wording of\n                 definitions for R factors to include these. BMcM\n               Added 'h' and 'f' flags to _refln_observed_status. BMcM\n   1996-07-05  Some typos fixed and examples modified as suggested by\n                 P.Strickland and I.D.Brown. BMcM\n   1996-07-27  BMcM:\n               Added example for _diffrn_orient_refln_[] from G. Madariaga\n               U~ij~ changed to U^ij^ a la Nomenclature Commission\n               Definition of _diffrn_ambient_environment changed to omit vacuum\n                 as a possible default environment\n               Changed definitions of *_site_symmetry_* items to I.D.Brown's\n                 suggested wording.\n               Compressed various journal indexing categories into one\n               Changed upper enumeration values for _refln_symmetry_epsilon\n                 and _refln_symmetry_multiplicity to 48.\n               Added references to deprecated use of B values.\n               Modified descriptions of phone, fax number conventions\n               _publ_manuscript_incl_ entries reworded for greater\n                 clarity and given individual data blocks\n               Added _list_reference to _symmetry_equiv_pos_id and changed\n                 _list value to 'both' for *_as_xyz to allow the P1 case\n               Added _atom_site_B_equiv_geom for completeness\n               Modified definitions of _atom_sites_[Cartn,fract]_tran_vector_\n               Added _units stuff to _chemical_formula_weight_* and\n                 _exptl_crystal_density_ items\n               Added *_theta, *_omega to _diffrn_orient_refln_angle_\n               Added 'q' to enumeration list for _diffrn_refln_scan_mode\n               Reworded definition in _diffrn_scale_group_[]\n               Permitted esd for _refln_phase_meas (necessitates splitting\n                 _refln_phase_ datablock in two)\n               Added _type_conditions esd for _reflns_scale_meas_\n   1996-07-28  BMcM:\n               Added example for refln_scale_[] and second example for\n                 _refln_[] from Xtal test data set.\n               Changed references to category names to CAPITALS.\n               Merged CELL and CELL_MEASUREMENT categories.\n               Added _units deg to all angle quantities.\n               Renamed _citation_journal_coden_CAS as\n                 _citation_journal_abstract_id_CAS\n               Removed _diffrn_measurement_device_details, *_specific,\n                 *_type, _diffrn_radiation_detector_details, *_specific,\n                 *_type, _diffrn_radiation_source_power, *_specific,\n                 *_target, *_type, pending full analysis of requirements\n                 for describing diffraction apparatus.\n               Reworded _exptl_crystal_F_000 definition again\n   1996-08-03  Reworded _refine_ls_number_reflns definition a la S.R.Hall BMcM\n   1996-09-10  BMcM:\n               Clarified _diffrn_attenuator_scale definition with help from SRH\n               In _refln_symmetry_multiplicity, changed 'structure-factor\n                 value' to 'structure-factor magnitudes'\n               Slight modification to _diffrn_reflns_number to exclude all\n                 systematic absences, not just those due to centring\n               Removed footnote markers from example of\n                 _publ_section_title_footnote\n               Added new example to SYMMETRY_EQUIV category to explain the\n                 use of _symmetry_equiv_pos_id\n               Reworking of DIFFRN_RADIATION and DIFFRN_MEASUREMENT\n                 categories and introduction of DIFFRN_DETECTOR and\n                 DIFFRN_SOURCE a la I.D.Brown\n   1996-09-11  Corrected category assignment for _diffrn_standards_ items BMcM\n   1996-09-12  BMcM:\n               Added _cell_id and _cell_measurement_refln_id\n               Changed the term \"id\" to \"identifier\" in definitions\n               Renamed _citation_journal_abstract_id_CAS as\n                 _citation_abstract_id_CAS\n               Added _audit_block_code and changed definition of\n                  _audit_link_block_code to refer to it\n   1996-09-18  BMcM:\n               Fine tuning of IDB's new DIFFRN categories: in DIFFRN_DETECTOR\n                 changed *_type to *_device and added *_device_type. Moved\n                 _diffrn_radiation_detector back to DIFFRN_RADIATION category\n                 with expanded definition. Reworded definitions of\n                 _diffrn_measurement_device and *_device_type. In\n                 DIFFRN_RADIATION changed enumeration range for\n                 *_polarisn_norm to -180:180 and added 'as viewed from the\n                 specimen' to the definition; also added 'Cu K-L~2,3~' to\n                 examples for *_type. Reworded definitions for\n                 _diffrn_refln_index and _diffrn_source_target, and changed\n                 _type of _diffrn_source_power to \"numb\".\n               Introduced _diffrn_detector_dtime in the DIFFRN_DETECTOR\n                 category and restored _diffrn_radiation_detector_dtime to\n                 DIFFRN_RADIATION\n   1996-09-25  BMcM:\n               Reworded definitions of _atom_site_disorder_assembly and *_group\n   1996-10-02  BMcM:\n               Changed _symmetry_equiv_pos_id to _symmetry_equiv_pos_site_id\n                 in recognition of the technical meaning of 'position' in\n                 International Tables\n               Addition of the names of the relevant units to definitions of\n                 _atom_type_scat_length_neutron, _exptl_crystal_size_,\n                 _geom_hbond_distance_, _refine_ls_d_res_high and *_low,\n                 _reflns_shell_d_res_high and *_low; and cosmetic expansion\n                 of units listed in the definitions for _diffrn_source_current,\n                 *_power and *_voltage\n               Addition of '_related_function conversion' to\n                 _atom_site_B_equiv_geom and *_U_equiv_geom and\n                 _atom_site_B_iso_or_equiv and *_U_iso_or_equiv\n               Examples for CELL_MEASUREMENT_REFLN and DIFFRN_REFLN from\n                 Gotzon Madariaga\n               Renamed _atom_site_U_equiv_geom as _atom_site_U_equiv_geom_mean\n                 and likewise for *_B_* to increase the consistency of\n                 abbreviations, as suggested by I.D. Brown\n               Added disorder example to the ATOM_SITE category description\n   1996-10-15  BMcM:\n               Modified description of example for DIFFRN_REFLN\n               Changed _enumeration_range of _atom_site_attached_hydrogens\n                 from 0:4 to 0:8 (cf CSD entry with refcode DUTMAG01) (PRE)\n               Added '_enumeration_default cif' to _publ_body_format\n               Changed underscores to spaces in the example for the Hall\n                 spacegroup symbol in data_symmetry_[]\n               Deleted extraneous '_' in data_(_)citation_abstract_id_CAS\n   1996-10-27  BMcM: Changed psiscan to psi-scan at request of SRH\n   1996-11-05  BMcM:\n               Changed _citation_book_coden_ISBN to _citation_book_id_ISBN,\n                 _citation_journal_coden_ASTM to _citation_journal_id_ASTM,\n                 _citation_journal_coden_CSD to _citation_journal_id_CSD,\n                 _citation_journal_coden_ISSN to _citation_journal_id_ISSN,\n                 and _citation_Medline_AN to _citation_database_id_Medline.\n                 Also modified description of CODEN in _citation_journal_id_ASTM\n                 and _database_journal_ASTM (suggested by PMDF)\n               The phrase 'diffraction data' modified to 'intensities' in\n                 several places, some other cosmetic commas and enforcement\n                 of consistent lower-case units names (PMDF)\n               Clarification of the definition for\n                 _diffrn_radiation_polarisn_norm (PMDF)\n               Added 'constr' to _refine_ls_hydrogen_treatment (SRH)\n               Corrected misassignment of category of\n                 _diffrn_radiation_detector_dtime (H.J.Bernstein)\n   1996-11-06  BMcM:\n               Added \"_list   yes\" to items in the REFLNS_SHELL category (IDB)\n               Added \"measured\" to definition of _reflns_shell_number_unique_all\n               Changed enumeration range for _diffrn_standards_decay_% to\n                 \":100\" and added statement about negative values (PMDF/SRH)\n   1996-11-08  BMcM:\n               _diffrn_radiation_detector, _diffrn_radiation_detector_dtime and\n                 _diffrn_radiation_source removed (these will be transferred to\n                 cif_compat.dic for compatibility with files conforming to the\n                 original dictionary)\n               _diffrn_radiation_wavelength_* items moved to new category\n   1996-11-12  BMcM:\n               Deleted _cell_id and _cell_measurement_refln_id, and\n                 clarified the intent of the CELL category in _cell_[] (PMDF)\n               Some small rewordings of various _diffrn_* items due to\n                 B.H.Toby\n   1996-11-14  BMcM:\n               Imposed consistency on the nomenclature of diffraction device\n                 data names: _diffrn_detector_device_type -> *_detector_type,\n                 _diffrn_measurement_device_details -> *_measurement_details,\n                 *_measurement_device_type -> *_measurement_type; introduction\n                 of _diffrn_source_device and parallel definitions. Existing\n                 *_measurement_details example moved to *_special_details (PMDF)\n   1996-11-21  BMcM:\n               Reintroduced _diffrn_measurement_device_details, further tidying\n                 of data names thus: _diffrn_measurement_type -> *_device_type;\n                 _diffrn_detector_device and _diffrn_source_device both drop\n                 \"_device\" (PMDF)\n               Added _journal_data_validation_number and\n                 _publ_requested_category to enable handling of CIF-access\n                 submissions by Acta Cryst. C\n   1996-11-23  A few typos fixed. BMcM\n   1996-11-24  BMcM:\n               Added 'gaussian', 'multi-scan' and 'numerical' to enumeration\n                 list for _exptl_absorpt_correction_type (SRH)\n               Added 'mixed' to enumeration list for\n                 _refine_ls_hydrogen_treatment (SRH)\n   1996-11-25  A few typos fixed (BMcM)\n   1996-11-27  BMcM:\n               Removed looped _related_item from _publ_contact_author and\n                 reintroduced _diffrn_radiation_detector, *_dtime and\n                 _diffrn_radiation_source (see 1996-11-08) with\n                 \"_related_function replace\" as a preparation for\n                 using this mechanism further in version 2.1.\n   1996-11-27  Release version 2.0. IUCr\n   1997-01-20  BMcM:\n               Some small changes thanks to PMDF. Double space after period\n                 at end of sentence changed to single space throughout;\n                 _citation_database_id_Medline _diffrn_detector_type moved\n                 to correct alphabetic sequence; space introduced between\n                 sentences in definition of _citation_journal_id_CSD; some\n                 other minor grammatical changes\n   1997-10-30  BMcM: (changes to align with Acta C Notes for Authors)\n               Obsoleted *_obs_* entries in REFLNS and REFINE_LS categories\n                 and replaced with *_gt_*; obsoleted _refine_ls_shift/esd_\n                 by _refine_ls_shift/su_; obsoleted\n                 _atom_site_thermal_displace_type by *_adp_type\n   1997-11-05  BMcM: (changes to align with Acta C Notes for Authors)\n               Added _diffrn_detector_area_resol_mean,\n                 _diffrn_measured_fraction_theta_max and *_full,\n                 _diffrn_reflns_theta_full\n   1997-11-05  BMcM: Added _reflns_number_Friedel; changed various *_obs\n                 items in examples to *_gt equivalents and likewise for\n                 other obsoleted items\n   1997-11-24  BMcM: Slightly changed wording of _reflns_number_Friedel and\n                 _reflns_threshold_expression at suggestion of I.D.Brown.\n                 Modified definition of _refine_ls_abs_structure_Flack and\n                 changed the text of the example in category REFINE at\n                 the request of H.D.Flack.\n   1997-12-08  BMcM: Removed the phrase \"(enantiomorph or polarity)\" from\n                 _refine_ls_abs_structure_Flack and *_Rogers because\n                 \"absolute structure\" is a phrase uniquely defined (H.D.Flack)\n   1997-12-08  BMcM: Several instances of \\s changed to u\n   1997-12-08  BMcM: Modified definitions of _reflns_number_total and\n                 *_Friedel (after H.D.Flack) to clarify the distinction between\n                 crystal-class and Laue-symmetry independent reflection sets\n   1997-12-08  BMcM: Added _chemical_absolute_configuration and\n                  _chemical_optical_rotation (H.D.Flack)\n   1998-08-04  BMcM: Moved _diffrn_pressure_history and _diffrn_thermal_history\n                  from draft msCIF dictionary to core as\n                  _exptl_crystal_pressure_history and\n                  _exptl_crystal_thermal_history (G. Madariaga/I.D.Brown)\n                    Moved _diffrn_symmetry_description and REFINE_LS_CLASS\n                  from draft msCIF dictionary to core (G. Madariaga/I.D.Brown)\n   1998-08-04  BMcM: Minor rewordings of _refine_ls_R_Fsqd_factor,\n                  _refine_ls_R_I_factor, various definitions referring to\n                  F_calc in electrons, and _reflns_shell_number_unique_*\n                  (I.D.Brown)\n   1998-08-04  BMcM: added _reflns_Friedel_coverage (H.D.Flack/S.R.Hall)\n   1998-08-04  BMcM: changed formula for F(000) (from\n                  F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^     to\n                  F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ ) (H.D.Flack)\n   1998-08-04  BMcM: added 'syn' and 'unk' as enumerations to\n                  _chemical_absolute_configuration (H.D.Flack/A.Linden)\n   1998-09-02  BMcM: added _exptl_crystal_size_length and modified slightly\n                  the definition of _exptl_crystal_size_ (W.Clegg/I.D.Brown)\n                    Added _diffrn_attenuator_material (I.D.Brown)\n                    Added sentence explaining the physical meaning of the\n                  _enumeration_range to _refine_ls_abs_structure_Flack\n                  (H.D.Flack)\n                    Some rewording in _chemical_absolute_configuration implying\n                  that for absolute configuration determination the measurement\n                  and reporting of the optical rotation in solution are\n                  considered mandatory. (H.D.Flack)\n                    Some rewording in _reflns_number_total and *_gt to clarify\n                  the inclusion of Friedel reflections; addition of\n                  _reflns_Friedel_coverage; deletion of _reflns_number_Friedel\n                  (H.D.Flack/S.R.Hall)\n                    Further minor rewording to _reflns_shell_number_unique_all,\n                  *_gt, *_obs (H.D.Flack)\n   1998-09-10  BMcM: transferred _diffrn_reflns_number_of_classes and the\n                  categories DIFFRN_REFLNS_CLASS, REFLNS_CLASS and\n                  REFLNS_SHELL_CLASS from the draft msCIF dictionary; added\n                  _diffrn_refln_class_code and _refln_class_code to link\n                  individual reflections to their related categories.\n   1998-12-08  BMcM: implemented H.D. Flack's reworking of DIFFRN_REFLNS_CLASS,\n                  REFLNS_CLASS, REFLNS_SHELL_CLASS and REFINE_LS_CLASS, deleting\n                  the latter two; removed _diffrn_reflns_number_of_classes.\n   1998-12-15  BMcM: completed the above reworking; fixed embarrassing typo for\n                  _related_function\n   1999-01-16  BMcM: coreDMG review of version 2.1beta5. Numerous small changes\n                  from I.D.Brown, the most significant being:\n                   _atom_site_occupancy definition clarifies how to impose an\n                    experimental uncertainty on the _enumeration_range;\n                   _atom_site_U_iso_or_equiv enumeration range set to infinity;\n                   _atom_type_analytical_mass_% enumeration range set as 0:100;\n                   expanded definitions of _diffrn_radiation_probe and *_type to\n                    clarify the distinction between these two items;\n                   added reference to _exptl_crystal_size to the definition of\n                    _exptl_crystal_description, and modified the definition of\n                    _exptl_crystal_face_diffr_ ;\n                   new data item _refln_d_spacing;\n                   clarified the role of _reflns_special_details in specifying\n                    whether Friedel pairs have been averaged;\n                  Numerous small changes from H.D.Flack, most significantly:\n                   removed enumeration range from _diffrn_refln_counts_ because\n                    *_net can go negative;\n                   fixed various typos in equations for wR and S;\n                   removed reference to Friedel reflections from\n                    _refln_symmetry_multiplicity\n   1999-01-24  BMcM: further revision to wording of _refln_symmetry_multiplicity\n                   following discussions by HDF and IDB\n                  Numerous small changes from G.Madariaga, most significantly:\n                   a instead of A for real-space cell lengths\n                    (_atom_site_B_iso_or_equiv and _atom_site_U_iso_or_equiv);\n                   _related_function alternate for _atom_site_Cartn_ & _fract_;\n                   \"or scattering lengths\" added to _atom_type_scat_source;\n                   deleted incorrect _list_reference in DIFFRN_RADIATION;\n                   added rtf to enumeration in _publ_body_format;\n                   added enumeration range to _refine_ls_abs_structure_Rogers\n   1999-02-04  BMcM: fixed some long lines\n   1999-02-06  BMcM: data names using sigma as an indicator of experimental\n                     standard uncertainty replaced by equivalents using the\n                     preferred 'u' notation (HDF):\n                          _diffrn_refln_intensity_sigma\n                          _diffrn_reflns_av_sigmaI/netI\n                          _diffrn_reflns_class_av_sgI/I\n                          _diffrn_standards_scale_sigma\n                          _reflns_shell_meanI_over_sigI_all\n                          _reflns_shell_meanI_over_sigI_gt\n                 (_reflns_shell_meanI_over_sigI_obs already replaced by *_gt)\n                   addition of '_related function alternate' to new data\n                     items corresponding to old items with\n                     '_related_function replace' (SRH)\n                   Example for _citation_journal_id_CSD changed to 0070 to\n                     reflect current practice at PDB (F.C.Bernstein)\n                   Added _atom_type_scat_dispersion_source (GM)\n   1999-03-24  Some minor cosmetic modifications (BMcM)\n   1999-03-24  Release version 2.1. IUCr\n   2001-01-09  BMcM: simplified entry for _chemical_absolute_configuration\n                     (H.D.Flack)\n                     Added _geom_bond_valence and the new categories\n                     VALENCE_PARAM and VALENCE_REF (I.D.Brown)\n   2001-01-11  BMcM: Categories EI, EO, EM added to _publ_requested_category\n   2001-01-11  Release version 2.2. IUCr\n   2003-09-28  BMcM: incorporated changes approved by COMCIFS following\n                     discussions of the core Dictionary Management Group:\n               _atom_site_fract_ nonsense enumeration default value removed\n               _atom_site_refinement_flags deprecated in favour of new\n                     *_flags_posn, *_adp and *_occupancy items\n               _atom_sites_special_details added\n               _cell_reciprocal_angle_ and *_length_ added\n               '_type_conditions esd' added to _chemical_melting_point\n               _chemical_melting_point_gt and *_lt added\n               Added several new items describing chemical properties to\n                     the CHEMICAL category: _chemical_properties_biological and\n                     *_physical, _chemical_temperature_decomposition_* and\n                     *_sublimation_*, at the request of CCDC\n               _citation_database_id_CSD added at request of CCDC\n               Several additional tags storing deposition numbers of\n                     database entries and record revision history at\n                     request of CCDC: _database_code_depnum_ccdc_fiz,\n                     *_journal, *_archive and _database_CSD_history\n               Added _diffrn_ambient_pressure_gt,lt and *_temperature_gt,lt\n               Added _diffrn_source_take-off_angle\n               Added _diffrn_standards_decay_%_lt\n               _diffrn_reflns_measured_fraction_resolution_full and *_max\n                     introduced as replacements for\n                     _diffrn_measured_fraction_theta_full and *_max, moved\n                     to a more appropriate category and defined in terms\n                     of resolution rather than angle which depends on the\n                     radiation used.\n               Likewise for _diffrn_reflns_resolution_full and *_max as\n                     replacements for _diffrn_reflns_theta_full and *_max\n               More specific parsable tags for crystal colour introduced as\n                     _exptl_crystal_colour_primary, *_modifier and *_lustre\n               Added _exptl_crystal_density_meas_gt,lt and *_meas_temp_gt,lt\n               Added _exptl_crystal_recrystallization_method\n               Added _publ_contact_author_id_iucr and _publ_author_id_iucr\n                     to allow unique author identification by IUCr database\n                     reference identifier\n               More datanames for recording imprecise quantities:\n                     _refine_ls_shift/su_max_lt and _refine_ls_shift/su_mean_lt\n               Added the categories SPACE_GROUP and SPACE_GROUP_SYMOP\n                     as imports from the symmetry dictionary cif_sym.dic\n               Added _related_function 'replace' to a number of items in\n                     the old SYMMETRY category pointing to the preferred\n                     items from the new SPACE_GROUP category\n   2003-08-19  BMcM: formal approval for COMCIFS for the additions and\n                     contingent changes discussed on the coreDMG discussion\n                     list from June 2002\n   2003-09-29  BMcM: second round of changes from coreDMG discussions:\n               Added _enumeration_range to new _chemical_temperature_* items;\n               Expanded definition of _space_group_symop_operation_xyz to\n                     make explicit the need for inclusion of centring\n                     translations (HDF/IDB)\n               Removed _diffrn_reflns_measured_fraction_resolution_full and\n                     *_max for reconsideration following suggestion by\n                     Curt Haltiwanger that terms are needed that do not\n                     refer to resolution or theta\n               Likewise removed _diffrn_standards_decay_%_lt for further\n                     consideration, and added _type_conditions esd to\n                     _diffrn_standards_decay_% as a measurable quantity\n                     (CH/HDF)\n               Modified _example_detail for _space_group_symop_operation_xyz\n                     to use a full and unambiguous wording in accordance\n                     with International Tables A (CH/IDB/HDF)\n   2003-09-29  Removed \"_type_conditions esd\" from the remaining *_gt and\n                     *_lt items at the suggestion of Gotzon Madariaga:\n                     since these are ceiling/floor values a measurable\n                     uncertainty is pointless (BMcM)\n   2003-10-01  Fixed some typos following checking by IDB (BMcM)\n   2003-10-03  BMcM: Final editorial pass. Added _related_function alternate\n                     to _exptl_crystal_colour. Also added this flag to the\n                     new items which replace existing ones:\n                     _atom_site_refinement_flags_* and the _space_group_ items\n   2003-10-04  Release version 2.3. IUCr\n   2004-06-06  BMcM: minor editorial changes for International Tables Volume G.\n                     Text of _atom_sites_*_tran_* definitions changed to\n                     ATOM_SITE from STOM_SITES.\n                       Some realignment of examples to fit column width.\n   2004-09-11  BMcM: corrected related item error in\n                     _atom_site_refinement_flags_posn, *_adp and *_occupancy\n   2004-11-26  NJA: updated reference to IT Vol A from 1987 to 2002\n   2004-12-22  NJA: minor corrections to hyphenation, spelling and punctuation\n                    atom_site definition: ', and so on' removed\n                    _atom_site_aniso_B_: 1/4 in formula replaced by (1/4)\n                    _atom_site_aniso_label: '...atom coordinate list' changed\n                     to '...atom in the atom coordinate list'\n                    _atom_site_B_iso_or_equiv: 'anisotropic temperature factor\n                      parameters' changed to 'anisotropic displacement\n                      components'\n                    _atom_site_label: 'Each label may have...' changed to\n                      'Different labels may have...'\n                    _atom_site_type_symbol: '...atom specie(s)...' changed to\n                      'atom species (singular or plural)...'\n                    _atom_type_scat_Cromer_Mann_: reference to Volume C\n                      updated to 2004\n                    _atom_type_symbol: 'atom specie(s)' changed to\n                      'atom species (singular or plural)'\n                    _audit_conform_dict_location: 'where the conformant\n                      dictionary resides' changed to 'for the dictionary\n                      to which the current data block conforms'\n                    _audit_conform_dict_version: 'conformant dictionary'\n                      changed to 'dictionary to which the current data\n                      block conforms'\n   2004-12-23  NJA: minor corrections to hyphenation, spelling and punctuation\n                   _audit_contact_author_fax,_audit_contact_author_phone:\n                      edited slightly\n                   _cell_angle_: 'in degrees of the reported structure'\n                      changed to 'of the reported structure in degrees'\n                   _cell_measurement_pressure: 'pressure used to synthesize\n                      the sample' changed to 'pressure at which the sample\n                      was synthesized'\n                   _cell_measurement_theta_: 'angles in degrees of reflections\n                      used to measure the unit cell' changed to 'angles\n                      of reflections used to measure the unit cell in degrees'\n                   _cell_reciprocal_angle_: 'angles in degrees defining\n                      the reciprocal cell' changed to 'angles defining\n                      the reciprocal cell in degrees'\n                   _chemical_[]: 'compounds' changed to 'compound'\n                   _chemical_optical_rotation: 'c is the value of CONC in g'\n                      changed to 'c is the value of CONC as defined above'.\n                   _chemical_properties_physical, _biological: 'free\n                      description' changed to 'free-text description'\n                   _chemical_conn_atom_display_: 'if absent...staff.' deleted\n                   _citation_[]: 'literature cited relevant' changed to\n                      'literature cited as being relevant'\n                   _citation_*: 'book chapters' changed to 'books or\n                      book chapters'\n                   _citation_country: 'both journal articles and' deleted\n                   _citation_database_id_CSD: 'containing' changed to\n                      'that contains'\n                   _citation_language: 'citation appears' changed to\n                      'cited article is written'\n                   _diffrn_crystal_treatment: 'intensity measurement' changed\n                      to 'the intensity measurements'\n                   _diffrn_special_details: 'diffraction measurement' changed\n                      to 'intensity-measurement'\n                   _diffrn_attenuator_scale: 'This scale must be multiplied\n                      by the measured intensity to convert it...' changed\n                      to 'The measured intensity must be multiplied by\n                      this scale to convert it...'\n                   _diffrn_orient_matrix_[]: 'used in data measurement'\n                      changed to 'used in the measurement of the\n                      diffraction intensities'\n                   _diffrn_orient_refln_angle_: 'in degrees of a reflection...\n                      matrix' changed to 'of a reflection...matrix in degrees'\n                   _diffrn_radiation_probe,_diffrn_radiation_type:\n                      definitions reworded slightly\n                _diffrn_refln_angle_: 'in degrees of a reflection' changed\n                   to 'of a reflection in degrees'\n                _diffrn_refln_elapsed_time: 'diffraction measurement'\n                   changed to 'the diffraction experiment'\n                _diffrn_refln_scale_group_code: 'applying' changed to\n                   'applicable'\n                _diffrn_refln_scan_mode: 'with a diffractometer' changed to\n                   'for measurements using a diffractometer'\n                _diffrn_refln_scan_rate: 'to measure the intensity in\n                   degrees per minute' changed to 'in degrees per minute\n                   to measure the intensity'\n                _diffrn_refln_standard_code: 'identifying' changed to\n                  'indicating'; 'intensity' changed to 'reflection'\n                _diffrn_reflns_class_d_res_high,_low: defintions rephrased.\n                _diffrn_source_details: 'used' deleted.\n                _diffrn_source_target: 'for generation of' changed to\n                   'to generate'\n                _diffrn_standards_decay_%: 'at the start of the measurement\n                   process and at the finish' changed to 'from the start of\n                   the measurement process to the end'\n                _diffrn_standards_number: 'used in the diffraction\n                   measurements' changed to 'used during the measurement of\n                   the diffraction intensities'\n                _exptl_absorpt_correction_type: 'no more detailed\n                   information is' changed to 'more detailed information\n                   is not'.\n                _exptl_crystal_[]: 'and so on' deleted\n                _exptl_crystal_face_perp_dist: 'millimetres of the face'\n                   changed to 'millimetres from the face'\n                _geom_[], _geom_angle_[], _geom_bond_[], _geom_contact_[],\n                _geom_hbond_[], _geom_torsion_[]: 'contents of the' deleted\n                _geom_contact_[], _geom_torsion_[]: year for reference for\n                   example 1 corrected from 1991 to 1992\n                _geom_hbond_angle_DHA: 'Site at *_D' changed to  'Site at *_H'\n                _publ_contact_author_fax: definition rephrased slightly\n                _publ_requested_category: Cif-access codes marked as '(no\n                longer in use)'\n\n   2005-01-05  NJA: minor corrections to hyphenation, spelling and punctuation\n                   _refine_ls_*: 'least squares' changed to 'least-squares\n                      refinement'\n                   _refine_ls_restrained_S_all: `Y(calc)  = the observed\n                      coefficients` changed to `Y(calc)  = the calculated\n                      coefficients`\n                   _refine_ls_restrained_S_gt: `Y(calc)  = the observed\n                      coefficients` changed to `Y(calc)  = the calculated\n                      coefficients`\n                   _refine_ls_restrained_S_obs: `Y(calc)  = the observed\n                      coefficients` changed to `Y(calc)  = the calculated\n                      coefficients`\n                   _refine_ls_shift/esd_*: 'divided by' changed to 'to'\n                   _refine_ls_shift/su_*: 'divided by' changed to 'to'\n                   _refine_ls_class_d_res_*: edited slightly\n                   _refine_ls_d_res_*: edited slightly\n                   _refln_intensity_*: edited slightly\n                   _refln_symmetry_multiplicity: reference to Volume A updated\n                      to (2002), Chapter 10.1\n                   _reflns_d_resolution_*: edited slightly\n                   _reflns_class_d_res_*: edited slightly\n                   _reflns_shell_d_res_*: edited slightly\n                   _space_group_name_Hall: erratum added to reference to Hall\n                      (1981); reference to Volume B updated to 2001.\n                   _space_group_name_H-M_alt: reference to Volume A updated\n                      to (2002)\n                   _symmetry_Int_Tables_number: reference to Volume A updated\n                      to (2002)\n                   _symmetry_space_group_name_Hall: erratum added to reference\n                      to Hall (1981)\n                   _symmetry_space_group_name_H-M: reference to Volume A\n                      updated to (2002)\n                   _symmetry_equiv_pos_as_xyz: reference to Volume A updated\n                      to (2002)\n   2005-01-11  NJA: more minor corrections to hyphenation, spelling and\n                     punctuation\n   2005-01-21 NJA: _reflns_shell_Rmerge_I_obs: related item changed from\n                       _reflns_shell_Rmerge_I_obs to _reflns_shell_Rmerge_I_gt\n   2005-06-21 NJA: corrections to proofs of Intl Tables G Chapter 4.1 included.\n                    New data name _publ_author_email added.\n   2005-06-27 BMcM: Removed _list_mandatory yes from _atom_site_aniso_label\n                    in response to cif-developers list discussion\n   2007-03-27 BMcM: Added _publ_section_related_literature; added\n                    new categories (QI, QM, QO) to _publ_requested_category\n   2007-12-04 BMcM: Fixed typo in equation appearing in\n                    _diffrn_reflns_av_sigmaI/netI and\n                    _diffrn_reflns_av_unetI/netI\n   2007-12-04  IDB: Added new items approved by coreDMG:\n                    SUMMARY\n\n                    1.  _atom_sites_solution_\n                        Added new flags notdet, dual, other (Bruce Noll)\n\n                    2.  _chemical_enantioexcess_\n                        Added items *_bulk, *_bulk_technique, *_crystal,\n                        *_crystal_technique (H. D. Flack)\n\n                    3.  _diffrn_..._measured_fraction_\n                        Added sentences to definitions of\n                        _diffrn_reflns_resolution_full, *_theta_max and\n                        *_resolution_max. Added new data items\n                        _diffrn_reflns_Laue_measured_fraction_full, *_max\n                        _diffrn_reflns_point_group_measured_fraction_full\n                        and *_max\n\n                    4.  _diffrn_standards_decay_%\n                        Clarified definition and added examples.\n\n                    5.  _distributed_density_\n                        Added _atom_site_distributed_density_id and the new\n                        DISTRIBUTED_DENSITY category following suggestions\n                        from David Watkin.\n\n                    6.  _exptl_absorpt_correction_T_max, *_T_min\n                        Clarified definition and added items\n                        _exptl_transmission_factor_max and *_min\n\n                    7.  _geom_bond_multiplicity\n                        New data item added.\n\n                    8.  _publ_section_keywords\n                        New data name added.\n\n                    9.  _refine_ls_F_calc\n                        Added _refine_ls_F_calc_details, *_formula and\n                        *_precision.\n\n                    10. _symmetry_equiv\n                        Added _enumeration_default 1 to _space_group_symop_id\n                        and _symmetry_equiv_pos_site_id; added\n                        _enumeration_default x,y,z to\n                        _symmetry_equiv_pos_as_xyz; added comment about the\n                        need to have the identity as symop 1 to\n                        _space_group_symop_operation_xyz, _space_group_symop_id,\n                        _symmetry_equiv_pos_as_xyz and\n                        _symmetry_equiv_pos_site_id\n   2008-02-10 BMcM: Final changes after COMCIFS review:\n                        Alphabetization of _atom_sites_Cartn_transform_axes,\n                        _citation_journal_full and a few others\n                        Removed upper enumeration limit from\n                        _diffrn_reflns_Laue_measured_fraction_full\n                        Fixed typo in definition of _distributed_density_[].\n                        Added comments from GM, IDB, RWGK querying aspects\n                        of some other definitions in the proposed\n                        DISTRIBUTED_DENSITY category.\n                        Removed DISTRIBUTED_DENSITY category for further review.\n                        Also removed data_atom_site_distributed_density_id\n   2010-06-29 BMcM: Added _diffrn_radiation_wavelength_determination\n   2011-04-26 BMcM: New enumeration value (iterative) for _atom_sites_solution_\n                        (suggested by A. van der Lee)\n                    New enumeration value (mixed) for\n                        _atom_sites_solution_hydrogens (D. Watkin)\n                    Added _journal_paper_doi, _database_code_COD\n                        (S. Grazulis), _chemical_identifier_inchi,\n                        _chemical_identifier_inchi_key,\n                        _chemical_identifier_inchi_version and\n                        _diffrn_radiation_wavelength_details\n   2012-05-16 BMcM: Deprecated _atom_site_symmetry_multiplicity;\n                        replaced with _atom_site_site_symmetry_multiplicity\n                        and added _atom_site_site_symmetry_order (IDB)\n               Reworded _exptl_crystal_F_000 definition to take\n                        account of neutron diffraction and removed\n                        _enumeration_range (can be negative for neutrons)\n               Added '_type_conditions su' to _diffrn_radiation_wavelength\n   2012-11-05 BMcM: Added _reflns_Friedel_fraction_full and\n                        _reflns_Friedel_fraction_max\n                    Added several new enumeration values to\n                        _refine_ls_hydrogen_treatment\n   2014-05-20 BMcM: Added new categories (GI, GM, GO, Hi, HM, HO)\n                        to _publ_requested_category\n   2014-11-21 BMcM: Data items related to data citation and author\n                        identification: _audit_block_doi; _citation_doi;\n                        _citation_id; _citation_publisher;\n                        _database_dataset_doi; _publ_author_id_orcid;\n                        _publ_contact_author_id_orcid"]},"atom_site_[]":{"_name":["_atom_site_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _atom_site_label\n    _atom_site_fract_x\n    _atom_site_fract_y\n    _atom_site_fract_z\n    _atom_site_U_iso_or_equiv\n    _atom_site_adp_type\n    _atom_site_calc_flag\n    _atom_site_calc_attached_atom\n      O1   .4154(4)  .5699(1)  .3026(0)  .060(1)  Uani  ?    ?\n      C2   .5630(5)  .5087(2)  .3246(1)  .060(2)  Uani  ?    ?\n      C3   .5350(5)  .4920(2)  .3997(1)  .048(1)  Uani  ?    ?\n      N4   .3570(3)  .5558(1)  .4167(0)  .039(1)  Uani  ?    ?\n      C5   .3000(5)  .6122(2)  .3581(1)  .045(1)  Uani  ?    ?\n      O21  .6958(5)  .4738(2)  .2874(1)  .090(2)  Uani  ?    ?\n      C31  .4869(6)  .3929(2)  .4143(2)  .059(2)  Uani  ?    ?\n     # - - - - data truncated for brevity - - - -\n      H321C  .04(1)  .318(3)   .320(2)   .14000   Uiso  ?    ?\n      H322A  .25(1)  .272(4)   .475(3)   .19000   Uiso  ?    ?\n      H322B  .34976  .22118    .40954    .19000   Uiso  calc C322\n      H322C  .08(1)  .234(4)   .397(3)   .19000   Uiso  ?    ?","\n    loop_\n    _atom_site_aniso_label\n    _atom_site_aniso_B_11\n    _atom_site_aniso_B_22\n    _atom_site_aniso_B_33\n    _atom_site_aniso_B_12\n    _atom_site_aniso_B_13\n    _atom_site_aniso_B_23\n    _atom_site_aniso_type_symbol\n     O1   .071(1) .076(1) .0342(9) .008(1)   .0051(9) -.0030(9) O\n     C2   .060(2) .072(2) .047(1)  .002(2)   .013(1)  -.009(1)  C\n     C3   .038(1) .060(2) .044(1)  .007(1)   .001(1)  -.005(1)  C\n     N4   .037(1) .048(1) .0325(9) .0025(9)  .0011(9) -.0011(9) N\n     C5   .043(1) .060(1) .032(1)  .001(1)  -.001(1)   .001(1)  C\n     # - - - - data truncated for brevity - - - -\n     O21  .094(2) .109(2) .068(1)  .023(2)   .038(1)  -.010(1)  O\n     C51  .048(2) .059(2) .049(1)  .002(1)  -.000(1)   .007(1)  C\n     C511 .048(2) .071(2) .097(3) -.008(2)  -.003(2)   .010(2)  C\n     C512 .078(2) .083(2) .075(2)  .009(2)  -.005(2)   .033(2)  C\n     C513 .074(2) .055(2) .075(2)  .004(2)   .001(2)  -.010(2)  C\n     # - - - - data truncated for brevity - - - -","\n    loop_\n    _atom_site_label\n    _atom_site_chemical_conn_number\n    _atom_site_fract_x\n    _atom_site_fract_y\n    _atom_site_fract_z\n    _atom_site_U_iso_or_equiv\n     S1  1  0.74799(9)  -0.12482(11)  0.27574(9)  0.0742(3)\n     S2  2  1.08535(10)  0.16131(9)   0.34061(9)  0.0741(3)\n     N1  3  1.0650(2)   -0.1390(2)    0.2918(2)   0.0500(5)\n     C1  4  0.9619(3)   -0.0522(3)    0.3009(2)   0.0509(6)\n     # - - - - data truncated for brevity - - - -","\n     loop_\n      _atom_site_label                  # *_assembly 'M' is a disordered methyl\n      _atom_site_occupancy              # with configurations 'A' and 'B':\n      _atom_site_disorder_assembly      #\n      _atom_site_disorder_group         #    H11B    H11A      H13B\n                                        #      .      |      .\n   C1     1      .       .              #        .    |    .\n   H11A   .5     M       A              #          .  |  .\n   H12A   .5     M       A              #             C1 --------C2---\n   H13A   .5     M       A              #           / .  \\\n   H11B   .5     M       B              #         /   .    \\\n   H12B   .5     M       B              #       /     .      \\\n   H13B   .5     M       B              #    H12A    H12B    H13A\n"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277].","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277].","\n    Example 3 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &\n                bin Shawkataly [Acta Cryst. (1996), C52, 951-953].","\n    Example 4 - hypothetical example to illustrate the description of a\n                disordered methyl group."],"_definition":["              Data items in the ATOM_SITE category record details about\n               the atom sites in a crystal structure, such as the positional\n               coordinates, atomic displacement parameters, and magnetic moments\n               and directions."]},"atom_site_adp_type":{"_name":["_atom_site_adp_type"],"_category":["atom_site"],"_type":["char"],"_related_item":["_atom_site_thermal_displace_type"],"_related_function":["alternate"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration":["Uani","Uiso","Uovl","Umpe","Bani","Biso","Bovl"],"_enumeration_detail":["anisotropic Uij","isotropic U","overall U","multipole expansion U","anisotropic Bij","isotropic B","overall B"],"_definition":["              A standard code used to describe the type of atomic displacement\n               parameters used for the site."]},"atom_site_aniso_b_":{"_name":["_atom_site_aniso_B_11","_atom_site_aniso_B_12","_atom_site_aniso_B_13","_atom_site_aniso_B_22","_atom_site_aniso_B_23","_atom_site_aniso_B_33"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_aniso_label"],"_related_item":["_atom_site_aniso_U_"],"_related_function":["conversion"],"_units":["A^2^"],"_units_detail":["angstroms squared"],"_definition":["              These are the standard anisotropic atomic displacement\n               components in angstroms squared which appear in the\n               structure-factor term\n\n               T = exp{-(1/4) sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }\n\n               h = the Miller indices\n               a* = the reciprocal-space cell lengths\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."]},"atom_site_aniso_label":{"_name":["_atom_site_aniso_label"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              Anisotropic atomic displacement parameters are usually looped in\n               a separate list. If this is the case, this code must match the\n               _atom_site_label of the associated atom in the atom coordinate\n               list and conform with the same rules described in\n               _atom_site_label."]},"atom_site_aniso_ratio":{"_name":["_atom_site_aniso_ratio"],"_category":["atom_site"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_site_aniso_label"],"_enumeration_range":["1.0:"],"_definition":["              Ratio of the maximum to minimum principal axes of\n               displacement (thermal) ellipsoids."]},"atom_site_aniso_type_symbol":{"_name":["_atom_site_aniso_type_symbol"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_aniso_label"],"_list_link_parent":["_atom_site_type_symbol"],"_definition":["              This _atom_type_symbol code links the anisotropic atom\n               parameters to the atom-type data associated with this site and\n               must match one of the _atom_type_symbol codes in this list."]},"atom_site_aniso_u_":{"_name":["_atom_site_aniso_U_11","_atom_site_aniso_U_12","_atom_site_aniso_U_13","_atom_site_aniso_U_22","_atom_site_aniso_U_23","_atom_site_aniso_U_33"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_aniso_label"],"_related_item":["_atom_site_aniso_B_"],"_related_function":["conversion"],"_units":["A^2^"],"_units_detail":["angstroms squared"],"_definition":["              These are the standard anisotropic atomic displacement\n               components in angstroms squared which appear in the\n               structure-factor term\n\n               T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }\n\n               h = the Miller indices\n               a* = the reciprocal-space cell lengths\n\n               The unique elements of the real symmetric matrix are\n               entered by row."]},"atom_site_attached_hydrogens":{"_name":["_atom_site_attached_hydrogens"],"_category":["atom_site"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["0:8"],"_enumeration_default":["0"],"_example":["2","1","4"],"_example_detail":["water oxygen","hydroxyl oxygen","ammonium nitrogen"],"_definition":["              The number of hydrogen atoms attached to the atom at this site\n               excluding any hydrogen atoms for which coordinates (measured or\n               calculated) are given."]},"atom_site_b_equiv_geom_mean":{"_name":["_atom_site_B_equiv_geom_mean"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["0.0:"],"_related_item":["_atom_site_B_iso_or_equiv","_atom_site_U_equiv_geom_mean"],"_related_function":["alternate","conversion"],"_units":["A^2^"],"_units_detail":["angstroms squared"],"_definition":["              Equivalent isotropic atomic displacement parameter, B(equiv),\n               in angstroms squared, calculated as the geometric mean of\n               the anisotropic atomic displacement parameters.\n\n               B(equiv) = (B~i~ B~j~ B~k~)^1/3^\n\n               B~n~  = the principal components of the orthogonalized B^ij^\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."]},"atom_site_b_iso_or_equiv":{"_name":["_atom_site_B_iso_or_equiv"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["0.0:"],"_related_item":["_atom_site_B_equiv_geom_mean","_atom_site_U_iso_or_equiv"],"_related_function":["alternate","conversion"],"_units":["A^2^"],"_units_detail":["angstroms squared"],"_definition":["              Isotropic atomic displacement parameter, or equivalent isotropic\n               atomic displacement parameter, B(equiv), in angstroms squared,\n               calculated from anisotropic displacement components.\n\n               B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)]\n\n               a     = the real-space cell lengths\n               a*    = the reciprocal-space cell lengths\n               B^ij^ = 8 pi^2^ U^ij^\n\n               Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."]},"atom_site_calc_attached_atom":{"_name":["_atom_site_calc_attached_atom"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_default":["."],"_definition":["              The _atom_site_label of the atom site to which the 'geometry-\n               calculated' atom site is attached."]},"atom_site_calc_flag":{"_name":["_atom_site_calc_flag"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration":["d","calc","c","dum"],"_enumeration_detail":["determined from diffraction measurements","calculated from molecular geometry","abbreviation for \"calc\"","dummy site with meaningless coordinates"],"_enumeration_default":["d"],"_definition":["              A standard code to signal whether the site coordinates have been\n               determined from the intensities or calculated from the geometry\n               of surrounding sites, or have been assigned dummy coordinates.\n               The abbreviation 'c' may be used in place of 'calc'."]},"atom_site_cartn_":{"_name":["_atom_site_Cartn_x","_atom_site_Cartn_y","_atom_site_Cartn_z"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_related_item":["_atom_site_fract_"],"_related_function":["alternate"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The atom-site coordinates in angstroms specified according to a\n               set of orthogonal Cartesian axes related to the cell axes as\n               specified by the _atom_sites_Cartn_transform_axes description."]},"atom_site_chemical_conn_number":{"_name":["_atom_site_chemical_conn_number"],"_category":["atom_site"],"_type":["numb"],"_list":["yes"],"_list_link_parent":["_chemical_conn_atom_number"],"_list_reference":["_atom_site_label"],"_enumeration_range":["1:"],"_definition":["              This number links an atom site to the chemical connectivity list.\n               It must match a number specified by _chemical_conn_atom_number."]},"atom_site_constraints":{"_name":["_atom_site_constraints"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_default":["."],"_example":["pop=1.0-pop(Zn3)"],"_definition":["              A description of the constraints applied to parameters at this\n               site during refinement. See also _atom_site_refinement_flags\n               and _refine_ls_number_constraints."]},"atom_site_description":{"_name":["_atom_site_description"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_example":["Ag/Si disordered"],"_definition":["              A description of special aspects of this site. See also\n               _atom_site_refinement_flags."]},"atom_site_disorder_assembly":{"_name":["_atom_site_disorder_assembly"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_example":["A","B","S"],"_example_detail":["disordered methyl assembly with groups 1 and 2","disordered sites related by a mirror","disordered sites independent of symmetry"],"_definition":["              A code which identifies a cluster of atoms that show long-range\n               positional disorder but are locally ordered. Within each such\n               cluster of atoms, _atom_site_disorder_group is used to identify\n               the sites that are simultaneously occupied. This field is only\n               needed if there is more than one cluster of disordered atoms\n               showing independent local order."]},"atom_site_disorder_group":{"_name":["_atom_site_disorder_group"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_example":["1","2","-1"],"_example_detail":["unique disordered site in group 1","unique disordered site in group 2","symmetry-independent disordered site"],"_definition":["              A code which identifies a group of positionally disordered atom\n               sites that are locally simultaneously occupied. Atoms that are\n               positionally disordered over two or more sites (e.g. the hydrogen\n               atoms of a methyl group that exists in two orientations) can\n               be assigned to two or more groups. Sites belonging to the same\n               group are simultaneously occupied, but those belonging to\n               different groups are not. A minus prefix (e.g. \"-1\") is used to\n               indicate sites disordered about a special position."]},"atom_site_fract_":{"_name":["_atom_site_fract_x","_atom_site_fract_y","_atom_site_fract_z"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_related_item":["_atom_site_Cartn_"],"_related_function":["alternate"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_definition":["              Atom-site coordinates as fractions of the _cell_length_ values."]},"atom_site_label":{"_name":["_atom_site_label"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_atom_site_aniso_label","_geom_angle_atom_site_label_1","_geom_angle_atom_site_label_2","_geom_angle_atom_site_label_3","_geom_bond_atom_site_label_1","_geom_bond_atom_site_label_2","_geom_contact_atom_site_label_1","_geom_contact_atom_site_label_2","_geom_hbond_atom_site_label_D","_geom_hbond_atom_site_label_H","_geom_hbond_atom_site_label_A","_geom_torsion_atom_site_label_1","_geom_torsion_atom_site_label_2","_geom_torsion_atom_site_label_3","_geom_torsion_atom_site_label_4"],"_example":["C12","Ca3g28","Fe3+17","H*251","boron2a","C_a_phe_83_a_0","Zn_Zn_301_A_0"],"_definition":["              The _atom_site_label is a unique identifier for a particular site\n               in the crystal. This code is made up of a sequence of up to seven\n               components, _atom_site_label_component_0 to *_6, which may be\n               specified as separate data items. Component 0 usually matches one\n               of the specified _atom_type_symbol codes. This is not mandatory\n               if an _atom_site_type_symbol item is included in the atom-site\n               list. The _atom_site_type_symbol always takes precedence over\n               an _atom_site_label in the identification of the atom type. The\n               label components 1 to 6 are optional, and normally only\n               components 0 and 1 are used. Note that components 0 and 1 are\n               concatenated, while all other components, if specified, are\n               separated by an underscore. Underscores are\n               only used if higher-order components exist. If an intermediate\n               component is not used, it may be omitted provided the underscore\n               separators are inserted. For example, the label 'C233__ggg' is\n               acceptable and represents the components C, 233, '' and ggg.\n               Different labels may have a different number of components."]},"atom_site_label_component_":{"_name":["_atom_site_label_component_0","_atom_site_label_component_1","_atom_site_label_component_2","_atom_site_label_component_3","_atom_site_label_component_4","_atom_site_label_component_5","_atom_site_label_component_6"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_definition":["              Component 0 is normally a code which matches identically with\n               one of the _atom_type_symbol codes. If this is the case, then the\n               rules governing the _atom_type_symbol code apply. If, however,\n               the data item _atom_site_type_symbol is also specified in the\n               atom-site list, component 0 need not match this symbol or adhere\n               to any of the _atom_type_symbol rules.\n               Component 1 is referred to as the \"atom number\". When component 0\n               is the atom-type code, it is used to number the sites with the\n               same atom type. This component code must start with at least one\n               digit which is not followed by a + or - sign (to distinguish it\n               from the component 0 rules).\n               Components 2 to 6 contain the identifier, residue, sequence,\n               asymmetry identifier and alternate codes, respectively. These\n               codes may be composed of any characters except an underscore."]},"atom_site_occupancy":{"_name":["_atom_site_occupancy"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["0.0:1.0"],"_enumeration_default":["1.0"],"_definition":["              The fraction of the atom type present at this site.\n               The sum of the occupancies of all the atom types at this site\n               may not significantly exceed 1.0 unless it is a dummy site. The\n               value must lie in the 99.97% Gaussian confidence interval\n               -3u =< x =< 1 + 3u. The _enumeration_range of 0.0:1.0 is thus\n               correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u)."]},"atom_site_refinement_flags":{"_name":["_atom_site_refinement_flags"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_related_item":["_atom_site_refinement_flags_posn","_atom_site_refinement_flags_adp","_atom_site_refinement_flags_occupancy"],"_related_function":["replace","replace","replace"],"_enumeration":[false,"S","G","R","D","T","U","P"],"_enumeration_detail":["no refinement constraints","special-position constraint on site","rigid-group refinement of site","riding-atom site attached to non-riding atom","distance or angle restraint on site","thermal displacement constraints","Uiso or Uij restraint (rigid bond)","partial occupancy constraint"],"_definition":["           A concatenated series of single-letter codes which indicate the\n            refinement restraints or constraints applied to this site.  This\n            item should not be used.  It has been replaced by\n            _atom_site_refinement_flags_posn, *_adp and *_occupancy. It is\n            retained in this dictionary only to provide compatibility with\n            legacy CIFs."]},"atom_site_refinement_flags_adp":{"_name":["_atom_site_refinement_flags_adp"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_related_item":["_atom_site_refinement_flags"],"_related_function":["alternate"],"_enumeration":[false,"T","U","TU"],"_enumeration_detail":["no constraints on atomic displacement parameters","special-position constraints on atomic displacement parameters","Uiso or Uij restraint (rigid bond)","both constraints applied"],"_definition":["              A code which indicates the refinement restraints or constraints\n               applied to the atomic displacement parameters of this site."]},"atom_site_refinement_flags_occupancy":{"_name":["_atom_site_refinement_flags_occupancy"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_related_item":["_atom_site_refinement_flags"],"_related_function":["alternate"],"_enumeration":[false,"P"],"_enumeration_detail":["no constraints on site-occupancy parameters","site-occupancy constraint"],"_definition":["              A code which indicates that refinement restraints or\n               constraints were applied to the occupancy of this site."]},"atom_site_refinement_flags_posn":{"_name":["_atom_site_refinement_flags_posn"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_related_item":["_atom_site_refinement_flags"],"_related_function":["alternate"],"_enumeration":[false,"D","G","R","S","DG","DR","DS","GR","GS","RS","DGR","DGS","DRS","GRS","DGRS"],"_enumeration_detail":["no constraints on  positional coordinates","distance or angle restraint on positional coordinates","rigid-group refinement of positional coordinates","riding-atom site attached to non-riding atom","special-position constraint on positional coordinates","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints"],"_definition":["              A code which indicates the refinement restraints or constraints\n               applied to the positional coordinates of this site."]},"atom_site_restraints":{"_name":["_atom_site_restraints"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_example":["restrained to planar ring"],"_definition":["              A description of restraints applied to specific parameters at\n               this site during refinement. See also _atom_site_refinement_flags\n               and _refine_ls_number_restraints."]},"atom_site_site_symmetry_multiplicity":{"_name":["_atom_site_site_symmetry_multiplicity"],"_category":["atom_site"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_related_item":["_atom_site_symmetry_multiplicity"],"_related_function":["alternate"],"_enumeration_range":["1:192"],"_definition":["              The number of different sites that are generated by the\n               application of the space-group symmetry to the\n               coordinates given for this site. It is equal to the\n               multiplicity given for this Wyckoff site\n               in International Tables for Crystallography Vol. A (2002).\n               It is equal to the multiplicity of the general position\n               divided by the order of the site symmetry given in\n               _atom_site_site_symmetry_order."]},"atom_site_site_symmetry_order":{"_name":["_atom_site_site_symmetry_order"],"_category":["atom_site"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["1:48"],"_definition":["              The order of the site symmetry of the site identified by\n               _atom_site_label.\n\n               This is the number of times application of the\n               crystallographic symmetry to the coordinates given for\n               this site generates the same set of coordinates.\n               It is equal to:\n\n                          multiplicity of the general position\n                          ------------------------------------\n                              multiplicity of this site\n\n                where 'multiplicity of this site' is\n                given in _atom_site_site_symmetry_multiplicity."]},"atom_site_symmetry_multiplicity":{"_name":["_atom_site_symmetry_multiplicity"],"_category":["atom_site"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_related_item":["_atom_site_site_symmetry_multiplicity"],"_related_function":["replace"],"_enumeration_range":["1:192"],"_definition":["              The multiplicity of a site due to the space-group symmetry as\n               given in International Tables for Crystallography Vol. A (2002).\n\n               Use of this data name is deprecated because of\n               inconsistencies in practice among structure refinement\n               software packages. The number of positions given for\n               this Wyckoff site in International Tables for\n               Crystallography Vol. A (2002). should now be expressed\n               using the data name _atom_site_site_symmetry_multiplicity.\n               In the historic archive some CIFs use this item to give values\n               that belong in _atom_site_site_symmetry_order."]},"atom_site_thermal_displace_type":{"_name":["_atom_site_thermal_displace_type"],"_category":["atom_site"],"_type":["char"],"_related_item":["_atom_site_adp_type"],"_related_function":["replace"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration":["Uani","Uiso","Uovl","Umpe","Bani","Biso","Bovl"],"_enumeration_detail":["anisotropic Uij","isotropic U","overall U","multipole expansion U","anisotropic Bij","isotropic B","overall B"],"_definition":["              A standard code used to describe the type of atomic displacement\n               parameters used for the site."]},"atom_site_type_symbol":{"_name":["_atom_site_type_symbol"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_list_link_parent":["_atom_type_symbol"],"_list_link_child":["_atom_site_aniso_type_symbol"],"_example":["Cu","Cu2+","dummy","Fe3+Ni2+","S-","H*","H(SDS)"],"_definition":["              A code to identify the atom species (singular or plural)\n               occupying this site.\n               This code must match a corresponding _atom_type_symbol. The\n               specification of this code is optional if component 0 of the\n               _atom_site_label is used for this purpose. See _atom_type_symbol."]},"atom_site_u_equiv_geom_mean":{"_name":["_atom_site_U_equiv_geom_mean"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["0.0:"],"_related_item":["_atom_site_U_iso_or_equiv","_atom_site_B_equiv_geom_mean"],"_related_function":["alternate","conversion"],"_units":["A^2^"],"_units_detail":["angstroms squared"],"_definition":["              Equivalent isotropic atomic displacement parameter, U(equiv),\n               in angstroms squared, calculated as the geometric mean of\n               the anisotropic atomic displacement parameters.\n\n               U(equiv) = (U~i~ U~j~ U~k~)^1/3^\n\n               U~n~  = the principal components of the orthogonalized U^ij^"]},"atom_site_u_iso_or_equiv":{"_name":["_atom_site_U_iso_or_equiv"],"_category":["atom_site"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration_range":["0.0:"],"_related_item":["_atom_site_U_equiv_geom_mean","_atom_site_B_iso_or_equiv"],"_related_function":["alternate","conversion"],"_units":["A^2^"],"_units_detail":["angstroms squared"],"_definition":["              Isotropic atomic displacement parameter, or equivalent isotropic\n               atomic  displacement parameter, U(equiv), in angstroms squared,\n               calculated from anisotropic atomic displacement  parameters.\n\n               U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)]\n\n               a     = the real-space cell lengths\n               a*    = the reciprocal-space cell lengths\n\n               Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776."]},"atom_site_wyckoff_symbol":{"_name":["_atom_site_Wyckoff_symbol"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_definition":["              The Wyckoff symbol (letter) as listed in the space-group tables\n               of International Tables for Crystallography Vol. A (2002)."]},"atom_sites_[]":{"_name":["_atom_sites_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _atom_sites_Cartn_transform_axes\n          'c along z, astar along x, b along y'\n\n    _atom_sites_Cartn_tran_matrix_11    58.39\n    _atom_sites_Cartn_tran_matrix_12     0.00\n    _atom_sites_Cartn_tran_matrix_13     0.00\n    _atom_sites_Cartn_tran_matrix_21     0.00\n    _atom_sites_Cartn_tran_matrix_22    86.70\n    _atom_sites_Cartn_tran_matrix_23     0.00\n    _atom_sites_Cartn_tran_matrix_31     0.00\n    _atom_sites_Cartn_tran_matrix_32     0.00\n    _atom_sites_Cartn_tran_matrix_33    46.27\n"],"_example_detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_definition":["              Data items in the ATOM_SITES category record details about\n               the crystallographic cell and cell transformations, which are\n               common to all atom sites."]},"atom_sites_cartn_tran_matrix_":{"_name":["_atom_sites_Cartn_tran_matrix_11","_atom_sites_Cartn_tran_matrix_12","_atom_sites_Cartn_tran_matrix_13","_atom_sites_Cartn_tran_matrix_21","_atom_sites_Cartn_tran_matrix_22","_atom_sites_Cartn_tran_matrix_23","_atom_sites_Cartn_tran_matrix_31","_atom_sites_Cartn_tran_matrix_32","_atom_sites_Cartn_tran_matrix_33"],"_category":["atom_sites"],"_type":["numb"],"_definition":["              Matrix elements used to transform fractional coordinates in\n               the ATOM_SITE category to Cartesian  coordinates. The axial\n               alignments of this transformation are described in\n               _atom_sites_Cartn_transform_axes. The 3 x 1 translation is\n               defined in _atom_sites_Cartn_tran_vector_.\n                 x'                   |11 12 13|      x                  | 1 |\n               ( y' ) Cartesian   =   |21 22 23|    ( y ) fractional  +  | 2 |\n                 z'                   |31 32 33|      z                  | 3 |"]},"atom_sites_cartn_tran_vector_":{"_name":["_atom_sites_Cartn_tran_vector_1","_atom_sites_Cartn_tran_vector_2","_atom_sites_Cartn_tran_vector_3"],"_category":["atom_sites"],"_type":["numb"],"_definition":["              Elements of a 3 x 1 translation vector used in the\n               transformation of fractional coordinates in the\n               ATOM_SITE category to Cartesian  coordinates. The axial\n               alignments of this transformation are described in\n               _atom_sites_Cartn_transform_axes.\n                 x'                   |11 12 13|      x                  | 1 |\n               ( y' ) Cartesian   =   |21 22 23|    ( y ) fractional  +  | 2 |\n                 z'                   |31 32 33|      z                  | 3 |"]},"atom_sites_cartn_transform_axes":{"_name":["_atom_sites_Cartn_transform_axes"],"_category":["atom_sites"],"_type":["char"],"_example":["a parallel to x; b in the plane of y and z"],"_definition":["              A description of the relative alignment of the crystal cell\n               axes to the  Cartesian orthogonal axes as applied in the\n               transformation matrix _atom_sites_Cartn_tran_matrix_."]},"atom_sites_fract_tran_matrix_":{"_name":["_atom_sites_fract_tran_matrix_11","_atom_sites_fract_tran_matrix_12","_atom_sites_fract_tran_matrix_13","_atom_sites_fract_tran_matrix_21","_atom_sites_fract_tran_matrix_22","_atom_sites_fract_tran_matrix_23","_atom_sites_fract_tran_matrix_31","_atom_sites_fract_tran_matrix_32","_atom_sites_fract_tran_matrix_33"],"_category":["atom_sites"],"_type":["numb"],"_definition":["              Matrix elements used to transform Cartesian coordinates in\n               the ATOM_SITE category to fractional coordinates. The axial\n               alignments of this transformation are described in\n               _atom_sites_Cartn_transform_axes. The 3 x 1 translation is\n               defined in _atom_sites_fract_tran_vector_.\n                 x'                   |11 12 13|      x                 | 1 |\n               ( y' ) fractional  =   |21 22 23|    ( y ) Cartesian  +  | 2 |\n                 z'                   |31 32 33|      z                 | 3 |"]},"atom_sites_fract_tran_vector_":{"_name":["_atom_sites_fract_tran_vector_1","_atom_sites_fract_tran_vector_2","_atom_sites_fract_tran_vector_3"],"_category":["atom_sites"],"_type":["numb"],"_definition":["              Elements of a 3 x 1 translation vector used in the\n               transformation of Cartesian coordinates in the\n               ATOM_SITE category to fractional  coordinates. The axial\n               alignments of this transformation are described in\n               _atom_sites_Cartn_transform_axes.\n                 x'                   |11 12 13|      x                 | 1 |\n               ( y' ) fractional  =   |21 22 23|    ( y ) Cartesian  +  | 2 |\n                 z'                   |31 32 33|      z                 | 3 |"]},"atom_sites_solution_primary":{"_name":["_atom_sites_solution_primary"],"_category":["atom_sites"],"_type":["char"],"_enumeration":["difmap","vecmap","heavy","direct","geom","disper","isomor","notdet","dual","iterative","other"],"_enumeration_detail":["difference Fourier map","real-space vector search","heavy-atom method","structure-invariant direct methods","inferred from neighbouring sites","anomalous-dispersion techniques","isomorphous structure methods","coordinates were not determined","dual-space method (Sheldrick et al., 2001)","                                    iterative algorithm, e.g. charge\n                                     flipping [Oszl\\'anyi, G. and S\\\"uto, A.\n                                     (2004). Acta Cryst. A60, 134-141]","a method not included elsewhere in this list"],"_definition":["              Codes which identify the methods used to locate the initial\n               atom sites. The *_primary code identifies how the first\n               atom sites were determined; the *_secondary code identifies\n               how the remaining non-hydrogen sites were located; and the\n               *_hydrogens code identifies how the hydrogen sites were located.\n\n               Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,\n                    Miller, R. and Us\\'on, I. (2001). Ab initio phasing.\n                    In International Tables for Crystallography,\n                    Vol. F. Crystallography of biological macromolecules,\n                    edited by M. G. Rossmann and E. Arnold, ch. 16.1.\n                    Dordrecht: Kluwer Academic Publishers."]},"atom_sites_solution_secondary":{"_name":["_atom_sites_solution_secondary"],"_category":["atom_sites"],"_type":["char"],"_enumeration":["difmap","vecmap","heavy","direct","geom","disper","isomor","notdet","dual","iterative","other"],"_enumeration_detail":["difference Fourier map","real-space vector search","heavy-atom method","structure-invariant direct methods","inferred from neighbouring sites","anomalous-dispersion techniques","isomorphous structure methods","coordinates were not determined","dual-space method (Sheldrick et al., 2001)","                                    iterative algorithm, e.g. charge\n                                     flipping [Oszl\\'anyi, G. and S\\\"uto, A.\n                                     (2004). Acta Cryst. A60, 134-141]","a method not included elsewhere in this list"],"_definition":["              Codes which identify the methods used to locate the initial\n               atom sites. The *_primary code identifies how the first\n               atom sites were determined; the *_secondary code identifies\n               how the remaining non-hydrogen sites were located; and the\n               *_hydrogens code identifies how the hydrogen sites were located.\n\n               Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,\n                    Miller, R. and Us\\'on, I. (2001). Ab initio phasing.\n                    In International Tables for Crystallography,\n                    Vol. F. Crystallography of biological macromolecules,\n                    edited by M. G. Rossmann and E. Arnold, ch. 16.1.\n                    Dordrecht: Kluwer Academic Publishers."]},"atom_sites_solution_hydrogens":{"_name":["_atom_sites_solution_hydrogens"],"_category":["atom_sites"],"_type":["char"],"_enumeration":["difmap","vecmap","heavy","direct","geom","disper","isomor","mixed","notdet","dual","iterative","other"],"_enumeration_detail":["difference Fourier map","real-space vector search","heavy-atom method","structure-invariant direct methods","inferred from neighbouring sites","anomalous-dispersion techniques","isomorphous structure methods","a mixture of \"geom\" and \"difmap\"","coordinates were not determined","dual-space method (Sheldrick et al., 2001)","                                    iterative algorithm, e.g. charge\n                                     flipping [Oszl\\'anyi, G. and S\\\"uto, A.\n                                     (2004). Acta Cryst. A60, 134-141]","a method not included elsewhere in this list"],"_definition":["              Codes which identify the methods used to locate the initial\n               atom sites. The *_primary code identifies how the first\n               atom sites were determined; the *_secondary code identifies\n               how the remaining non-hydrogen sites were located; and the\n               *_hydrogens code identifies how the hydrogen sites were located.\n\n               Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,\n                    Miller, R. and Us\\'on, I. (2001). Ab initio phasing.\n                    In International Tables for Crystallography,\n                    Vol. F. Crystallography of biological macromolecules,\n                    edited by M. G. Rossmann and E. Arnold, ch. 16.1.\n                    Dordrecht: Kluwer Academic Publishers."]},"atom_sites_special_details":{"_name":["_atom_sites_special_details"],"_category":["atom_sites"],"_type":["char"],"_definition":["              Additional information about the atomic coordinates not coded\n               elsewhere in the CIF."]},"atom_type_[]":{"_name":["_atom_type_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _atom_type_symbol\n    _atom_type_oxidation_number\n    _atom_type_number_in_cell\n    _atom_type_scat_dispersion_real\n    _atom_type_scat_dispersion_imag\n    _atom_type_scat_source\n      C 0 72  .017  .009  International_Tables_Vol_IV_Table_2.2B\n      H 0 100  0     0    International_Tables_Vol_IV_Table_2.2B\n      O 0 12  .047  .032  International_Tables_Vol_IV_Table_2.2B\n      N 0 4   .029  .018  International_Tables_Vol_IV_Table_2.2B"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the ATOM_TYPE category record details about\n               properties of the atoms that occupy the atom sites, such as the\n               atomic scattering factors."]},"atom_type_analytical_mass_%":{"_name":["_atom_type_analytical_mass_%"],"_category":["atom_type"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_enumeration_range":["0.0:100.0"],"_definition":["              Mass percentage of this atom type derived from chemical analysis."]},"atom_type_description":{"_name":["_atom_type_description"],"_category":["atom_type"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_example":["deuterium","0.34Fe+0.66Ni"],"_definition":["              A description of the atom(s) designated by this atom type. In\n               most cases, this will be the element name and oxidation state of\n               a single atom  species. For disordered or nonstoichiometric\n               structures it will describe a combination of atom species."]},"atom_type_number_in_cell":{"_name":["_atom_type_number_in_cell"],"_category":["atom_type"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_enumeration_range":["0:"],"_definition":["              Total number of atoms of this atom type in the unit cell."]},"atom_type_oxidation_number":{"_name":["_atom_type_oxidation_number"],"_category":["atom_type"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_enumeration_range":["-8:8"],"_enumeration_default":["0"],"_definition":["              Formal oxidation state of this atom type in the structure."]},"atom_type_radius_":{"_name":["_atom_type_radius_bond","_atom_type_radius_contact"],"_category":["atom_type"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_enumeration_range":["0.0:5.0"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The effective intra- and intermolecular bonding radii in\n               angstroms of this atom type."]},"atom_type_scat_cromer_mann_":{"_name":["_atom_type_scat_Cromer_Mann_a1","_atom_type_scat_Cromer_Mann_a2","_atom_type_scat_Cromer_Mann_a3","_atom_type_scat_Cromer_Mann_a4","_atom_type_scat_Cromer_Mann_b1","_atom_type_scat_Cromer_Mann_b2","_atom_type_scat_Cromer_Mann_b3","_atom_type_scat_Cromer_Mann_b4","_atom_type_scat_Cromer_Mann_c"],"_category":["atom_type"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_definition":["              The Cromer-Mann scattering-factor coefficients used to calculate\n               the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                     Vol. IV, Table 2.2B\n               or   International Tables for Crystallography (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5"]},"atom_type_scat_dispersion_":{"_name":["_atom_type_scat_dispersion_imag","_atom_type_scat_dispersion_real"],"_category":["atom_type"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_enumeration_default":["0.0"],"_definition":["              The imaginary and real components of the anomalous-dispersion\n               scattering factor, f'' and f', in electrons for this atom type\n               and the radiation given in _diffrn_radiation_wavelength."]},"atom_type_scat_dispersion_source":{"_name":["_atom_type_scat_dispersion_source"],"_category":["atom_type"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_example":["International Tables Vol. IV Table 2.3.1"],"_definition":["              Reference to source of real and imaginary dispersion\n               corrections for scattering factors used for this atom type."]},"atom_type_scat_length_neutron":{"_name":["_atom_type_scat_length_neutron"],"_category":["atom_type"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_enumeration_default":["0.0"],"_units":["fm"],"_units_detail":["femtometres"],"_definition":["              The bound coherent scattering length in femtometres for the\n               atom type at the isotopic composition used for the diffraction\n               experiment."]},"atom_type_scat_source":{"_name":["_atom_type_scat_source"],"_category":["atom_type"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_example":["International Tables Vol. IV Table 2.4.6B"],"_definition":["              Reference to source of scattering factors or scattering lengths\n               used for this atom type."]},"atom_type_scat_versus_stol_list":{"_name":["_atom_type_scat_versus_stol_list"],"_category":["atom_type"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_type_symbol"],"_definition":["              A table of scattering factors as a function of sin theta over\n               lambda. This table should be well commented to indicate the\n               items present. Regularly formatted lists are strongly\n               recommended."]},"atom_type_symbol":{"_name":["_atom_type_symbol"],"_category":["atom_type"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_atom_site_type_symbol"],"_example":["C","Cu2+","H(SDS)","dummy","FeNi"],"_definition":["              The code used to identify the atom species (singular or plural)\n               representing this atom type. Normally this code is the element\n               symbol. The code may be composed of any character except an\n               underscore with the additional proviso that digits designate an\n               oxidation state and must be followed by a + or - character."]},"audit_[]":{"_name":["_audit_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _audit_block_code                  TOZ_1991-03-20\n    _audit_block_doi                   10.1107/S0108270191009630\n\n    _audit_creation_date               1991-03-20\n    _audit_creation_method   from_xtal_archive_file_using_CIFIO\n    _audit_update_record\n    ; 1991-04-09     text and data added by Tony Willis.\n      1991-04-15     rec'd by co-editor as manuscript HL0007.\n      1991-04-17     adjustments based on first referee report.\n      1991-04-18     adjustments based on second referee report.\n    ;"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the AUDIT category record details about the\n               creation and subsequent updating of the data block."]},"audit_block_code":{"_name":["_audit_block_code"],"_category":["audit"],"_type":["char"],"_example":["TOZ_1991-03-20"],"_definition":["              A code intended to identify uniquely the current data block."]},"audit_block_doi":{"_name":["_audit_block_doi"],"_category":["audit"],"_type":["char"],"_example":["10.5517/CC6V9DQ"],"_definition":["              The digital object identifier (DOI) registered to identify\n               the data set publication represented by the current\n               datablock. This can be used as a unique identifier for\n               the datablock so long as the code used is a valid DOI\n               (i.e. begins with a valid publisher prefix assigned by a\n               Registration Agency and a suffix guaranteed to be unique\n               by the publisher) and has had its metadata deposited\n               with a DOI Registration Agency.\n\n               A DOI is a unique character string identifying any\n               object of intellectual property. It provides a\n               persistent identifier for an object on a digital network\n               and permits the association of related current data in a\n               structured extensible way. A DOI is an implementation\n               of the Internet concepts of Uniform Resource Name and\n               Universal Resource Locator managed according to the\n               specifications of the International DOI Foundation (see\n               http://www.doi.org)."]},"audit_creation_date":{"_name":["_audit_creation_date"],"_category":["audit"],"_type":["char"],"_example":["1990-07-12"],"_definition":["              The date that the data block was created. The date format\n               is yyyy-mm-dd."]},"audit_creation_method":{"_name":["_audit_creation_method"],"_category":["audit"],"_type":["char"],"_example":["spawned by the program QBEE"],"_definition":["              A description of how data were entered into the data block."]},"audit_update_record":{"_name":["_audit_update_record"],"_category":["audit"],"_type":["char"],"_example":["1990-07-15   Updated by the Co-editor"],"_definition":["              A record of any changes to the data block. The update format\n               is a date (yyyy-mm-dd) followed by a description of the\n               changes. The latest update entry is added to the bottom of\n               this record."]},"audit_author_[]":{"_name":["_audit_author_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _audit_author_name\n    _audit_author_address\n        'Fitzgerald, Paula M. D.'\n    ;  Department of Biophysical Chemistry\n       Merck Research Laboratories\n       PO Box 2000, Ry80M203\n       Rahway\n       New Jersey 07065\n       USA\n    ;\n        'Van Middlesworth, J. F.'\n    ;  Department of Biophysical Chemistry\n       Merck Research Laboratories\n       PO Box 2000, Ry80M203\n       Rahway\n       New Jersey 07065\n       USA\n    ;"],"_example_detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_definition":["              Data items in the AUDIT_AUTHOR category record details about\n               the author(s) of the data block."]},"audit_author_address":{"_name":["_audit_author_address"],"_category":["audit_author"],"_type":["char"],"_list":["yes"],"_list_reference":["_audit_author_name"],"_example":["                       Department\n                        Institute\n                        Street\n                        City and postcode\n                        COUNTRY"],"_definition":["              The address of an author of this data block. If there are\n               multiple authors, _audit_author_address is looped with\n               _audit_author_name."]},"audit_author_name":{"_name":["_audit_author_name"],"_category":["audit_author"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_example":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A.","M\\\"uller, H.A.","Ross II, C.R."],"_definition":["              The name of an author of this data block. If there are multiple\n               authors, _audit_author_name is looped with _audit_author_address.\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."]},"audit_conform_[]":{"_name":["_audit_conform_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _audit_conform_dict_name         cif_core.dic\n    _audit_conform_dict_version      2.4\n    _audit_conform_dict_location\n          ftp://ftp.iucr.org/pub/cif_core.2.4.dic"],"_example_detail":["\n    Example 1 - any file conforming to the current CIF core dictionary."],"_definition":["              Data items in the AUDIT_CONFORM category describe the\n               dictionary versions against which the data names appearing in\n               the current data block are conformant."]},"audit_conform_dict_location":{"_name":["_audit_conform_dict_location"],"_category":["audit_conform"],"_type":["char"],"_list":["both"],"_list_reference":["_audit_conform_dict_name"],"_definition":["              A file name or uniform resource locator (URL) for the\n               dictionary to which the current data block conforms."]},"audit_conform_dict_name":{"_name":["_audit_conform_dict_name"],"_category":["audit_conform"],"_type":["char"],"_list":["both"],"_list_mandatory":["yes"],"_definition":["              The string identifying the highest-level dictionary defining\n               data names used in this file."]},"audit_conform_dict_version":{"_name":["_audit_conform_dict_version"],"_category":["audit_conform"],"_type":["char"],"_list":["both"],"_list_reference":["_audit_conform_dict_name"],"_definition":["              The version number of the dictionary to which the\n               current data block conforms."]},"audit_contact_author_[]":{"_name":["_audit_contact_author_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _audit_contact_author_name\n    _audit_contact_author_address\n    _audit_contact_author_email\n    _audit_contact_author_fax\n    _audit_contact_author_phone\n        'Fitzgerald, Paula M. D.'\n    ;  Department of Biophysical Chemistry\n       Merck Research Laboratories\n       PO Box 2000, Ry80M203\n       Rahway\n       New Jersey 07065\n       USA\n    ;\n        'paula_fitzgerald@merck.com'\n        '1(908)5945510'\n        '1(908)5945510'"],"_example_detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_definition":["              Data items in the AUDIT_CONTACT_AUTHOR category record details\n               about the name and address of the author to be contacted\n               concerning the contents of this data block."]},"audit_contact_author_address":{"_name":["_audit_contact_author_address"],"_category":["audit_contact_author"],"_type":["char"],"_example":["                       Department\n                        Institute\n                        Street\n                        City and postcode\n                        COUNTRY"],"_definition":["              The mailing address of the author of the data block to whom\n               correspondence should be addressed."]},"audit_contact_author_email":{"_name":["_audit_contact_author_email"],"_category":["audit_contact_author"],"_type":["char"],"_example":["name@host.domain.country","bm@iucr.org"],"_definition":["              The electronic mail address of the author of the data block\n               to whom correspondence should be addressed, in a form\n               recognizable to international networks. The format of e-mail\n               addresses is given in Section 3.4, Address Specification, of\n               Internet Message Format, RFC 2822, P. Resnick (Editor),\n               Network Standards Group, April 2001."]},"audit_contact_author_fax":{"_name":["_audit_contact_author_fax"],"_category":["audit_contact_author"],"_type":["char"],"_example":["12(34)9477334","12()349477334"],"_definition":["              The facsimile telephone number of the author of the data\n               block to whom correspondence should be addressed.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number with no spaces."]},"audit_contact_author_name":{"_name":["_audit_contact_author_name"],"_category":["audit_contact_author"],"_type":["char"],"_example":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A.","M\\\"uller, H.A.","Ross II, C.R."],"_definition":["              The name of the author of the data block to whom correspondence\n               should be addressed.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."]},"audit_contact_author_phone":{"_name":["_audit_contact_author_phone"],"_category":["audit_contact_author"],"_type":["char"],"_example":["12(34)9477330","12()349477330","12(34)9477330x5543"],"_definition":["              The telephone number of the author of the data block to whom\n               correspondence should be addressed.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number and any extension number prefixed by 'x',\n               with no spaces."]},"audit_link_[]":{"_name":["_audit_link_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _audit_link_block_code\n    _audit_link_block_description\n       .         'discursive text of paper with two structures'\n       morA_(1)  'structure 1 of 2'\n       morA_(2)  'structure 2 of 2'","\n    loop_\n    _audit_link_block_code\n    _audit_link_block_description\n      .       'publication details'\n      KSE_COM 'experimental data common to ref./mod. structures'\n      KSE_REF 'reference structure'\n      KSE_MOD 'modulated structure'"],"_example_detail":["\n    Example 1 - multiple structure paper, as illustrated\n                in A Guide to CIF for Authors (1995). IUCr: Chester.","\n    Example 2 - example file for the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."],"_definition":["              Data items in the AUDIT_LINK category record details about the\n               relationships between data blocks in the current CIF."]},"audit_link_block_code":{"_name":["_audit_link_block_code"],"_category":["audit_link"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              The value of _audit_block_code associated with a data block\n               in the current file related to the current data block. The\n               special value '.' may be used to refer to the current data\n               block for completeness."]},"audit_link_block_description":{"_name":["_audit_link_block_description"],"_category":["audit_link"],"_type":["char"],"_list":["yes"],"_list_reference":["_audit_link_block_code"],"_definition":["              A textual description of the relationship of the referenced\n               data block to the current one."]},"cell_[]":{"_name":["_cell_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _cell_length_a                     5.959(1)\n    _cell_length_b                     14.956(1)\n    _cell_length_c                     19.737(3)\n    _cell_angle_alpha                  90\n    _cell_angle_beta                   90\n    _cell_angle_gamma                  90\n    _cell_volume                       1759.0(3)\n\n    _cell_measurement_temperature      293\n    _cell_measurement_reflns_used      25\n    _cell_measurement_theta_min        25\n    _cell_measurement_theta_max        31"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the CELL category record details about the\n               crystallographic cell parameters and their measurement."]},"cell_angle_":{"_name":["_cell_angle_alpha","_cell_angle_beta","_cell_angle_gamma"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:180.0"],"_enumeration_default":["90.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              Unit-cell angles of the reported structure in degrees.\n               The values of _refln_index_h, *_k, *_l must correspond to the\n               cell defined by these values and _cell_length_a, *_b and *_c.\n               The values of _diffrn_refln_index_h, *_k, *_l may not correspond\n               to these values if a cell transformation took place following\n               the measurement of the diffraction intensities. See also\n               _diffrn_reflns_transf_matrix_."]},"cell_formula_units_z":{"_name":["_cell_formula_units_Z"],"_category":["cell"],"_type":["numb"],"_enumeration_range":["1:"],"_definition":["              The number of the formula units in the unit cell as specified\n               by _chemical_formula_structural, _chemical_formula_moiety or\n               _chemical_formula_sum."]},"cell_length_":{"_name":["_cell_length_a","_cell_length_b","_cell_length_c"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              Unit-cell lengths in angstroms corresponding to the structure\n               reported. The values of _refln_index_h, *_k, *_l must\n               correspond to the cell defined by these values and _cell_angle_\n               values. The values of _diffrn_refln_index_h, *_k, *_l may not\n               correspond to these values if a cell transformation took place\n               following the measurement of the diffraction intensities. See\n               also _diffrn_reflns_transf_matrix_."]},"cell_measurement_pressure":{"_name":["_cell_measurement_pressure"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["kPa"],"_units_detail":["kilopascals"],"_definition":["              The pressure in kilopascals at which the unit-cell parameters\n               were measured (not the pressure at which the sample was\n               synthesized)."]},"cell_measurement_radiation":{"_name":["_cell_measurement_radiation"],"_category":["cell"],"_type":["char"],"_example":["neutron","Cu K\\a","synchrotron"],"_definition":["              Description of the radiation used to measure the unit-cell data.\n               See also  _cell_measurement_wavelength."]},"cell_measurement_reflns_used":{"_name":["_cell_measurement_reflns_used"],"_category":["cell"],"_type":["numb"],"_definition":["              The total number of reflections used to determine the unit cell.\n               These reflections may be specified as _cell_measurement_refln_\n               data items."]},"cell_measurement_temperature":{"_name":["_cell_measurement_temperature"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_definition":["              The temperature in kelvins at which the unit-cell parameters\n               were measured (not the temperature of synthesis)."]},"cell_measurement_theta_":{"_name":["_cell_measurement_theta_max","_cell_measurement_theta_min"],"_category":["cell"],"_type":["numb"],"_enumeration_range":["0.0:90.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              The maximum and minimum theta angles of reflections\n               used to measure the unit cell in degrees."]},"cell_measurement_wavelength":{"_name":["_cell_measurement_wavelength"],"_category":["cell"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The wavelength in angstroms of the radiation used to measure\n               the unit cell. If this is not specified, the wavelength is\n               assumed to be the same as that given in\n               _diffrn_radiation_wavelength."]},"cell_reciprocal_angle_":{"_name":["_cell_reciprocal_angle_alpha","_cell_reciprocal_angle_beta","_cell_reciprocal_angle_gamma"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:180.0"],"_enumeration_default":["90.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              The angles defining the reciprocal cell in degrees. These\n               are related to those in the real cell by:\n\n               cos(recip-alpha)\n                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]\n\n               cos(recip-beta)\n                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]\n\n               cos(recip-gamma)\n                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."]},"cell_reciprocal_length_":{"_name":["_cell_reciprocal_length_a","_cell_reciprocal_length_b","_cell_reciprocal_length_c"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["A^-1^"],"_units_detail":["reciprocal angstroms"],"_definition":["              The reciprocal-cell lengths in inverse angstroms.  These are\n               related to the real cell by:\n\n               recip-a = b*c*sin(alpha)/V\n\n               recip-b = c*a*sin(beta)/V\n\n               recip-c = a*b*sin(gamma)/V\n\n               where V is the cell volume.\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."]},"cell_special_details":{"_name":["_cell_special_details"],"_category":["cell"],"_type":["char"],"_example":["pseudo-orthorhombic","standard setting from 45 deg rotation around c"],"_definition":["              A description of special aspects of the cell choice, noting\n               possible alternative settings."]},"cell_volume":{"_name":["_cell_volume"],"_category":["cell"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["A^3^"],"_units_detail":["cubic angstroms"],"_definition":["              Cell volume V in angstroms cubed.\n\n               V = a b c [1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma)\n                           + 2 cos(alpha) cos(beta) cos(gamma) ] ^1/2^\n\n               a     = _cell_length_a\n               b     = _cell_length_b\n               c     = _cell_length_c\n               alpha = _cell_angle_alpha\n               beta  = _cell_angle_beta\n               gamma = _cell_angle_gamma"]},"cell_measurement_refln_[]":{"_name":["_cell_measurement_refln_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n     _cell_measurement_refln_index_h\n     _cell_measurement_refln_index_k\n     _cell_measurement_refln_index_l\n     _cell_measurement_refln_theta\n       -2    4    1          8.67\n        0    3    2          9.45\n        3    0    2          9.46\n       -3    4    1          8.93\n       -2    1   -2          7.53\n       10    0    0         23.77\n        0   10    0         23.78\n       -5    4    1         11.14\n      # - - - - data truncated for brevity - - - -"],"_example_detail":["\n    Example 1 - extracted from the CAD-4 listing for Rb~2~S~2~O~6~ at room\n                temperature (unpublished)."],"_definition":["              Data items in the CELL_MEASUREMENT_REFLN category record\n               details about the reflections used in the determination of the\n               crystallographic cell parameters.\n\n               The _cell_measurement_refln_ data items would in general be used\n               only for diffractometer measurements."]},"cell_measurement_refln_index_":{"_name":["_cell_measurement_refln_index_h","_cell_measurement_refln_index_k","_cell_measurement_refln_index_l"],"_category":["cell_measurement_refln"],"_type":["numb"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              Miller indices of a reflection used for measurement of\n               the unit cell."]},"cell_measurement_refln_theta":{"_name":["_cell_measurement_refln_theta"],"_category":["cell_measurement_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_cell_measurement_refln_index_"],"_enumeration_range":["0.0:90.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              Theta angle in degrees for the reflection used for\n               measurement of the unit cell with the indices\n               _cell_measurement_refln_index_."]},"chemical_[]":{"_name":["_chemical_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _chemical_name_systematic\n      trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)"],"_example_detail":["\n    Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan\n                [Acta Cryst. (1996), C52, 765-767]."],"_definition":["              Data items in the CHEMICAL category record details about the\n               composition and chemical properties of the compound. The\n               formula data items must agree with those that specify the\n               density, unit-cell and Z values."]},"chemical_absolute_configuration":{"_name":["_chemical_absolute_configuration"],"_category":["chemical"],"_type":["char"],"_enumeration":["rm","ad","rmad","syn","unk",false],"_enumeration_detail":["                                        Absolute configuration established by\n                                         the structure determination of a\n                                         compound containing a chiral reference\n                                         molecule of known absolute\n                                         configuration.","                                        Absolute configuration established by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal.","                                        Absolute configuration established by\n                                         the structure determination of a\n                                         compound containing a chiral reference\n                                         molecule of known absolute\n                                         configuration and confirmed by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal.","                                        Absolute configuration has not been\n                                         established by anomalous-dispersion\n                                         effects in diffraction measurements on\n                                         the crystal. The enantiomer has been\n                                         assigned by reference to an unchanging\n                                         chiral centre in the synthetic\n                                         procedure.","                                        Absolute configuration is unknown,\n                                         there being no firm chemical evidence\n                                         for its assignment to hand and it\n                                         having not been established by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal. An arbitrary choice of\n                                         enantiomer has been made.","Inapplicable."],"_definition":["              Necessary conditions for the assignment of\n               _chemical_absolute_configuration are given by H. D. Flack and\n               G. Bernardinelli (1999, 2000).\n\n               Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55,\n                       908-915. (http://www.iucr.org/paper?sh0129)\n                    Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst.\n                       33, 1143-1148. (http://www.iucr.org/paper?ks0021)"]},"chemical_compound_source":{"_name":["_chemical_compound_source"],"_category":["chemical"],"_type":["char"],"_example":["From Norilsk (USSR)","Extracted from the bark of Cinchona Naturalis"],"_definition":["              Description of the source of the compound under study, or of the\n               parent  molecule if a simple derivative is studied. This includes\n               the place of  discovery for minerals or the actual source of a\n               natural product."]},"chemical_enantioexcess_bulk":{"_name":["_chemical_enantioexcess_bulk"],"_category":["chemical"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:1.0"],"_units":[false],"_units_detail":["dimensionless"],"_definition":["              The enantioexcess of the bulk material from which the\n               crystals were grown. A value of 0.0 indicates the\n               racemate. A value of 1.0 indicates that the compound\n               is enantiomerically pure.\n\n               Enantioexcess is defined in the IUPAC Recommendations\n               (Moss et al., 1996). The composition of the crystal\n               and bulk must be the same.\n\n               Ref: Moss G. P. et al. (1996). Basic Terminology of\n                    Stereochemistry. Pure Appl. Chem., 68, 2193-2222.\n                    http://www.chem.qmul.ac.uk/iupac/stereo/index.html"]},"chemical_enantioexcess_bulk_technique":{"_name":["_chemical_enantioexcess_bulk_technique"],"_category":["chemical"],"_type":["char"],"_enumeration":["OA","CD","EC","other"],"_enumeration_detail":["                                     Enantioexcess determined by\n                                      measurement of the specific rotation\n                                      of the optical activity of the bulk\n                                      compound in solution.","                                     Enantioexcess determined by\n                                      measurement of the visible/near UV\n                                      circular dichroism spectrum of the\n                                      bulk compound in solution.","                                     Enantioexcess determined by\n                                      enantioselective chromatography of\n                                      the bulk compound in solution.","                                     Enantioexcess determined by\n                                      a technique not included elsewhere\n                                      in this list."],"_definition":["              The experimental technique used to determine the\n               enantioexcess of the bulk compound."]},"chemical_enantioexcess_crystal":{"_name":["_chemical_enantioexcess_crystal"],"_category":["chemical"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:1.0"],"_units":[false],"_units_detail":["dimensionless"],"_definition":["              The enantioexcess of the crystal used for the diffraction\n               study. A value of 0.0 indicates the racemate. A value of\n               1.0 indicates that the crystal is enantiomerically pure.\n\n               Enantioexcess is defined in the IUPAC Recommendations\n               (Moss et al., 1996).\n\n               Ref: Moss G. P. et al. (1996). Basic Terminology of\n                    Stereochemistry. Pure Appl. Chem., 68, 2193-2222.\n                    http://www.chem.qmul.ac.uk/iupac/stereo/index.html"]},"chemical_enantioexcess_crystal_technique":{"_name":["_chemical_enantioexcess_crystal_technique"],"_category":["chemical"],"_type":["char"],"_enumeration":["CD","EC","other"],"_enumeration_detail":["                                     Enantioexcess determined by\n                                      measurement of the visible/near UV\n                                      circular dichroism spectrum of the\n                                      crystal taken into solution.","                                     Enantioexcess determined by\n                                      enantioselective chromatography of\n                                      the crystal taken into solution.","                                     Enantioexcess determined by\n                                      a technique not included elsewhere\n                                      in this list."],"_definition":["              The experimental technique used to determine the\n               enantioexcess of the crystal."]},"chemical_identifier_inchi":{"_name":["_chemical_identifier_inchi"],"_category":["chemical"],"_type":["char"],"_example":["InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H"],"_example_detail":["naphthalene"],"_definition":["              The IUPAC International Chemical Identifier (InChI) is\n               a textual identifier  for chemical substances, designed\n               to provide a standard and human-readable way to\n               encode molecular information and to facilitate the\n               search for such information in databases and on the\n               web.\n\n               Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14.\n                    http://www.iupac.org/inchi/"]},"chemical_identifier_inchi_key":{"_name":["_chemical_identifier_inchi_key"],"_category":["chemical"],"_type":["char"],"_example":["InChIKey=OROGSEYTTFOCAN-DNJOTXNNBG"],"_example_detail":["codeine"],"_definition":["              The InChIKey is a compact hashed version of the full InChI\n               (IUPAC International Chemical Identifier), designed to allow\n               for easy web searches of chemical compounds. See\n               http://www.iupac.org/inchi/"]},"chemical_identifier_inchi_version":{"_name":["_chemical_identifier_inchi_version"],"_category":["chemical"],"_type":["char"],"_example":["1.03"],"_definition":["              The version number of the InChI standard to which the\n               associated chemical identifier string applies."]},"chemical_melting_point":{"_name":["_chemical_melting_point"],"_category":["chemical"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_definition":["              The temperature in kelvins at which the crystalline solid changes\n               to a liquid."]},"chemical_melting_point_":{"_name":["_chemical_melting_point_gt","_chemical_melting_point_lt"],"_category":["chemical"],"_type":["numb"],"_related_item":["_chemical_melting_point"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_definition":["              A temperature in kelvins below which (*_lt) or above\n               which (*_gt) the melting point (the temperature at which the\n               crystalline solid changes to a liquid) lies. These items allow a\n               range of temperatures to be given.\n\n               _chemical_melting_point should always be used in preference\n               to these items whenever possible."]},"chemical_name_common":{"_name":["_chemical_name_common"],"_category":["chemical"],"_type":["char"],"_example":["1-bromoestradiol"],"_definition":["              Trivial name by which the compound is commonly known."]},"chemical_name_mineral":{"_name":["_chemical_name_mineral"],"_category":["chemical"],"_type":["char"],"_example":["chalcopyrite"],"_definition":["              Mineral name accepted by the International Mineralogical\n               Association. Use only for natural minerals. See also\n               _chemical_compound_source."]},"chemical_name_structure_type":{"_name":["_chemical_name_structure_type"],"_category":["chemical"],"_type":["char"],"_example":["perovskite","sphalerite","A15"],"_definition":["              Commonly used structure-type name. Usually only applied to\n               minerals or inorganic compounds."]},"chemical_name_systematic":{"_name":["_chemical_name_systematic"],"_category":["chemical"],"_type":["char"],"_example":["1-bromoestra-1,3,5(10)-triene-3,17\\b-diol"],"_definition":["              IUPAC or Chemical Abstracts full name of the compound."]},"chemical_optical_rotation":{"_name":["_chemical_optical_rotation"],"_category":["chemical"],"_type":["char"],"_example":["[\\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)"],"_definition":["              The optical rotation in solution of the compound is\n               specified in the following format:\n                    '[\\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'\n               where:\n                 TEMP is the temperature of the measurement in degrees\n                      Celsius,\n                 WAVE is an indication of the wavelength of the light\n                      used for the measurement,\n                 CONC is the concentration of the solution given as the\n                      mass of the substance in g per 100 ml of solution,\n                 SORT is the signed value (preceded by a + or a - sign)\n                      of 100.\\a/(l.c), where \\a is the signed optical\n                      rotation in degrees measured in a cell of length l in\n                      dm and c is the value of CONC as defined above, and\n                 SOLV is the chemical formula of the solvent."]},"chemical_properties_biological":{"_name":["_chemical_properties_biological"],"_category":["chemical"],"_type":["char"],"_example":["              diverse biological activities including use as a\n               laxative and strong antibacterial activity against\n               S. aureus and weak activity against\n               cyclooxygenase-1 (COX-1)","              antibiotic activity against Bacillus subtilis\n               (ATCC 6051) but no significant activity against\n               Candida albicans (ATCC 14053), Aspergillus flavus\n               (NRRL 6541) and Fusarium verticillioides (NRRL\n               25457)","              weakly potent lipoxygenase nonredox inhibitor","              no influenza A virus sialidase inhibitory and\n               plaque reduction activities","              low toxicity against Drosophila melanogaster"],"_definition":["              A free-text description of the biological properties of the\n               material."]},"chemical_properties_physical":{"_name":["_chemical_properties_physical"],"_category":["chemical"],"_type":["char"],"_example":["air-sensitive","moisture-sensitive","hygroscopic","deliquescent","oxygen-sensitive","photo-sensitive","pyrophoric","semiconductor","ferromagnetic at low temperature","paramagnetic and thermochromic"],"_definition":["              A free-text description of the physical properties of the\n               material."]},"chemical_temperature_decomposition":{"_name":["_chemical_temperature_decomposition"],"_category":["chemical"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_example":["350"],"_definition":["              The temperature in kelvins at which the solid decomposes."]},"chemical_temperature_decomposition_":{"_name":["_chemical_temperature_decomposition_gt","_chemical_temperature_decomposition_lt"],"_category":["chemical"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_related_item":["_chemical_temperature_decomposition"],"_related_function":["alternate"],"_example":["350"],"_definition":["              A temperature in kelvins below which (*_lt) or above which\n               (*_gt) the solid is known to decompose. These items allow\n               a range of temperatures to be given.\n\n               _chemical_temperature_decomposition should always be used in\n               preference to these items whenever possible."]},"chemical_temperature_sublimation":{"_name":["_chemical_temperature_sublimation"],"_category":["chemical"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_example":["350"],"_definition":["              The temperature in kelvins at which the solid sublimes."]},"chemical_temperature_sublimation_":{"_name":["_chemical_temperature_sublimation_gt","_chemical_temperature_sublimation_lt"],"_category":["chemical"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_related_item":["_chemical_temperature_sublimation"],"_related_function":["alternate"],"_example":["350"],"_definition":["             A temperature in kelvins below which (*_lt) or above which\n              (*_gt) the solid is known to sublime. These items allow a\n              range of temperatures to be given.\n\n              _chemical_temperature_sublimation should always be used in\n              preference to these items whenever possible."]},"chemical_conn_atom_[]":{"_name":["_chemical_conn_atom_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _chemical_conn_atom_number\n    _chemical_conn_atom_type_symbol\n    _chemical_conn_atom_display_x\n    _chemical_conn_atom_display_y\n    _chemical_conn_atom_NCA\n    _chemical_conn_atom_NH\n        1   S    .39  .81   1   0\n        2   S    .39  .96   2   0\n        3   N    .14  .88   3   0\n        4   C    .33  .88   3   0\n        5   C    .11  .96   2   2\n        6   C    .03  .96   2   2\n        7   C    .03  .80   2   2\n        8   C    .11  .80   2   2\n        9   S    .54  .81   1   0\n        10  S    .54  .96   2   0\n        11  N    .80  .88   3   0\n        12  C    .60  .88   3   0\n        13  C    .84  .96   2   2\n        14  C    .91  .96   2   2\n        15  C    .91  .80   2   2\n        16  C    .84  .80   2   2"],"_example_detail":["\n    Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &\n                bin Shawkataly [Acta Cryst. (1996), C52, 951-953]."],"_definition":["              Data items in the _chemical_conn_atom_ and _chemical_conn_bond_\n               categories record details about the two-dimensional (2D)\n               chemical structure of the molecular species. They allow a 2D\n               chemical diagram to be reconstructed for use in a publication or\n               in a database search for structural and substructural\n               relationships.\n\n               The _chemical_conn_atom_ data items provide information about\n               the chemical properties of the atoms in the structure. In cases\n               where crystallographic and molecular symmetry elements coincide,\n               they must also contain symmetry-generated atoms, so that the\n               _chemical_conn_atom_ and _chemical_conn_bond_ data items will\n               always describe a complete chemical entity."]},"chemical_conn_atom_charge":{"_name":["_chemical_conn_atom_charge"],"_category":["chemical_conn_atom"],"_type":["numb"],"_list":["yes"],"_list_reference":["_chemical_conn_atom_type_symbol"],"_enumeration_range":["-6:6"],"_enumeration_default":["0"],"_example":["1","-1"],"_example_detail":["for an ammonium nitrogen","for a chloride ion"],"_definition":["               The net integer charge assigned to this atom. This is the\n               formal charge assignment normally found in chemical diagrams."]},"chemical_conn_atom_display_":{"_name":["_chemical_conn_atom_display_x","_chemical_conn_atom_display_y"],"_category":["chemical_conn_atom"],"_type":["numb"],"_list":["yes"],"_list_reference":["_chemical_conn_atom_type_symbol"],"_enumeration_range":["0.0:1.0"],"_definition":["              The 2D Cartesian coordinates (x,y) of the position of this atom\n               in a recognizable chemical diagram. The coordinate origin is at\n               the lower left corner, the x axis is horizontal and the y axis is\n               vertical. The coordinates must lie in the range 0.0 to 1.0. These\n               coordinates can be obtained from projections of a suitable\n               uncluttered view of the molecular structure."]},"chemical_conn_atom_nca":{"_name":["_chemical_conn_atom_NCA"],"_category":["chemical_conn_atom"],"_type":["numb"],"_list":["yes"],"_list_reference":["_chemical_conn_atom_type_symbol"],"_enumeration_range":["0:"],"_definition":["              The number of connected atoms excluding terminal hydrogen atoms."]},"chemical_conn_atom_nh":{"_name":["_chemical_conn_atom_NH"],"_category":["chemical_conn_atom"],"_type":["numb"],"_list":["yes"],"_list_reference":["_chemical_conn_atom_type_symbol"],"_enumeration_range":["0:"],"_definition":["              The total number of hydrogen atoms attached to this atom,\n               regardless of whether they are included in the refinement or\n               the _atom_site_ list. This number will be the same as\n               _atom_site_attached_hydrogens only if none of the hydrogen\n               atoms appear in the _atom_site_ list."]},"chemical_conn_atom_number":{"_name":["_chemical_conn_atom_number"],"_category":["chemical_conn_atom"],"_type":["numb"],"_list":["yes"],"_list_link_child":["_atom_site_chemical_conn_number","_chemical_conn_bond_atom_1","_chemical_conn_bond_atom_2"],"_list_reference":["_chemical_conn_atom_type_symbol"],"_enumeration_range":["1:"],"_definition":["              The chemical sequence number to be associated with this atom."]},"chemical_conn_atom_type_symbol":{"_name":["_chemical_conn_atom_type_symbol"],"_category":["chemical_conn_atom"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              A code identifying the atom type. This code must match an\n               _atom_type_symbol code in the _atom_type_ list or be a\n               recognizable element symbol."]},"chemical_conn_bond_[]":{"_name":["_chemical_conn_bond_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _chemical_conn_bond_atom_1\n    _chemical_conn_bond_atom_2\n    _chemical_conn_bond_type\n       4     1     doub     4     3     sing\n       4     2     sing     5     3     sing\n       6     5     sing     7     6     sing\n       8     7     sing     8     3     sing\n       10    2     sing     12    9     doub\n       12    11    sing     12    10    sing\n       13    11    sing     14    13    sing\n       15    14    sing     16    15    sing\n       16    11    sing     17    5     sing\n       18    5     sing     19    6     sing\n       20    6     sing     21    7     sing\n       22    7     sing     23    8     sing\n       24    8     sing     25    13    sing\n       26    13    sing     27    14    sing\n       28    14    sing     29    15    sing\n       30    15    sing     31    16    sing\n       32    16    sing"],"_example_detail":["\n    Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &\n                bin Shawkataly [Acta Cryst. (1996), C52, 951-953]."],"_definition":["              Data items in the _chemical_conn_atom_ and _chemical_conn_bond_\n               categories record details about the two-dimensional (2D)\n               chemical structure of the molecular species. They allow a 2D\n               chemical diagram to be reconstructed for use in a publication\n               or in a database search for structural and substructural\n               relationships.\n\n               The _chemical_conn_bond_ data items specify the connections\n               between the atoms in the _chemical_conn_atom_ list and the nature\n               of the chemical bond between these atoms."]},"chemical_conn_bond_atom_":{"_name":["_chemical_conn_bond_atom_1","_chemical_conn_bond_atom_2"],"_category":["chemical_conn_bond"],"_type":["numb"],"_list":["yes"],"_list_link_parent":["_chemical_conn_atom_number"],"_enumeration_range":["1:"],"_definition":["              Atom numbers which must match with chemical sequence numbers\n               specified as _chemical_conn_atom_number values. These link the\n               bond connection to the chemical numbering and atom sites."]},"chemical_conn_bond_type":{"_name":["_chemical_conn_bond_type"],"_category":["chemical_conn_bond"],"_type":["char"],"_list":["yes"],"_list_reference":["_chemical_conn_bond_atom_"],"_enumeration":["sing","doub","trip","quad","arom","poly","delo","pi"],"_enumeration_detail":["single bond","double bond","triple bond","quadruple bond","aromatic bond","polymeric bond","delocalized double bond","pi bond"],"_enumeration_default":["sing"],"_definition":["              The chemical bond type associated with the connection between\n               the two sites _chemical_conn_bond_atom_1 and *_2."]},"chemical_formula_[]":{"_name":["_chemical_formula_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _chemical_formula_moiety            'C18 H25 N O3'\n    _chemical_formula_sum               'C18 H25 N O3'\n    _chemical_formula_weight            303.40","\n    _chemical_formula_iupac      '[Mo (C O)4 (C18 H33 P)2]'\n    _chemical_formula_moiety     'C40 H66 Mo O4 P2'\n    _chemical_formula_structural '((C O)4 (P (C6 H11)3)2)Mo'\n    _chemical_formula_sum         'C40 H66 Mo O4 P2'\n    _chemical_formula_weight      768.81"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277].","\n    Example 2 - based on data set 9597gaus of Alyea, Ferguson & Kannan\n                [Acta Cryst. (1996), C52, 765-767]."],"_definition":["              _chemical_formula_ items specify the composition and chemical\n              properties of the compound. The formula data items must agree\n              with those that specify the density, unit-cell and Z values.\n\n              The following rules apply to the construction of the data items\n              _chemical_formula_analytical, *_structural and *_sum. For the\n              data item *_moiety, the formula construction is broken up into\n              residues or moieties, i.e. groups of atoms that form a molecular\n              unit or molecular ion. The  rules given below apply within each\n              moiety but different requirements apply to the way that moieties\n              are connected (see _chemical_formula_moiety).\n\n              (1) Only recognized element symbols may be used.\n\n              (2) Each element symbol is followed by a 'count' number. A\n                 count of '1' may be omitted.\n\n              (3) A space or parenthesis must separate each cluster of (element\n                 symbol + count).\n\n              (4) Where a group of elements is enclosed in parentheses, the\n                 multiplier for the group must follow the closing parenthesis.\n                 That is, all element and group multipliers are assumed to be\n                 printed as subscripted numbers. (An exception to this rule\n                 exists for *_moiety formulae where pre- and post-multipliers\n                 are permitted for molecular units.)\n\n              (5) Unless the elements are ordered in a manner that corresponds\n                 to their chemical structure, as in\n                 _chemical_formula_structural, the order of the elements within\n                 any group or moiety depends on whether carbon is present or\n                 not. If carbon is present, the order should be: C, then H,\n                 then the other elements in alphabetical order of their\n                 symbol. If carbon is not present, the elements are listed\n                 purely in alphabetical order of their symbol. This is the\n                 'Hill' system used by Chemical Abstracts. This ordering is\n                 used in _chemical_formula_moiety and _chemical_formula_sum."]},"chemical_formula_analytical":{"_name":["_chemical_formula_analytical"],"_category":["chemical_formula"],"_type":["char"],"_example":["Fe2.45(2)  Ni1.60(3)  S4"],"_definition":["              Formula determined by standard chemical analysis including trace\n               elements. See the _chemical_formula_[] category description for\n               rules for writing chemical formulae. Parentheses are used only\n               for standard uncertainties (e.s.d.'s)."]},"chemical_formula_iupac":{"_name":["_chemical_formula_iupac"],"_category":["chemical_formula"],"_type":["char"],"_example":["[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H"],"_definition":["              Formula expressed in conformance with IUPAC rules for inorganic\n               and metal-organic compounds where these conflict with the rules\n               for any other _chemical_formula_ entries. Typically used for\n               formatting a formula in accordance with journal rules. This\n               should appear in the data block in addition to the most\n               appropriate of the other _chemical_formula_ data names.\n\n               Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry.\n                    Oxford: Blackwell Scientific Publications."]},"chemical_formula_moiety":{"_name":["_chemical_formula_moiety"],"_category":["chemical_formula"],"_type":["char"],"_example":["C7 H4 Cl Hg N O3 S","C12 H17 N4 O S 1+, C6 H2 N3 O7 1-","C12 H16 N2 O6, 5(H2 O1)","(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)"],"_definition":["              Formula with each discrete bonded residue or ion shown as a\n               separate moiety. See the _chemical_formula_[] category\n               description for rules for writing chemical formulae. In addition\n               to the general formulae requirements, the following rules apply:\n                  (1) Moieties are separated by commas ','.\n                  (2) The order of elements within a moiety follows general rule\n                     (5) in the _chemical_formula_[] category description.\n                  (3) Parentheses are not used within moieties but may surround\n                     a moiety. Parentheses may not be nested.\n                  (4) Charges should be placed at the end of the moiety. The\n                     charge '+' or '-' may be preceded by a numerical multiplier\n                     and should be separated from the last (element symbol +\n                     count) by a space. Pre- or post-multipliers may be used for\n                     individual moieties."]},"chemical_formula_structural":{"_name":["_chemical_formula_structural"],"_category":["chemical_formula"],"_type":["char"],"_example":["Ca ((Cl O3)2 O)2 (H2 O)6","(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2"],"_definition":["              See the _chemical_formula_[] category description for the rules\n               for writing chemical formulae for inorganics, organometallics,\n               metal complexes etc., in which  bonded groups are preserved\n               as discrete entities within parentheses, with post-multipliers\n               as required. The order of the elements should give as much\n               information as possible about the chemical structure.\n               Parentheses may be used and nested as required. This formula\n               should correspond to the structure as actually reported,\n               i.e. trace elements not included in atom-type and atom-site\n               lists should not be included in this formula (see also\n               _chemical_formula_analytical)."]},"chemical_formula_sum":{"_name":["_chemical_formula_sum"],"_category":["chemical_formula"],"_type":["char"],"_example":["C18 H19 N7 O8 S"],"_definition":["              See the _chemical_formula_[] category description for the rules\n               for writing chemical formulae in which all discrete bonded\n               residues and ions are summed over the constituent elements,\n               following the ordering given in general rule (5) in the\n               _chemical_formula_[] category description. Parentheses are not\n               normally used."]},"chemical_formula_weight":{"_name":["_chemical_formula_weight"],"_category":["chemical_formula"],"_type":["numb"],"_enumeration_range":["1.0:"],"_units":["Da"],"_units_detail":["daltons"],"_definition":["              Formula mass in daltons. This mass should correspond to the\n               formulae given under _chemical_formula_structural, *_iupac,\n               *_moiety or *_sum and, together with the Z value and cell\n               parameters, should yield the density given as\n               _exptl_crystal_density_diffrn."]},"chemical_formula_weight_meas":{"_name":["_chemical_formula_weight_meas"],"_category":["chemical_formula"],"_type":["numb"],"_enumeration_range":["1.0:"],"_units":["Da"],"_units_detail":["daltons"],"_definition":["              Formula mass in daltons measured by a non-diffraction experiment."]},"citation_[]":{"_name":["_citation_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _citation_id\n    _citation_coordinate_linkage\n    _citation_title\n    _citation_country\n    _citation_page_first\n    _citation_page_last\n    _citation_year\n    _citation_journal_abbrev\n    _citation_journal_volume\n    _citation_journal_issue\n    _citation_journal_id_ASTM\n    _citation_journal_id_ISSN\n    _citation_book_title\n    _citation_book_publisher\n    _citation_book_id_ISBN\n    _citation_special_details\n      primary  yes\n    ; Crystallographic analysis of a complex between human\n      immunodeficiency virus type 1 protease and\n      acetyl-pepstatin at 2.0-Angstroms resolution.\n    ;\n      US  14209  14219  1990  'J. Biol. Chem.'  265  .\n      HBCHA3  0021-9258  .  .  .\n    ; The publication that directly relates to this coordinate\n      set.\n    ;\n      2  no\n    ; Three-dimensional structure of aspartyl-protease from\n      human immunodeficiency virus HIV-1.\n    ;\n      UK  615  619  1989  'Nature'  337  .\n      NATUAS  0028-0836  .  .  .\n    ; Determination of the structure of the unliganded enzyme.\n    ;\n      3 no\n    ; Crystallization of the aspartylprotease from human\n      immunodeficiency virus, HIV-1.\n    ;\n      US  1919  1921  1989  'J. Biol. Chem.'  264  .\n      HBCHA3  0021-9258  .  .  .\n    ; Crystallization of the unliganded enzyme.\n    ;"],"_example_detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_definition":["              Data items in the CITATION category record details about the\n               literature cited as being relevant to the contents of the data\n               block."]},"citation_abstract":{"_name":["_citation_abstract"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_definition":["              Abstract for the citation. This is used most when the\n               citation is extracted from a bibliographic database that\n               contains full text or abstract information."]},"citation_abstract_id_cas":{"_name":["_citation_abstract_id_CAS"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_definition":["              The Chemical Abstracts Service (CAS) abstract identifier;\n               relevant for journal articles."]},"citation_book_id_isbn":{"_name":["_citation_book_id_ISBN"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_definition":["              The International Standard Book Number (ISBN) code assigned to\n               the book cited;  relevant for books or book chapters."]},"citation_book_publisher":{"_name":["_citation_book_publisher"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["John Wiley"],"_definition":["              The name of the publisher of the citation; relevant\n               for books or book chapters."]},"citation_book_publisher_city":{"_name":["_citation_book_publisher_city"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["New York"],"_definition":["              The location of the publisher of the citation; relevant\n               for books or book chapters."]},"citation_book_title":{"_name":["_citation_book_title"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_definition":["              The title of the book in which the citation appeared;  relevant\n               for books or book chapters."]},"citation_coordinate_linkage":{"_name":["_citation_coordinate_linkage"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_enumeration":["no","n","yes","y"],"_enumeration_detail":["citation unrelated to current coordinates","abbreviation for \"no\"","citation related to current coordinates","abbreviation for \"yes\""],"_definition":["              _citation_coordinate_linkage states whether or not this citation\n               is concerned with precisely the set of coordinates given in the\n               data block. If, for instance, the publication described the same\n               structure, but the coordinates had undergone further refinement\n               prior to creation of the data block, the value of this data item\n               would be 'no'."]},"citation_country":{"_name":["_citation_country"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_definition":["              The country of publication;  relevant for books and book\n               chapters."]},"citation_database_id_csd":{"_name":["_citation_database_id_CSD"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["LEKKUH"],"_definition":["           Identifier ('refcode') of the database record in the Cambridge\n            Structural Database that contains details of the cited structure."]},"citation_database_id_medline":{"_name":["_citation_database_id_Medline"],"_category":["citation"],"_type":["numb"],"_list":["yes"],"_list_reference":["_citation_id"],"_enumeration_range":["1:"],"_example":["89064067"],"_definition":["              Accession number used by Medline to categorize a specific\n               bibliographic entry."]},"citation_doi":{"_name":["_citation_doi"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["10.5517/CC6V9DQ"],"_definition":["              The Digital Object Identifier (DOI) of the cited work.\n\n               A DOI is a unique character string identifying any\n               object of intellectual property. It provides a\n               persistent identifier for an object on a digital network\n               and permits the association of related current data in a\n               structured extensible way. A DOI is an implementation\n               of the Internet concepts of Uniform Resource Name and\n               Universal Resource Locator managed according to the\n               specifications of the International DOI Foundation (see\n               http://www.doi.org)."]},"citation_id":{"_name":["_citation_id"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_citation_author_citation_id","_citation_editor_citation_id"],"_example":["primary","1","2","3"],"_definition":["              The value of _citation_id must uniquely identify a record in the\n               _citation_ list.\n\n               The _citation_id 'primary' should be used to indicate the\n               citation that the author(s) consider to be the most pertinent to\n               the contents of the data block.\n\n               Note that this item need not be a number;  it can be any unique\n               identifier."]},"citation_journal_abbrev":{"_name":["_citation_journal_abbrev"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["J. Mol. Biol."],"_definition":["              Abbreviated name of the journal cited as given in the Chemical\n               Abstracts Service Source Index."]},"citation_journal_full":{"_name":["_citation_journal_full"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["Journal of Molecular Biology"],"_definition":["              Full name of the journal cited; relevant for journal articles."]},"citation_journal_id_astm":{"_name":["_citation_journal_id_ASTM"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_definition":["              The American Society for Testing and Materials (ASTM) code\n               assigned to the journal cited (also referred to as the CODEN\n               designator of the Chemical Abstracts Service); relevant for\n               journal articles."]},"citation_journal_id_csd":{"_name":["_citation_journal_id_CSD"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["0070"],"_definition":["              The Cambridge Structural Database (CSD) code assigned to the\n               journal cited; relevant for journal articles. This is also the\n               system used at the Protein Data Bank (PDB)."]},"citation_journal_id_issn":{"_name":["_citation_journal_id_ISSN"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_definition":["              The International Standard Serial Number (ISSN) code assigned to\n               the journal cited;  relevant for journal articles."]},"citation_journal_issue":{"_name":["_citation_journal_issue"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["2"],"_definition":["              Issue number of the journal cited;  relevant for journal\n               articles."]},"citation_journal_volume":{"_name":["_citation_journal_volume"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["174"],"_definition":["              Volume number of the journal cited;  relevant for journal\n               articles."]},"citation_language":{"_name":["_citation_language"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["German"],"_definition":["              Language in which the cited article is written."]},"citation_page_":{"_name":["_citation_page_first","_citation_page_last"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_definition":["              The first and last pages of the citation;  relevant for\n               journal articles, books and book chapters."]},"citation_publisher":{"_name":["_citation_publisher"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["Cambridge Crystallographic Data Centre"],"_definition":["              The name of the publisher of the cited work. This\n               should be used for citations of journal articles or\n               datasets (in the latter case the publisher could be a\n               curated database). For books or book chapters use\n               _citation_book_publisher."]},"citation_special_details":{"_name":["_citation_special_details"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["                       citation relates to this precise coordinate set","                       citation relates to earlier low-resolution structure","                       citation relates to further refinement of structure\n                        reported in citation 2"],"_definition":["              A description of special aspects of the relationship\n               of the contents of the data block to the literature item cited."]},"citation_title":{"_name":["_citation_title"],"_category":["citation"],"_type":["char"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["                       Structure of diferric duck ovotransferrin at 2.35 \\%A\n                        resolution."],"_definition":["              The title of the citation;  relevant for journal articles, books\n               and book chapters."]},"citation_year":{"_name":["_citation_year"],"_category":["citation"],"_type":["numb"],"_list":["yes"],"_list_reference":["_citation_id"],"_example":["1984"],"_definition":["              The year of the citation;  relevant for journal articles, books\n               and book chapters."]},"citation_author_[]":{"_name":["_citation_author_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _citation_author_citation_id\n    _citation_author_name\n      primary  'Fitzgerald, P.M.D.'\n      primary  'McKeever, B.M.'\n      primary  'Van Middlesworth, J.F.'\n      primary  'Springer, J.P.'\n      primary  'Heimbach, J.C.'\n      primary  'Leu, C.-T.'\n      primary  'Herber, W.K.'\n      primary  'Dixon, R.A.F.'\n      primary  'Darke, P.L.'\n      2        'Navia, M.A.'\n      2        'Fitzgerald, P.M.D.'\n      2        'McKeever, B.M.'\n      2        'Leu, C.-T.'\n      2        'Heimbach, J.C.'\n      2        'Herber, W.K.'\n      2        'Sigal, I.S.'\n      2        'Darke, P.L.'\n      2        'Springer, J.P.'\n      3        'McKeever, B.M.'\n      3        'Navia, M.A.'\n      3        'Fitzgerald, P.M.D.'\n      3        'Springer, J.P.'\n      3        'Leu, C.-T.'\n      3        'Heimbach, J.C.'\n      3        'Herber, W.K.'\n      3        'Sigal, I.S.'\n      3        'Darke, P.L.'"],"_example_detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_definition":["              Data items in the CITATION_AUTHOR category record details\n               about the authors associated with the citations in the\n               _citation_ list."]},"citation_author_citation_id":{"_name":["_citation_author_citation_id"],"_category":["citation_author"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_citation_id"],"_definition":["              The value of _citation_author_citation_id must match an\n               identifier specified by _citation_id in the _citation_ list."]},"citation_author_name":{"_name":["_citation_author_name"],"_category":["citation_author"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_example":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A.","M\\\"uller, H.A.","Ross II, C.R."],"_definition":["              Name of an author of the citation; relevant for journal\n               articles, books and book chapters.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."]},"citation_author_ordinal":{"_name":["_citation_author_ordinal"],"_category":["citation_author"],"_type":["char"],"_list":["yes"],"_definition":["              This data name defines the order of the author's name in the\n               list of authors of a citation."]},"citation_editor_[]":{"_name":["_citation_editor_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _citation_editor_citation_id\n    _citation_editor_name\n      5        'McKeever, B.M.'\n      5        'Navia, M.A.'\n      5        'Fitzgerald, P.M.D.'\n      5        'Springer, J.P.'"],"_example_detail":["\n    Example 1 - hypothetical example."],"_definition":["              Data items in the CITATION_EDITOR category record details\n               about the editor associated with the book or book chapter\n               citations in the _citation_ list."]},"citation_editor_citation_id":{"_name":["_citation_editor_citation_id"],"_category":["citation_editor"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_citation_id"],"_definition":["              The value of _citation_editor_citation_id must match an\n               identifier specified by _citation_id in the _citation_ list."]},"citation_editor_name":{"_name":["_citation_editor_name"],"_category":["citation_editor"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_example":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A.","M\\\"uller, H.A.","Ross II, C.R."],"_definition":["              Name of an editor of the citation;  relevant for books and\n               book chapters.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."]},"citation_editor_ordinal":{"_name":["_citation_editor_ordinal"],"_category":["citation_editor"],"_type":["char"],"_list":["yes"],"_definition":["              This data name defines the order of the editor's name in the\n               list of editors of a citation."]},"computing_[]":{"_name":["_computing_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _computing_data_collection       'CAD-4 (Enraf-Nonius, 1989)'\n    _computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1989)'\n    _computing_data_reduction        'CFEO (Solans, 1978)'\n    _computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'\n    _computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'\n    _computing_molecular_graphics    'ORTEPII (Johnson, 1976)'\n    _computing_publication_material  'PARST (Nardelli, 1983)'"],"_example_detail":["\n    Example 1 - Rodr\\'iguez-Romero, Ruiz-P\\'erez & Solans\n                [Acta Cryst. (1996), C52, 1415-1417]."],"_definition":["              Data items in the COMPUTING category record details about the\n               computer programs used in the crystal structure analysis."]},"computing_":{"_name":["_computing_cell_refinement","_computing_data_collection","_computing_data_reduction","_computing_molecular_graphics","_computing_publication_material","_computing_structure_refinement","_computing_structure_solution"],"_category":["computing"],"_type":["char"],"_example":["CAD-4 (Enraf-Nonius, 1989)","DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)","FRODO (Jones, 1986), ORTEP (Johnson, 1965)","CRYSTALS (Watkin, 1988)","SHELX85 (Sheldrick, 1985)"],"_definition":["              Software used in the processing of the data. Give the program\n               or package name and a brief reference."]},"database_[]":{"_name":["_database_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _database_code_CSD                  'VOBYUG'"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the DATABASE category record details about the\n               database identifiers of the data block.\n\n               These data items are assigned by database managers and should\n               only appear in a CIF if they originate from that source."]},"database_code_":{"_name":["_database_code_CAS","_database_code_COD","_database_code_CSD","_database_code_ICSD","_database_code_MDF","_database_code_NBS","_database_code_PDB","_database_code_PDF"],"_category":["database"],"_type":["char"],"_definition":["              The codes are assigned by databases: Chemical Abstracts;\n               Crystallography Open Database (COD);\n               Cambridge Structural Database (organic and metal-organic\n               compounds); Inorganic Crystal Structure Database; Metals\n               Data File (metal structures); NBS (NIST) Crystal Data\n               Database (lattice parameters); Protein Data Bank; and the\n               Powder Diffraction File (JCPDS/ICDD)."]},"database_code_depnum_ccdc_archive":{"_name":["_database_code_depnum_ccdc_archive"],"_category":["database"],"_type":["char"],"_definition":["              Deposition numbers assigned by the Cambridge Crystallographic\n               Data Centre (CCDC) to files containing structural information\n               archived by the CCDC."]},"database_code_depnum_ccdc_fiz":{"_name":["_database_code_depnum_ccdc_fiz"],"_category":["database"],"_type":["char"],"_definition":["              Deposition numbers assigned by the Fachinformationszentrum\n               Karlsruhe (FIZ) to files containing structural information\n               archived by the Cambridge Crystallographic Data Centre (CCDC)."]},"database_code_depnum_ccdc_journal":{"_name":["_database_code_depnum_ccdc_journal"],"_category":["database"],"_type":["char"],"_definition":["              Deposition numbers assigned by various journals to files\n               containing structural information archived by the Cambridge\n               Crystallographic Data Centre (CCDC)."]},"database_csd_history":{"_name":["_database_CSD_history"],"_category":["database"],"_type":["char"],"_definition":["              A history of changes made by the Cambridge Crystallographic Data\n               Centre and incorporated into the Cambridge Structural Database\n               (CSD)."]},"database_dataset_doi":{"_name":["_database_dataset_doi"],"_category":["database"],"_type":["char"],"_example":["10.2210/pdb4hhb/pdb"],"_definition":["              The digital object identifier (DOI) registered to identify\n               a data set publication associated with the structure\n               described in the current datablock. This should be used\n               for a dataset obtained from a curated database such as\n               CSD or PDB.\n\n               A DOI is a unique character string identifying any\n               object of intellectual property. It provides a\n               persistent identifier for an object on a digital network\n               and permits the association of related current data in a\n               structured extensible way. A DOI is an implementation\n               of the Internet concepts of Uniform Resource Name and\n               Universal Resource Locator managed according to the\n               specifications of the International DOI Foundation (see\n               http://www.doi.org)."]},"database_journal_":{"_name":["_database_journal_ASTM","_database_journal_CSD"],"_category":["database"],"_type":["char"],"_definition":["              The ASTM CODEN designator for a journal as given in the\n               Chemical Source List maintained by the Chemical Abstracts\n               Service, and the journal code used in the Cambridge Structural\n               Database."]},"diffrn_[]":{"_name":["_diffrn_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _diffrn_special_details\n    ; \\q scan width (1.0 + 0.14tan\\q)\\%, \\q scan rate\n      1.2\\% min^-1^. Background counts for 5 s on each side\n      every scan.\n    ;\n\n    _diffrn_ambient_temperature         293"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the DIFFRN category record details about the\n               intensity measurements."]},"diffrn_ambient_environment":{"_name":["_diffrn_ambient_environment"],"_category":["diffrn"],"_type":["char"],"_example":["He","vacuum","mother liquor"],"_definition":["              The gas or liquid surrounding the sample, if not air."]},"diffrn_ambient_pressure":{"_name":["_diffrn_ambient_pressure"],"_category":["diffrn"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["kPa"],"_units_detail":["kilopascals"],"_definition":["              The mean hydrostatic pressure in kilopascals at which the\n               intensities were measured."]},"diffrn_ambient_pressure_":{"_name":["_diffrn_ambient_pressure_gt","_diffrn_ambient_pressure_lt"],"_category":["diffrn"],"_type":["numb"],"_related_item":["_diffrn_ambient_pressure"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_units":["kPa"],"_units_detail":["kilopascals"],"_definition":["              The mean hydrostatic pressure in kilopascals above which (*_gt)\n               or below which (*_lt) the intensities were measured. These\n               items allow for a pressure range to be given.\n\n               _diffrn_ambient_pressure should always be used in\n               preference to these items whenever possible."]},"diffrn_ambient_temperature":{"_name":["_diffrn_ambient_temperature"],"_category":["diffrn"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_definition":["             The mean temperature in kelvins at which the intensities\n              were measured."]},"diffrn_ambient_temperature_":{"_name":["_diffrn_ambient_temperature_gt","_diffrn_ambient_temperature_lt"],"_category":["diffrn"],"_type":["numb"],"_related_item":["_diffrn_ambient_temperature"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_definition":["             The mean temperature in kelvins above which (*_gt) or below\n              which (*_lt) the intensities were measured.  These items allow\n              a range of temperatures to be given.\n\n              _diffrn_ambient_temperature should always be used in preference\n              to these items whenever possible."]},"diffrn_crystal_treatment":{"_name":["_diffrn_crystal_treatment"],"_category":["diffrn"],"_type":["char"],"_example":["equilibrated in hutch for 24 hours","flash frozen in liquid nitrogen","slow cooled with direct air stream"],"_definition":["              Remarks about how the crystal was treated prior to the intensity\n               measurements. Particularly relevant when intensities were\n               measured at low temperature."]},"diffrn_measured_fraction_theta_full":{"_name":["_diffrn_measured_fraction_theta_full"],"_category":["diffrn"],"_type":["numb"],"_enumeration_range":["0:1.0"],"_definition":["         Fraction of unique (symmetry-independent) reflections measured\n          out to _diffrn_reflns_theta_full."]},"diffrn_measured_fraction_theta_max":{"_name":["_diffrn_measured_fraction_theta_max"],"_category":["diffrn"],"_type":["numb"],"_enumeration_range":["0:1.0"],"_definition":["         Fraction of unique (symmetry-independent) reflections measured\n          out to _diffrn_reflns_theta_max."]},"diffrn_special_details":{"_name":["_diffrn_special_details"],"_category":["diffrn"],"_type":["char"],"_example":["              The results may not be entirely reliable\n               as the measurement was made during a heat\n               wave when the air-conditioning had failed."],"_definition":["              Special details of the intensity-measurement process. Should\n               include information about source instability, crystal motion,\n               degradation and so on."]},"diffrn_symmetry_description":{"_name":["_diffrn_symmetry_description"],"_category":["diffrn"],"_type":["char"],"_definition":["              Observed diffraction point symmetry, systematic absences and\n               possible space group(s) or superspace group(s) compatible with\n               these."]},"diffrn_attenuator_[]":{"_name":["_diffrn_attenuator_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n      loop_\n        _diffrn_attenuator_code\n        _diffrn_attenuator_scale\n            0         1.00\n            1        16.97\n            2        33.89"],"_example_detail":["\n    Example 1 - hypothetical example."],"_definition":["              Data items in the DIFFRN_ATTENUATOR category record details\n               about the diffraction attenuator scales employed."]},"diffrn_attenuator_code":{"_name":["_diffrn_attenuator_code"],"_category":["diffrn_attenuator"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_diffrn_refln_attenuator_code"],"_definition":["              A code associated with a particular attenuator setting. This code\n               is referenced by the _diffrn_refln_attenuator_code which is\n               stored with the intensities. See _diffrn_attenuator_scale."]},"diffrn_attenuator_material":{"_name":["_diffrn_attenuator_material"],"_category":["diffrn_attenuator"],"_type":["char"],"_list":["yes"],"_list_reference":["_diffrn_attenuator_code"],"_definition":["              Material from which the attenuator is made."]},"diffrn_attenuator_scale":{"_name":["_diffrn_attenuator_scale"],"_category":["diffrn_attenuator"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_attenuator_code"],"_enumeration_range":["1.0:"],"_definition":["               The scale factor applied when an intensity measurement is\n                reduced by an attenuator identified by _diffrn_attenuator_code.\n                The measured intensity must be multiplied by this scale to\n                convert it to the same scale as unattenuated intensities."]},"diffrn_detector_[]":{"_name":["_diffrn_detector_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _diffrn_detector                    'multiwire'\n    _diffrn_detector_type               'Siemens'"],"_example_detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_definition":["              Data items in the DIFFRN_DETECTOR category describe the\n               detector used to measure the scattered radiation, including\n               any analyser and post-sample collimation."]},"diffrn_detector":{"_name":["_diffrn_detector"],"_category":["diffrn_detector"],"_type":["char"],"_related_item":["_diffrn_radiation_detector"],"_related_function":["alternate"],"_example":["photographic film","scintillation counter","CCD plate","BF~3~ counter"],"_definition":["              The general class of the radiation detector."]},"diffrn_detector_area_resol_mean":{"_name":["_diffrn_detector_area_resol_mean"],"_category":["diffrn_detector"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["mm^-1^"],"_units_detail":["pixels per millimetre"],"_definition":["              The resolution of an area detector, in pixels/mm."]},"diffrn_detector_details":{"_name":["_diffrn_detector_details"],"_category":["diffrn_detector"],"_type":["char"],"_definition":["              A description of special aspects of the radiation detector."]},"diffrn_detector_dtime":{"_name":["_diffrn_detector_dtime"],"_category":["diffrn_detector"],"_related_item":["_diffrn_radiation_detector_dtime"],"_related_function":["alternate"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              The deadtime in microseconds of the detector used to measure\n               the diffraction intensities."]},"diffrn_detector_type":{"_name":["_diffrn_detector_type"],"_category":["diffrn_detector"],"_type":["char"],"_definition":["              The make, model or name of the detector device used."]},"diffrn_radiation_detector":{"_name":["_diffrn_radiation_detector"],"_category":["diffrn_detector"],"_type":["char"],"_related_item":["_diffrn_detector"],"_related_function":["replace"],"_definition":["              The detector used to measure the diffraction intensities."]},"diffrn_radiation_detector_dtime":{"_name":["_diffrn_radiation_detector_dtime"],"_category":["diffrn_detector"],"_type":["numb"],"_enumeration_range":["0.0:"],"_related_item":["_diffrn_detector_dtime"],"_related_function":["replace"],"_definition":["              The deadtime in microseconds of the detector used to measure\n               the diffraction intensities."]},"diffrn_measurement_[]":{"_name":["_diffrn_measurement_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _diffrn_measurement_device_type\n                              'Philips PW1100/20 diffractometer'\n    _diffrn_measurement_method          \\q/2\\q"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the DIFFRN_MEASUREMENT category refer to the\n               mounting of the sample and to the goniometer on which it is\n               mounted."]},"diffrn_measurement_details":{"_name":["_diffrn_measurement_details"],"_category":["diffrn_measurement"],"_type":["char"],"_example":["440 frames of 0.25\\%"],"_definition":["              A description of special aspects of the intensity measurement."]},"diffrn_measurement_device":{"_name":["_diffrn_measurement_device"],"_category":["diffrn_measurement"],"_type":["char"],"_example":["three-circle diffractometer","four-circle diffractometer","\\k-geometry diffractometer","oscillation camera","precession camera"],"_definition":["              The general class of goniometer or device used to support\n               and orient the specimen."]},"diffrn_measurement_device_details":{"_name":["_diffrn_measurement_device_details"],"_category":["diffrn_measurement"],"_type":["char"],"_example":["                                commercial goniometer modified locally to\n                                 allow for 90\\% \\t arc"],"_definition":["              A description of special aspects of the device used to measure\n               the diffraction intensities."]},"diffrn_measurement_device_type":{"_name":["_diffrn_measurement_device_type"],"_category":["diffrn_measurement"],"_type":["char"],"_definition":["              The make, model or name of the measurement device\n               (goniometer) used."]},"diffrn_measurement_method":{"_name":["_diffrn_measurement_method"],"_category":["diffrn_measurement"],"_type":["char"],"_example":["profile data from \\q/2\\q scans"],"_definition":["              Method used to measure the intensities."]},"diffrn_measurement_specimen_support":{"_name":["_diffrn_measurement_specimen_support"],"_category":["diffrn_measurement"],"_type":["char"],"_example":["glass capillary","quartz capillary","fiber","metal loop"],"_definition":["              The physical device used to support the crystal during data\n               collection."]},"diffrn_orient_matrix_[]":{"_name":["_diffrn_orient_matrix_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _diffrn_orient_matrix_UB_11           -0.04170\n    _diffrn_orient_matrix_UB_12           -0.01429\n    _diffrn_orient_matrix_UB_13           -0.02226\n    _diffrn_orient_matrix_UB_21           -0.00380\n    _diffrn_orient_matrix_UB_22           -0.05578\n    _diffrn_orient_matrix_UB_23           -0.05048\n    _diffrn_orient_matrix_UB_31            0.00587\n    _diffrn_orient_matrix_UB_32           -0.13766\n    _diffrn_orient_matrix_UB_33            0.02277\n\n    _diffrn_orient_matrix_type 'TEXSAN convention (MSC, 1989)'"],"_example_detail":["\n    Example 1 - data set n-alkylation_C-4 of Hussain, Fleming, Norman & Chang\n                [Acta Cryst. (1996), C52, 1010-1012]."],"_definition":["              Data items in the DIFFRN_ORIENT_MATRIX category record details\n               about the orientation matrix used in the measurement of the\n               diffraction intensities."]},"diffrn_orient_matrix_type":{"_name":["_diffrn_orient_matrix_type"],"_category":["diffrn_orient_matrix"],"_type":["char"],"_definition":["              A description of the orientation matrix type and how it should\n               be applied to define the orientation of the crystal precisely\n               with respect to the diffractometer axes."]},"diffrn_orient_matrix_ub_":{"_name":["_diffrn_orient_matrix_UB_11","_diffrn_orient_matrix_UB_12","_diffrn_orient_matrix_UB_13","_diffrn_orient_matrix_UB_21","_diffrn_orient_matrix_UB_22","_diffrn_orient_matrix_UB_23","_diffrn_orient_matrix_UB_31","_diffrn_orient_matrix_UB_32","_diffrn_orient_matrix_UB_33"],"_category":["diffrn_orient_matrix"],"_type":["numb"],"_definition":["              The elements of the diffractometer orientation matrix. These\n               define the dimensions of the reciprocal cell and its orientation\n               to the local diffractometer axes. See _diffrn_orient_matrix_type."]},"diffrn_orient_refln_[]":{"_name":["_diffrn_orient_refln_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _diffrn_orient_refln_index_h\n    _diffrn_orient_refln_index_k\n    _diffrn_orient_refln_index_l\n    _diffrn_orient_refln_angle_theta\n    _diffrn_orient_refln_angle_phi\n    _diffrn_orient_refln_angle_omega\n    _diffrn_orient_refln_angle_kappa\n      -3   2   3    7.35   44.74   2.62    17.53\n      -4   1   0    9.26   83.27   8.06     5.79\n       0   0   6    5.85  -43.93 -25.36    86.20\n       2   1   3    7.36  -57.87   6.26     5.42\n       0   0  -6    5.85 -161.59  36.96   -86.79\n      -3   1   0    6.74   80.28   5.87     2.60\n       2   0   3    5.86  -76.86  -0.17    21.34\n       0   0  12   11.78  -44.02 -19.51    86.41\n       0   0 -12   11.78 -161.67  42.81   -86.61\n      -5   1   0   11.75   86.24   9.16     7.44\n       0   4   6   11.82  -19.82  10.45     4.19\n       5   0   6   14.13  -77.28  10.17    15.34\n       8   0   0   20.79  -77.08  25.30   -13.96"],"_example_detail":["\n    Example 1 - typical output listing from an Enraf-Nonius CAD-4\n    diffractometer."],"_definition":["              Data items in the DIFFRN_ORIENT_REFLN category record details\n               about the reflections that define the orientation matrix used in\n               the measurement of the diffraction intensities."]},"diffrn_orient_refln_angle_":{"_name":["_diffrn_orient_refln_angle_chi","_diffrn_orient_refln_angle_kappa","_diffrn_orient_refln_angle_omega","_diffrn_orient_refln_angle_phi","_diffrn_orient_refln_angle_psi","_diffrn_orient_refln_angle_theta"],"_category":["diffrn_orient_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_orient_refln_index_"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              Diffractometer angles of a reflection used to define\n               the orientation matrix in degrees. See\n               _diffrn_orient_matrix_UB_ and\n               _diffrn_orient_refln_index_h, *_k and *_l."]},"diffrn_orient_refln_index_":{"_name":["_diffrn_orient_refln_index_h","_diffrn_orient_refln_index_k","_diffrn_orient_refln_index_l"],"_category":["diffrn_orient_refln"],"_type":["numb"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              The indices of a reflection used to define the orientation\n               matrix. See _diffrn_orient_matrix_."]},"diffrn_radiation_[]":{"_name":["_diffrn_radiation_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _diffrn_radiation_type             'Cu K\\a'\n    _diffrn_radiation_monochromator    'graphite'"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the DIFFRN_RADIATION category describe the\n               radiation used in measuring the diffraction intensities, its\n               collimation and monochromatization before the sample.\n\n               Post-sample treatment of the beam is described by data items\n               in the DIFFRN_DETECTOR category."]},"diffrn_radiation_collimation":{"_name":["_diffrn_radiation_collimation"],"_category":["diffrn_radiation"],"_type":["char"],"_example":["0.3 mm double-pinhole","0.5 mm","focusing mirrors"],"_definition":["              The collimation or focusing applied to the radiation."]},"diffrn_radiation_filter_edge":{"_name":["_diffrn_radiation_filter_edge"],"_category":["diffrn_radiation"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              Absorption edge in angstroms of the radiation filter used."]},"diffrn_radiation_inhomogeneity":{"_name":["_diffrn_radiation_inhomogeneity"],"_category":["diffrn_radiation"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              Half-width in millimetres of the incident beam in the\n               direction perpendicular to the diffraction plane."]},"diffrn_radiation_monochromator":{"_name":["_diffrn_radiation_monochromator"],"_category":["diffrn_radiation"],"_type":["char"],"_example":["Zr filter","Ge 220","none","equatorial mounted graphite"],"_definition":["              The method used to obtain monochromatic radiation. If a mono-\n               chromator crystal is used, the material and the indices of the\n               Bragg reflection are specified."]},"diffrn_radiation_polarisn_norm":{"_name":["_diffrn_radiation_polarisn_norm"],"_category":["diffrn_radiation"],"_type":["numb"],"_enumeration_range":["-180.0:180.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              The angle in degrees, as viewed from the specimen, between the\n               perpendicular component of the polarization and the diffraction\n               plane. See _diffrn_radiation_polarisn_ratio."]},"diffrn_radiation_polarisn_ratio":{"_name":["_diffrn_radiation_polarisn_ratio"],"_category":["diffrn_radiation"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              Polarization ratio of the diffraction beam incident on the\n               crystal. It is the ratio of the perpendicularly polarized to the\n               parallel polarized components of the radiation. The perpendicular\n               component forms an angle of _diffrn_radiation_polarisn_norm to\n               the normal to the diffraction plane of the sample (i.e. the plane\n               containing the incident and reflected beams)."]},"diffrn_radiation_probe":{"_name":["_diffrn_radiation_probe"],"_category":["diffrn_radiation"],"_type":["char"],"_enumeration":["x-ray","neutron","electron","gamma"],"_definition":["             The nature of the radiation used (i.e. the name of the\n              subatomic particle or the region of the electromagnetic\n              spectrum). It is strongly recommended that this information\n              be given, so that the probe radiation can be simply determined."]},"diffrn_radiation_type":{"_name":["_diffrn_radiation_type"],"_category":["diffrn_radiation"],"_type":["char"],"_example":["Cu K\\a","Cu K\\a~1~","Cu K-L~2,3~","white-beam"],"_definition":["              The type of the radiation. This is used to give a more\n               detailed description than _diffrn_radiation_probe and is\n               typically a description of the X-ray wavelength in Siegbahn\n               notation."]},"diffrn_radiation_xray_symbol":{"_name":["_diffrn_radiation_xray_symbol"],"_category":["diffrn_radiation"],"_type":["char"],"_enumeration":["K-L~3~","K-L~2~","K-M~3~","K-L~2,3~"],"_enumeration_detail":["K\\a~1~ in older Siegbahn notation","K\\a~2~ in older Siegbahn notation","K\\b~1~ in older Siegbahn notation","use where K-L~3~ and K-L~2~ are not resolved"],"_definition":["              The IUPAC symbol for the X-ray wavelength for the probe\n               radiation."]},"diffrn_radiation_wavelength_[]":{"_name":["_diffrn_radiation_wavelength_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _diffrn_radiation_wavelength       1.5418"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the DIFFRN_RADIATION_WAVELENGTH category describe\n               the wavelength of the radiation used in measuring the diffraction\n               intensities. Items may be looped to identify and assign weights\n               to distinct wavelength components from a polychromatic beam."]},"diffrn_radiation_wavelength":{"_name":["_diffrn_radiation_wavelength"],"_category":["diffrn_radiation_wavelength"],"_type":["numb"],"_type_conditions":["su"],"_list":["both"],"_list_reference":["_diffrn_radiation_wavelength_id"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The radiation wavelength in angstroms."]},"diffrn_radiation_wavelength_details":{"_name":["_diffrn_radiation_wavelength_details"],"_category":["diffrn_radiation_wavelength"],"_type":["char"],"_list":["both"],"_list_reference":["_diffrn_radiation_wavelength_id"],"_definition":["              Information about the determination of the radiation\n               wavelength that is not conveyed completely by an\n               enumerated value of _diffrn_radiation_wavelength_determination."]},"diffrn_radiation_wavelength_determination":{"_name":["_diffrn_radiation_wavelength_determination"],"_category":["diffrn_radiation_wavelength"],"_type":["char"],"_list":["both"],"_list_reference":["_diffrn_radiation_wavelength_id"],"_enumeration":["fundamental","estimated","refined"],"_enumeration_detail":["                                        Wavelength that is a\n                                         fundamental property of matter\n                                         e.g. MoK\\alpha.","                                        Estimated from secondary information\n                                         e.g. monochromator angle or time\n                                         of flight.","                                        Based on refinement using a standard\n                                         material with known cell parameters."],"_definition":["              The method of determination of incident wavelength."]},"diffrn_radiation_wavelength_id":{"_name":["_diffrn_radiation_wavelength_id"],"_category":["diffrn_radiation_wavelength"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_diffrn_refln_wavelength_id"],"_example":["x1","x2","neut"],"_definition":["              An arbitrary code identifying each value of\n               _diffrn_radiation_wavelength. Items in the DIFFRN_RADIATION\n               category are looped when multiple wavelengths are used.\n               This code is used to link with the _diffrn_refln_ list. It\n               must match with one of the _diffrn_refln_wavelength_id codes."]},"diffrn_radiation_wavelength_wt":{"_name":["_diffrn_radiation_wavelength_wt"],"_category":["diffrn_radiation_wavelength"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_radiation_wavelength_id"],"_enumeration_range":["0.0:1.0"],"_enumeration_default":["1.0"],"_definition":["              The relative weight of a wavelength identified by the code\n               _diffrn_radiation_wavelength_id in the list of wavelengths."]},"diffrn_refln_[]":{"_name":["_diffrn_refln_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n        _diffrn_refln_index_h\n        _diffrn_refln_index_k\n        _diffrn_refln_index_l\n        _diffrn_refln_angle_chi\n        _diffrn_refln_scan_rate\n        _diffrn_refln_counts_bg_1\n        _diffrn_refln_counts_total\n        _diffrn_refln_counts_bg_2\n        _diffrn_refln_angle_theta\n        _diffrn_refln_angle_phi\n        _diffrn_refln_angle_omega\n        _diffrn_refln_angle_kappa\n        _diffrn_refln_scan_width\n        _diffrn_refln_elapsed_time\n\n 0  0 -16  0. 4.12  28 127  36  33.157  -75.846  16.404   50.170  1.516 19.43\n 0  0 -15  0. 4.12  38 143  28  30.847  -75.846  14.094   50.170  1.516 19.82\n 0  0 -14  0. 1.03 142 742 130  28.592  -75.846  11.839   50.170  1.516 21.32\n 0  0 -13  0. 4.12  26 120  37  26.384  -75.846   9.631   50.170  1.450 21.68\n 0  0 -12  0. 0.97 129 618 153  24.218  -75.846   7.464   50.170  1.450 23.20\n 0  0 -11  0. 4.12  33 107  38  22.087  -75.846   5.334   50.170  1.384 23.55\n 0  0 -10  0. 4.12  37 146  33  19.989  -75.846   3.235   50.170  1.384 23.90\n 0  0  -9  0. 4.12  50 179  49  17.918  -75.846   1.164   50.170  1.384 24.25\n    # - - - - data truncated for brevity - - - -\n 3  4  -4  0. 1.03  69 459  73  30.726  -53.744  46.543  -47.552  1.516 2082.58\n 3  4  -5  0. 1.03  91 465  75  31.407  -54.811  45.519  -42.705  1.516 2084.07\n 3 14  -6  0. 1.03  84 560  79  32.228  -55.841  44.745  -38.092  1.516 2085.57\n    # - - - - data truncated for brevity - - - -"],"_example_detail":["\n    Example 1 - extracted from the CAD-4 listing for Tl~2~Cd~2~(SO~4~)~3~ at\n                85 K (unpublished)."],"_definition":["              Data items in the DIFFRN_REFLN category record details about\n               the intensities measured in the diffraction experiment.\n\n               The DIFFRN_REFLN data items refer to individual intensity\n               measurements and must be included in looped lists.\n\n               (The DIFFRN_REFLNS data items specify the parameters that apply\n               to all intensity  measurements. The DIFFRN_REFLNS data items\n               are not looped.)"]},"diffrn_refln_angle_":{"_name":["_diffrn_refln_angle_chi","_diffrn_refln_angle_kappa","_diffrn_refln_angle_omega","_diffrn_refln_angle_phi","_diffrn_refln_angle_psi","_diffrn_refln_angle_theta"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              The diffractometer angles of a reflection in degrees. These\n               correspond to the specified orientation matrix and the original\n               measured cell before any subsequent cell transformations."]},"diffrn_refln_attenuator_code":{"_name":["_diffrn_refln_attenuator_code"],"_category":["diffrn_refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_list_link_parent":["_diffrn_attenuator_code"],"_definition":["              The code identifying the attenuator setting for this reflection.\n               This code must match one of the _diffrn_attenuator_code values."]},"diffrn_refln_class_code":{"_name":["_diffrn_refln_class_code"],"_category":["diffrn_refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_list_link_parent":["_diffrn_reflns_class_code"],"_definition":["              The code identifying the class to which this reflection has\n               been assigned. This code must match a value of\n               _diffrn_reflns_class_code. Reflections may be grouped into\n               classes for a variety of purposes. For example, for modulated\n               structures each reflection class may be defined by the\n               number m=sum|m~i~|, where the m~i~ are the integer coefficients\n               that, in addition to h,k,l, index the corresponding diffraction\n               vector in the basis defined for the reciprocal lattice."]},"diffrn_refln_counts_":{"_name":["_diffrn_refln_counts_bg_1","_diffrn_refln_counts_bg_2","_diffrn_refln_counts_net","_diffrn_refln_counts_peak","_diffrn_refln_counts_total"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_definition":["              The diffractometer counts for the measurements: background\n               before the peak, background after the peak, net counts after\n               background removed, counts for peak scan or position, and the\n               total counts (background plus peak)."]},"diffrn_refln_crystal_id":{"_name":["_diffrn_refln_crystal_id"],"_category":["diffrn_refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_list_link_parent":["_exptl_crystal_id"],"_definition":["              Code identifying each crystal if multiple crystals are used. Is\n               used to link with _exptl_crystal_id in the _exptl_crystal_ list."]},"diffrn_refln_detect_slit_":{"_name":["_diffrn_refln_detect_slit_horiz","_diffrn_refln_detect_slit_vert"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:90.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              Total slit apertures in degrees in the diffraction plane\n               (*_horiz) and perpendicular to the diffraction plane (*_vert)."]},"diffrn_refln_elapsed_time":{"_name":["_diffrn_refln_elapsed_time"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["min"],"_units_detail":["minutes"],"_definition":["              Elapsed time in minutes from the start of the diffraction\n               experiment to the measurement of this intensity."]},"diffrn_refln_index_":{"_name":["_diffrn_refln_index_h","_diffrn_refln_index_k","_diffrn_refln_index_l"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              Miller indices of a measured reflection. These need not match\n               the _refln_index_h, *_k, *_l values if a transformation of the\n               original measured cell has taken place. Details of the cell\n               transformation are given in _diffrn_reflns_reduction_process.\n               See also _diffrn_reflns_transf_matrix_."]},"diffrn_refln_intensity_net":{"_name":["_diffrn_refln_intensity_net"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0:"],"_definition":["              Net intensity calculated from the diffraction counts after\n               the attenuator and standard scales have been applied."]},"diffrn_refln_intensity_sigma":{"_name":["_diffrn_refln_intensity_sigma"],"_category":["diffrn_refln"],"_type":["numb"],"_related_item":["_diffrn_refln_intensity_u"],"_related_function":["replace"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0:"],"_definition":["              Standard uncertainty (e.s.d.) of the net intensity calculated\n               from the diffraction counts after the attenuator and standard\n               scales have been applied."]},"diffrn_refln_intensity_u":{"_name":["_diffrn_refln_intensity_u"],"_category":["diffrn_refln"],"_type":["numb"],"_related_item":["_diffrn_refln_intensity_sigma"],"_related_function":["alternate"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0:"],"_definition":["              Standard uncertainty of the net intensity calculated from\n               the diffraction counts after the attenuator and standard\n               scales have been applied."]},"diffrn_refln_scale_group_code":{"_name":["_diffrn_refln_scale_group_code"],"_category":["diffrn_refln"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_diffrn_scale_group_code"],"_list_reference":["_diffrn_refln_index_"],"_definition":["              The code identifying the scale applicable to this reflection.\n               This code must match with a specified _diffrn_scale_group_code\n               value."]},"diffrn_refln_scan_mode":{"_name":["_diffrn_refln_scan_mode"],"_category":["diffrn_refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration":["om","ot","q"],"_enumeration_detail":["omega scan","omega/2theta scan","Q scans (arbitrary reciprocal directions)"],"_definition":["              The code identifying the mode of scanning for measurements\n               using a diffractometer. See _diffrn_refln_scan_width and\n               _diffrn_refln_scan_mode_backgd."]},"diffrn_refln_scan_mode_backgd":{"_name":["_diffrn_refln_scan_mode_backgd"],"_category":["diffrn_refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration":["st","mo"],"_enumeration_detail":["stationary counter background","moving counter background"],"_definition":["              The code identifying the mode of scanning a reflection to measure\n               the background intensity."]},"diffrn_refln_scan_rate":{"_name":["_diffrn_refln_scan_rate"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["deg/min"],"_units_detail":["degrees per minute"],"_definition":["              The rate of scanning a reflection in\n               degrees per minute to measure the intensity."]},"diffrn_refln_scan_time_backgd":{"_name":["_diffrn_refln_scan_time_backgd"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["sec"],"_units_detail":["seconds"],"_definition":["              The time spent measuring each background in seconds."]},"diffrn_refln_scan_width":{"_name":["_diffrn_refln_scan_width"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:90.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              The scan width in degrees of the scan mode defined by the code\n               _diffrn_refln_scan_mode."]},"diffrn_refln_sint/lambda":{"_name":["_diffrn_refln_sint/lambda"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["A^-1^"],"_units_detail":["reciprocal angstroms"],"_definition":["              The (sin theta)/lambda value in reciprocal angstroms for\n               this reflection."]},"diffrn_refln_standard_code":{"_name":["_diffrn_refln_standard_code"],"_category":["diffrn_refln"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_diffrn_standard_refln_code"],"_list_reference":["_diffrn_refln_index_"],"_example":["1","2","3","s1","s2","s3","A","B","C"],"_definition":["              A code indicating that this reflection was measured as a\n               standard reflection. The value must be '.' or match one of\n               the _diffrn_standard_refln_code values."]},"diffrn_refln_wavelength":{"_name":["_diffrn_refln_wavelength"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The mean wavelength in angstroms of the radiation used to measure\n               the intensity of this reflection. This is an important parameter\n               for reflections measured using energy-dispersive detectors or the\n               Laue method."]},"diffrn_refln_wavelength_id":{"_name":["_diffrn_refln_wavelength_id"],"_category":["diffrn_refln"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_diffrn_radiation_wavelength_id"],"_list_reference":["_diffrn_refln_index_"],"_example":["x1","x2","neut"],"_definition":["              Code identifying the wavelength in the _diffrn_radiation_ list."]},"diffrn_reflns_[]":{"_name":["_diffrn_reflns_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _diffrn_reflns_number              1592\n    _diffrn_reflns_av_R_equivalents    0\n    _diffrn_reflns_av_unetI/netI       .027\n    _diffrn_reflns_limit_h_min         0\n    _diffrn_reflns_limit_h_max         6\n    _diffrn_reflns_limit_k_min        -17\n    _diffrn_reflns_limit_k_max         0\n    _diffrn_reflns_limit_l_min         0\n    _diffrn_reflns_limit_l_max         22\n    _diffrn_reflns_theta_min           3.71\n    _diffrn_reflns_theta_max           61.97"],"_example_detail":["\n        Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the DIFFRN_REFLNS category record details about\n               the set of intensities measured in the diffraction experiment.\n\n               The DIFFRN_REFLNS data items specify the parameters that apply\n               to all intensity measurements. The DIFFRN_REFLNS data items\n               are not looped.\n\n               (The DIFFRN_REFLN data items refer to individual intensity\n               measurements and must be included in looped lists.)"]},"diffrn_reflns_av_r_equivalents":{"_name":["_diffrn_reflns_av_R_equivalents"],"_category":["diffrn_reflns"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              The residual [sum av|del(I)| / sum |av(I)|] for\n               symmetry-equivalent reflections used to calculate the\n               average intensity av(I). The av|del(I)| term is the\n               average absolute difference between av(I) and the\n               individual symmetry-equivalent intensities."]},"diffrn_reflns_av_sigmai/neti":{"_name":["_diffrn_reflns_av_sigmaI/netI"],"_category":["diffrn_reflns"],"_type":["numb"],"_related_item":["_diffrn_reflns_av_unetI/netI"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_definition":["              Measure [sum |u(net I)|/sum|net I|] for all measured reflections."]},"diffrn_reflns_av_uneti/neti":{"_name":["_diffrn_reflns_av_unetI/netI"],"_category":["diffrn_reflns"],"_type":["numb"],"_related_item":["_diffrn_reflns_av_sigmaI/netI"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_definition":["              Measure [sum |u(net I)|/sum|net I|] for all measured reflections."]},"diffrn_reflns_laue_measured_fraction_full":{"_name":["_diffrn_reflns_Laue_measured_fraction_full"],"_category":["diffrn_reflns"],"_type":["numb"],"_related_item":["_diffrn_measured_fraction_theta_full"],"_related_function":["alternate"],"_enumeration_range":["0.95:1.0"],"_definition":["              Fraction of Laue unique reflections (symmetry-independent in\n               the Laue group) measured out to the resolution given in\n               _diffrn_reflns_resolution_full or _diffrn_reflns_theta_full.\n               The Laue group always contains a centre of symmetry so that\n               the reflection h,k,l is always equivalent to the reflection\n               -h,-k,-l even in space groups without a centre of symmetry.\n               This number should not be less than 0.95, since it represents\n               the fraction of reflections measured in the part of the\n               diffraction pattern that is essentially complete."]},"diffrn_reflns_laue_measured_fraction_max":{"_name":["_diffrn_reflns_Laue_measured_fraction_max"],"_category":["diffrn_reflns"],"_type":["numb"],"_related_item":["_diffrn_measured_fraction_theta_max"],"_related_function":["alternate"],"_enumeration_range":["0:1.0"],"_definition":["              Fraction of Laue unique reflections (symmetry-independent in\n               the Laue group) measured out to the resolution given in\n               _diffrn_reflns_resolution_max or _diffrn_reflns_theta_max.\n               The Laue group always contains a centre of symmetry so that the\n               reflection h,k,l is always equivalent to the reflection -h,-k,-l\n               even in space groups without a centre of symmetry."]},"diffrn_reflns_limit_":{"_name":["_diffrn_reflns_limit_h_max","_diffrn_reflns_limit_h_min","_diffrn_reflns_limit_k_max","_diffrn_reflns_limit_k_min","_diffrn_reflns_limit_l_max","_diffrn_reflns_limit_l_min"],"_category":["diffrn_reflns"],"_type":["numb"],"_definition":["              The limits on the Miller indices of the intensities specified\n               by _diffrn_refln_index_h, *_k, *_l."]},"diffrn_reflns_number":{"_name":["_diffrn_reflns_number"],"_category":["diffrn_reflns"],"_type":["numb"],"_enumeration_range":["0:"],"_definition":["              The total number of measured intensities, excluding\n               reflections that are classed as systematically absent arising\n               from translational symmetry in the crystal unit cell."]},"diffrn_reflns_point_group_measured_fraction_full":{"_name":["_diffrn_reflns_point_group_measured_fraction_full"],"_category":["diffrn_reflns"],"_type":["numb"],"_related_item":["_diffrn_measured_fraction_theta_full"],"_related_function":["alternate"],"_enumeration_range":["0.95:1.0"],"_definition":["              Fraction of crystal point-group unique reflections (i.e.\n               symmetry-independent in the crystal point group) measured\n               out to the resolution given in _diffrn_reflns_resolution_full\n               or _diffrn_reflns_theta_full. For space groups that do not\n               contain a centre of symmetry the reflections h,k,l and\n               -h,-k,-l are independent. This number should not be less\n               than 0.95, since it represents the fraction of reflections\n               measured in the part of the diffraction pattern that is\n               essentially complete."]},"diffrn_reflns_point_group_measured_fraction_max":{"_name":["_diffrn_reflns_point_group_measured_fraction_max"],"_category":["diffrn_reflns"],"_type":["numb"],"_related_item":["_diffrn_measured_fraction_theta_max"],"_related_function":["alternate"],"_enumeration_range":["0:1.0"],"_definition":["              Fraction of crystal point-group unique reflections (i.e.\n               symmetry-independent in the crystal point group) measured\n               out to the resolution given in _diffrn_reflns_resolution_max\n               or _diffrn_reflns_theta_max. For space groups that do not\n               contain a centre of symmetry the reflections h,k,l and\n               -h,-k,-l are independent."]},"diffrn_reflns_reduction_process":{"_name":["_diffrn_reflns_reduction_process"],"_category":["diffrn_reflns"],"_type":["char"],"_example":["data averaged using Fisher test"],"_definition":["              A description of the process used to reduce the intensities\n               into structure-factor magnitudes."]},"diffrn_reflns_resolution_full":{"_name":["_diffrn_reflns_resolution_full"],"_category":["diffrn_reflns"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["A^-1^"],"_units_detail":["reciprocal angstroms"],"_related_item":["_diffrn_reflns_theta_full"],"_related_function":["alternate"],"_definition":["              The resolution in reciprocal angstroms at which the measured\n               reflection count is close to complete. The fraction of unique\n               reflections measured out to this angle is given by\n               _diffrn_measured_fraction_theta_full."]},"diffrn_reflns_resolution_max":{"_name":["_diffrn_reflns_resolution_max"],"_category":["diffrn_reflns"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["A^-1^"],"_units_detail":["reciprocal angstroms"],"_related_item":["_diffrn_reflns_theta_max"],"_related_function":["alternate"],"_definition":["              Maximum resolution in reciprocal angstroms of the measured\n               diffraction pattern. The fraction of unique reflections\n               measured out to this angle is given by\n               _diffrn_measured_fraction_theta_max"]},"diffrn_reflns_theta_full":{"_name":["_diffrn_reflns_theta_full"],"_category":["diffrn_reflns"],"_type":["numb"],"_enumeration_range":["0.0:90.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              The theta angle (in degrees) at which the measured reflection\n               count is close to complete. The fraction of unique reflections\n               measured out to this angle is given by\n               _diffrn_measured_fraction_theta_full."]},"diffrn_reflns_theta_max":{"_name":["_diffrn_reflns_theta_max"],"_category":["diffrn_reflns"],"_type":["numb"],"_enumeration_range":["0.0:90.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              Maximum theta angle in degrees for the measured intensities.\n               The fraction of unique reflections measured out to this angle\n               is given by _diffrn_measured_fraction_theta_max"]},"diffrn_reflns_theta_min":{"_name":["_diffrn_reflns_theta_min"],"_category":["diffrn_reflns"],"_type":["numb"],"_enumeration_range":["0.0:90.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              Minimum theta angle in degrees for the measured intensities."]},"diffrn_reflns_transf_matrix_":{"_name":["_diffrn_reflns_transf_matrix_11","_diffrn_reflns_transf_matrix_12","_diffrn_reflns_transf_matrix_13","_diffrn_reflns_transf_matrix_21","_diffrn_reflns_transf_matrix_22","_diffrn_reflns_transf_matrix_23","_diffrn_reflns_transf_matrix_31","_diffrn_reflns_transf_matrix_32","_diffrn_reflns_transf_matrix_33"],"_category":["diffrn_reflns"],"_type":["numb"],"_definition":["              Elements of the matrix used to transform the diffraction\n               reflection indices _diffrn_refln_index_h, *_k, *_l into the\n               _refln_index_h, *_k, *_l indices.\n                                          |11 12 13|\n                     (h k l) diffraction  |21 22 23|  =  (h' k' l')\n                                          |31 32 33|"]},"diffrn_reflns_class_[]":{"_name":["_diffrn_reflns_class_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n        _diffrn_reflns_class_number\n        _diffrn_reflns_class_d_res_high\n        _diffrn_reflns_class_d_res_low\n        _diffrn_reflns_class_av_R_eq\n        _diffrn_reflns_class_code\n        _diffrn_reflns_class_description\n            1580 0.551 6.136 0.015 'Main'\n                                    'm=0; main reflections'\n            1045 0.551 6.136 0.010\n                       'Sat1' 'm=1; first-order satellites'"],"_example_detail":["\n    Example 1 - example corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~. Each reflection class is\n                defined by the number m=sum|m~i~|, where the m~i~ are the\n                integer coefficients that, in addition to h,k,l, index the\n                corresponding diffraction vector in the basis defined for\n                the reciprocal lattice."],"_definition":["              Data items in the DIFFRN_REFLNS_CLASS category record details\n               about the classes of reflections measured in the diffraction\n               experiment."]},"diffrn_reflns_class_av_r_eq":{"_name":["_diffrn_reflns_class_av_R_eq"],"_category":["diffrn_reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_reflns_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the residual\n               [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections\n               used to calculate the average intensity av(I). The av|del(I)|\n               term is the average absolute difference between av(I) and the\n               individual intensities."]},"diffrn_reflns_class_av_sgi/i":{"_name":["_diffrn_reflns_class_av_sgI/I"],"_category":["diffrn_reflns_class"],"_type":["numb"],"_related_item":["_diffrn_reflns_class_av_uI/I"],"_related_function":["replace"],"_list":["yes"],"_list_reference":["_diffrn_reflns_class_code"],"_enumeration_range":["0.0:"],"_definition":["              Measure [sum|u(net I)|/sum|net I|] for all measured intensities\n               in a reflection class."]},"diffrn_reflns_class_av_ui/i":{"_name":["_diffrn_reflns_class_av_uI/I"],"_category":["diffrn_reflns_class"],"_type":["numb"],"_related_item":["_diffrn_reflns_class_av_sgI/I"],"_related_function":["alternate"],"_list":["yes"],"_list_reference":["_diffrn_reflns_class_code"],"_enumeration_range":["0.0:"],"_definition":["              Measure [sum|u(net I)|/sum|net I|] for all measured intensities\n               in a reflection class."]},"diffrn_reflns_class_code":{"_name":["_diffrn_reflns_class_code"],"_category":["diffrn_reflns_class"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_diffrn_refln_class_code"],"_example":["1","m1","s2"],"_definition":["              The code identifying a certain reflection class."]},"diffrn_reflns_class_d_res_high":{"_name":["_diffrn_reflns_class_d_res_high"],"_category":["diffrn_reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_reflns_class_code"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["Angstroms"],"_definition":["              The smallest value in angstroms of the interplanar\n               spacings of the reflections in each reflection class.\n               This is called the highest resolution for this reflection class."]},"diffrn_reflns_class_d_res_low":{"_name":["_diffrn_reflns_class_d_res_low"],"_category":["diffrn_reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_reflns_class_code"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["Angstroms"],"_definition":["              The highest value in angstroms of the interplanar\n               spacings of the reflections in each reflection class.\n               This is called the lowest resolution for this reflection class."]},"diffrn_reflns_class_description":{"_name":["_diffrn_reflns_class_description"],"_category":["diffrn_reflns_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_diffrn_reflns_class_code"],"_example":["m=1 first order satellites","H0L0 common projection reflections"],"_definition":["              Description of each reflection class."]},"diffrn_reflns_class_number":{"_name":["_diffrn_reflns_class_number"],"_category":["diffrn_reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_reflns_class_code"],"_enumeration_range":["0:"],"_definition":["              The total number of measured intensities for each reflection\n               class, excluding the systematic absences arising from\n               centring translations."]},"diffrn_scale_group_[]":{"_name":["_diffrn_scale_group_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _diffrn_scale_group_code\n    _diffrn_scale_group_I_net\n      1    .86473\n      2   1.0654"],"_example_detail":["\n    Example 1 - hypothetical example."],"_definition":["              Data items in the DIFFRN_SCALE_GROUP category record details\n               of the scaling factors applied to place all intensities in\n               the reflection lists on a common scale.\n\n               Scaling groups might, for instance, correspond to each film\n               in a multi-film data set or each crystal in a multi-crystal\n               data set."]},"diffrn_scale_group_code":{"_name":["_diffrn_scale_group_code"],"_category":["diffrn_scale_group"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_diffrn_refln_scale_group_code"],"_example":["1","2","3","s1","A","B","c1","c2","c3"],"_definition":["              The code identifying a specific measurement group (e.g. for\n               multi-film or multi-crystal data). The code must match a\n               _diffrn_refln_scale_group_code in the reflection list."]},"diffrn_scale_group_i_net":{"_name":["_diffrn_scale_group_I_net"],"_category":["diffrn_scale_group"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_scale_group_code"],"_enumeration_range":["0.0:"],"_definition":["              The scale for a specific measurement group which is to be\n               multiplied with the net intensity to place all intensities\n               in the _diffrn_refln_ or _refln_ list on a common scale."]},"diffrn_source_[]":{"_name":["_diffrn_source_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _diffrn_source               'rotating anode X-ray tube'\n    _diffrn_source_type          'Rigaku RU-200'\n    _diffrn_source_power         50\n    _diffrn_source_current       180\n    _diffrn_source_size          '8 mm x 0.4 mm broad focus'"],"_example_detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_definition":["              Data items in the DIFFRN_SOURCE category record details of\n               the source of radiation used in the diffraction experiment."]},"diffrn_radiation_source":{"_name":["_diffrn_radiation_source"],"_category":["diffrn_source"],"_type":["char"],"_related_item":["_diffrn_source"],"_related_function":["replace"],"_definition":["              The source of radiation."]},"diffrn_source":{"_name":["_diffrn_source"],"_category":["diffrn_source"],"_type":["char"],"_related_item":["_diffrn_radiation_source"],"_related_function":["alternate"],"_example":["sealed X-ray tube","nuclear reactor","spallation source","electron microscope","rotating-anode X-ray tube","synchrotron"],"_definition":["              The general class of the source of radiation."]},"diffrn_source_current":{"_name":["_diffrn_source_current"],"_category":["diffrn_source"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["mA"],"_units_detail":["milliamperes"],"_definition":["              The current in milliamperes at which the radiation source was\n               operated."]},"diffrn_source_details":{"_name":["_diffrn_source_details"],"_category":["diffrn_source"],"_type":["char"],"_definition":["              A description of special aspects of the source."]},"diffrn_source_power":{"_name":["_diffrn_source_power"],"_category":["diffrn_source"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["kW"],"_units_detail":["kilowatts"],"_definition":["              The power in kilowatts at which the radiation source was\n               operated."]},"diffrn_source_size":{"_name":["_diffrn_source_size"],"_category":["diffrn_source"],"_type":["char"],"_example":["8mm x 0.4 mm fine-focus","broad focus"],"_definition":["              The dimensions of the source as viewed from the sample."]},"diffrn_source_take-off_angle":{"_name":["_diffrn_source_take-off_angle"],"_category":["diffrn_source"],"_type":["numb"],"_enumeration_range":["0:90"],"_units":["degrees"],"_example":["1.53"],"_definition":["              The complement of the angle in degrees between the normal\n               to the surface of the X-ray tube target and the primary\n               X-ray beam for beams generated by traditional X-ray tubes."]},"diffrn_source_target":{"_name":["_diffrn_source_target"],"_category":["diffrn_source"],"_type":["char"],"_enumeration":["H","He","Li","Be","B","C","N","O","F","Ne","Na","Mg","Al","Si","P","S","Cl","Ar","K","Ca","Sc","Ti","V","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr","Rb","Sr","Y","Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I","Xe","Cs","Ba","La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu","Hf","Ta","W","Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn","Fr","Ra","Ac","Th","Pa","U","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No","Lr"],"_definition":["              The chemical element symbol for the X-ray target\n               (usually the anode) used to generate X-rays.\n               This can also be used for spallation sources."]},"diffrn_source_type":{"_name":["_diffrn_source_type"],"_category":["diffrn_source"],"_type":["char"],"_example":["NSLS beamline X8C","Rigaku RU200"],"_definition":["              The make, model or name of the source of radiation."]},"diffrn_source_voltage":{"_name":["_diffrn_source_voltage"],"_category":["diffrn_source"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["kV"],"_units_detail":["kilovolts"],"_definition":["              The voltage in kilovolts at which the radiation source was\n               operated."]},"diffrn_standard_refln_[]":{"_name":["_diffrn_standard_refln_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _diffrn_standard_refln_index_h\n    _diffrn_standard_refln_index_k\n    _diffrn_standard_refln_index_l\n    3 2 4    1 9 1    3 0 10"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the DIFFRN_STANDARD_REFLN category record details\n               about the reflections treated as standards during the measurement\n               of the diffraction intensities.\n\n               Note that these are the individual standard reflections, not the\n               results of the analysis of the standard reflections."]},"diffrn_standard_refln_code":{"_name":["_diffrn_standard_refln_code"],"_category":["diffrn_standard_refln"],"_type":["char"],"_list":["yes"],"_list_link_child":["_diffrn_refln_standard_code"],"_list_reference":["_diffrn_standard_refln_index_"],"_example":["1","2","3","s1","A","B"],"_definition":["              The code identifying a reflection measured as a standard\n               reflection with the indices _diffrn_standard_refln_index_.\n               This is the same code as the  _diffrn_refln_standard_code in\n               the _diffrn_refln_ list."]},"diffrn_standard_refln_index_":{"_name":["_diffrn_standard_refln_index_h","_diffrn_standard_refln_index_k","_diffrn_standard_refln_index_l"],"_category":["diffrn_standard_refln"],"_type":["numb"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              Miller indices of standard reflections used in the diffraction\n               measurement process."]},"diffrn_standards_[]":{"_name":["_diffrn_standards_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _diffrn_standards_number            3\n    _diffrn_standards_interval_time     120\n    _diffrn_standards_decay_%           0"],"_example_detail":["\n     Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the DIFFRN_STANDARDS category record details\n               about the set of standard reflections used to monitor intensity\n               stability during the measurement of diffraction intensities.\n\n               Note that these records describe properties common to the set of\n               standard reflections, not the standard reflections themselves."]},"diffrn_standards_decay_%":{"_name":["_diffrn_standards_decay_%"],"_category":["diffrn_standards"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":[":100"],"_example":["0.5(1)","-1(1)","0.0(2)"],"_example_detail":["represents a decay between 0.2% and 0.8%","                              the change in the standards lies between\n                               a decay of 2% and an increase of 4%","                              the change in the standards lies between a\n                               decay of 0.6% and an increase of 0.6%."],"_definition":["              The percentage decrease in the mean\n               intensity of the set of standard reflections measured at the\n               start of the measurement process and at the finish.  This value\n               usually affords a measure of the overall decay in crystal\n               quality during the diffraction measurement process.  Negative\n               values are used in exceptional instances where the final\n               intensities are greater than the initial ones.  If no\n               measurable decay has occurred, the standard uncertainty should\n               be quoted to indicate the maximum possible value the decay\n               might have.  A range of 3 standard uncertainties is considered\n               possible.  Thus 0.0(1) would indicate a decay of less than\n               0.3% or an enhancement of less than 0.3%."]},"diffrn_standards_interval_":{"_name":["_diffrn_standards_interval_count","_diffrn_standards_interval_time"],"_category":["diffrn_standards"],"_type":["numb"],"_enumeration_range":["0:"],"_definition":["              The number of reflection intensities, or the time in minutes,\n               between the measurement of standard reflection intensities."]},"diffrn_standards_number":{"_name":["_diffrn_standards_number"],"_category":["diffrn_standards"],"_type":["numb"],"_enumeration_range":["0:"],"_definition":["              The number of unique standard reflections used during the\n               measurement of the diffraction intensities."]},"diffrn_standards_scale_sigma":{"_name":["_diffrn_standards_scale_sigma"],"_category":["diffrn_standards"],"_type":["numb"],"_related_item":["_diffrn_standards_scale_u"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_definition":["              The standard uncertainty (e.s.d.) of the individual mean\n               standard scales applied to the intensity data."]},"diffrn_standards_scale_u":{"_name":["_diffrn_standards_scale_u"],"_category":["diffrn_standards"],"_type":["numb"],"_related_item":["_diffrn_standards_scale_sigma"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_definition":["              The standard uncertainty of the individual mean\n               standard scales applied to the intensity data."]},"exptl_[]":{"_name":["_exptl_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _exptl_absorpt_coefficient_mu     0.962\n    _exptl_absorpt_correction_type    psi-scan\n    _exptl_absorpt_process_details\n                               'North, Phillips & Mathews (1968)'\n    _exptl_absorpt_correction_T_min   0.929\n    _exptl_absorpt_correction_T_max   0.997"],"_example_detail":["\n    Example 1 - based on a paper by Steiner [Acta Cryst. (1996), C52,\n                2554-2556]."],"_definition":["              Data items in the EXPTL category record details about the\n               experimental work prior to the intensity measurements and\n               details about the absorption-correction technique employed."]},"exptl_absorpt_coefficient_mu":{"_name":["_exptl_absorpt_coefficient_mu"],"_category":["exptl"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["mm^-1^"],"_units_detail":["reciprocal millimetres"],"_definition":["              The absorption coefficient mu in reciprocal millimetres\n               calculated from the atomic content of the cell, the density and\n               the radiation wavelength."]},"exptl_absorpt_correction_t_":{"_name":["_exptl_absorpt_correction_T_max","_exptl_absorpt_correction_T_min"],"_category":["exptl"],"_type":["numb"],"_enumeration_range":["0.0:1.0"],"_definition":["              The maximum and minimum transmission factors applied to the\n               diffraction pattern measured in this experiment. These\n               factors are also referred to as the absorption correction\n               A or 1/A*. As this value is the one that is applied to\n               the measured intensities, it includes the correction for\n               absorption by the specimen mount and diffractometer as well\n               as by the specimen itself."]},"exptl_absorpt_correction_type":{"_name":["_exptl_absorpt_correction_type"],"_category":["exptl"],"_type":["char"],"_enumeration":["analytical","cylinder","empirical","gaussian","integration","multi-scan","none","numerical","psi-scan","refdelf","sphere"],"_enumeration_detail":["analytical from crystal shape","cylindrical","empirical from intensities","Gaussian from crystal shape","integration from crystal shape","symmetry-related measurements","no absorption correction applied","numerical from crystal shape","psi-scan corrections","refined from delta-F","spherical"],"_definition":["              The absorption-correction type and method. The value 'empirical'\n               should NOT be used unless more detailed information is not\n               available."]},"exptl_absorpt_process_details":{"_name":["_exptl_absorpt_process_details"],"_category":["exptl"],"_type":["char"],"_example":["Tompa analytical","MolEN (Fair, 1990)","(North, Phillips & Mathews, 1968)"],"_definition":["              Description of the absorption process applied to the\n               intensities. A literature reference should be supplied\n               for psi-scan techniques."]},"exptl_crystals_number":{"_name":["_exptl_crystals_number"],"_category":["exptl"],"_type":["numb"],"_enumeration_range":["1:"],"_definition":["              The total number of crystals used for the measurement of\n               intensities."]},"exptl_special_details":{"_name":["_exptl_special_details"],"_category":["exptl"],"_type":["char"],"_definition":["              Any special information about the experimental work prior to the\n               intensity measurements. See also _exptl_crystal_preparation."]},"exptl_transmission_factor_max":{"_name":["_exptl_transmission_factor_max"],"_category":["exptl"],"_type":["numb"],"_type_conditions":["su"],"_enumeration_range":["0.0:1.0"],"_definition":["              The calculated maximum value of the transmission factor for\n               the specimen. Its value does not include the effects of\n               absorption in the specimen mount. The presence of this\n               item does not imply that the structure factors have been\n               corrected for absorption. The applied correction should be\n               given by _exptl_absorpt_correction_T_max."]},"exptl_transmission_factor_min":{"_name":["_exptl_transmission_factor_min"],"_category":["exptl"],"_type":["numb"],"_type_conditions":["su"],"_enumeration_range":["0.0:1.0"],"_definition":["              The calculated minimum value of the transmission factor for\n               the specimen. Its value does not include the effects of\n               absorption in the specimen mount. The presence of this\n               item does not imply that the structure factors have been\n               corrected for absorption. The applied correction should be\n               given by _exptl_absorpt_correction_T_min."]},"exptl_crystal_[]":{"_name":["_exptl_crystal_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _exptl_crystal_description          prism\n    _exptl_crystal_colour               colourless\n    _exptl_crystal_size_max             0.32\n    _exptl_crystal_size_mid             0.27\n    _exptl_crystal_size_min             0.10\n    _exptl_crystal_density_diffrn       1.146\n    _exptl_crystal_density_meas         ?\n    _exptl_crystal_density_method       'not measured'\n    _exptl_crystal_F_000                656","   _exptl_crystal_density_meas_gt       2.5\n    _exptl_crystal_density_meas_lt       5.0","   _exptl_crystal_density_meas_temp_lt 300"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277].","\n    Example 2 - using separate items to define upper and lower\n                limits for a value.","\n    Example 3 - here the density was measured at some\n                    unspecified temperature below room temperature."],"_definition":["              Data items in the EXPTL_CRYSTAL category record details about\n               experimental measurements on the crystal or crystals used,\n               such as shape, size or density."]},"exptl_crystal_colour":{"_name":["_exptl_crystal_colour"],"_category":["exptl_crystal"],"_type":["char"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_related_item":["_exptl_crystal_colour_lustre","_exptl_crystal_colour_modifier","_exptl_crystal_colour_primary"],"_related_function":["alternate","alternate","alternate"],"_example":["dark green"],"_definition":["              The colour of the crystal."]},"exptl_crystal_colour_lustre":{"_name":["_exptl_crystal_colour_lustre"],"_category":["exptl_crystal"],"_type":["char"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration":["metallic","dull","clear"],"_related_item":["_exptl_crystal_colour"],"_related_function":["alternate"],"_definition":["             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal_colour_modifier with\n              _exptl_crystal_colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal_colour_lustre, as in 'metallic-green'."]},"exptl_crystal_colour_modifier":{"_name":["_exptl_crystal_colour_modifier"],"_category":["exptl_crystal"],"_type":["char"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration":["light","dark","whitish","blackish","grayish","brownish","reddish","pinkish","orangish","yellowish","greenish","bluish"],"_related_item":["_exptl_crystal_colour"],"_related_function":["alternate"],"_definition":["             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal_colour_modifier with\n              _exptl_crystal_colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal_colour_lustre, as in 'metallic-green'."]},"exptl_crystal_colour_primary":{"_name":["_exptl_crystal_colour_primary"],"_category":["exptl_crystal"],"_type":["char"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration":["colourless","white","black","gray","brown","red","pink","orange","yellow","green","blue","violet"],"_related_item":["_exptl_crystal_colour"],"_related_function":["alternate"],"_definition":["             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal_colour_modifier with\n              _exptl_crystal_colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal_colour_lustre, as in 'metallic-green'."]},"exptl_crystal_density_diffrn":{"_name":["_exptl_crystal_density_diffrn"],"_category":["exptl_crystal"],"_type":["numb"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration_range":["0.0:"],"_units":["Mgm^-3^"],"_units_detail":["megagrams per cubic metre"],"_definition":["              Density values calculated from the crystal cell and contents. The\n               units are megagrams per cubic metre (grams per cubic centimetre)."]},"exptl_crystal_density_meas":{"_name":["_exptl_crystal_density_meas"],"_category":["exptl_crystal"],"_type":["numb"],"_type_conditions":["esd"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration_range":["0.0:"],"_units":["Mgm^-3^"],"_units_detail":["megagrams per cubic metre"],"_definition":["              Density values measured using standard chemical and physical\n               methods. The units are megagrams per cubic metre (grams per\n               cubic centimetre)."]},"exptl_crystal_density_meas_gt":{"_name":["_exptl_crystal_density_meas_gt"],"_category":["exptl_crystal"],"_type":["numb"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration_range":["0.0:"],"_units":["Mg^-3^"],"_units_detail":["megagrams per cubic metre"],"_related_item":["_exptl_crystal_density_meas"],"_related_function":["alternate"],"_example":["2.5"],"_example_detail":["                              lower limit for the density (only the range\n                               within which the density lies was given in the\n                               original paper)"],"_definition":["              The value above which the density measured using standard\n               chemical and physical methods lies. The units are megagrams\n               per cubic metre (grams per cubic centimetre).\n               _exptl_crystal_density_meas_gt and\n               _exptl_crystal_density_meas_lt should not be used to\n               report new experimental work, for which\n               _exptl_crystal_density_meas should be used. These items\n               are intended for use in reporting information in\n               existing databases and archives which would be misleading if\n               reported under _exptl_crystal_density_meas."]},"exptl_crystal_density_meas_lt":{"_name":["_exptl_crystal_density_meas_lt"],"_category":["exptl_crystal"],"_type":["numb"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration_range":["0.0:"],"_units":["Mg^-3^"],"_units_detail":["megagrams per cubic metre"],"_related_item":["_exptl_crystal_density_meas"],"_related_function":["alternate"],"_example":["1.0","5.0"],"_example_detail":["specimen floats in water","                              upper limit for the density (only the range\n                               within which the density lies was given in the\n                               original paper)"],"_definition":["              The value below which the density measured using standard\n               chemical and physical methods lies. The units are megagrams\n               per cubic metre (grams per cubic centimetre).\n               _exptl_crystal_density_meas_gt and\n               _exptl_crystal_density_meas_lt should not be used to\n               report new experimental work, for which\n               _exptl_crystal_density_meas should be used. These items\n               are intended for use in reporting information in\n               existing databases and archives which would be misleading if\n               reported under _exptl_crystal_density_meas."]},"exptl_crystal_density_meas_temp":{"_name":["_exptl_crystal_density_meas_temp"],"_category":["exptl_crystal"],"_type":["numb"],"_type_conditions":["esd"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_definition":["              Temperature in kelvins at which _exptl_crystal_density_meas\n               was determined."]},"exptl_crystal_density_meas_temp_gt":{"_name":["_exptl_crystal_density_meas_temp_gt"],"_category":["exptl_crystal"],"_type":["numb"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_related_item":["_exptl_crystal_density_meas_temp"],"_related_function":["alternate"],"_definition":["              Temperature in kelvins above which _exptl_crystal_density_meas\n               was determined. _exptl_crystal_density_meas_temp_gt and\n               _exptl_crystal_density_meas_temp_lt should not be used for\n               reporting new work, for which the correct temperature of\n               measurement should be given. These items are intended for\n               use in reporting information stored in databases\n               or archives which would be misleading if reported under\n               _exptl_crystal_density_meas_temp."]},"exptl_crystal_density_meas_temp_lt":{"_name":["_exptl_crystal_density_meas_temp_lt"],"_category":["exptl_crystal"],"_type":["numb"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_related_item":["_exptl_crystal_density_meas_temp"],"_related_function":["alternate"],"_example":["300"],"_example_detail":["                               The density was measured at some unspecified\n                                temperature below room temperature."],"_definition":["              Temperature in kelvins below which _exptl_crystal_density_meas\n               was determined. _exptl_crystal_density_meas_temp_gt and\n               _exptl_crystal_density_meas_temp_lt should not be used for\n               reporting new work, for which the correct temperature of\n               measurement should be given. These items are intended for\n               use in reporting information stored in databases\n               or archives which would be misleading if reported under\n               _exptl_crystal_density_meas_temp."]},"exptl_crystal_density_method":{"_name":["_exptl_crystal_density_method"],"_category":["exptl_crystal"],"_type":["char"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_example":["flotation in aqueous KI","not measured","Berman density torsion balance"],"_definition":["              The method used to measure _exptl_crystal_density_meas."]},"exptl_crystal_description":{"_name":["_exptl_crystal_description"],"_category":["exptl_crystal"],"_type":["char"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_definition":["              A description of the quality and habit of the crystal.\n               The crystal dimensions should not normally be reported here;\n               use instead _exptl_crystal_size_ for the gross dimensions of\n               the crystal and _exptl_crystal_face_ to describe the\n               relationship between individual faces."]},"exptl_crystal_f_000":{"_name":["_exptl_crystal_F_000"],"_category":["exptl_crystal"],"_type":["numb"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_definition":["              The expression for a structure factor evaluated in the\n               zeroth-order case h = k = l = 0, F(000). This may contain\n               dispersion contributions and is calculated as\n\n               F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^\n\n               f~r~   = real part of the scattering factors at theta = 0\n               f~i~   = imaginary part of the scattering factors at theta = 0\n\n                        the sum is taken over each atom in the unit cell\n\n               For X-rays, non-dispersive F(000) is a positive number\n               and counts the effective number of electrons in the unit cell;\n               for neutrons, non-dispersive F(000) (which may be negative)\n               counts the total nuclear scattering power in the unit cell. See\n                  http://reference.iucr.org/dictionary/F(000)"]},"exptl_crystal_id":{"_name":["_exptl_crystal_id"],"_category":["exptl_crystal"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_diffrn_refln_crystal_id","_refln_crystal_id"],"_definition":["              Code identifying each crystal if multiple crystals are used. It\n               is used to link with _diffrn_refln_crystal_id in the intensity\n               measurements and with _refln_crystal_id in the _refln_ list."]},"exptl_crystal_preparation":{"_name":["_exptl_crystal_preparation"],"_category":["exptl_crystal"],"_type":["char"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_example":["mounted in an argon-filled quartz capillary"],"_definition":["              Details of crystal growth and preparation of the crystal (e.g.\n               mounting) prior to the intensity measurements."]},"exptl_crystal_pressure_history":{"_name":["_exptl_crystal_pressure_history"],"_category":["exptl_crystal"],"_type":["char"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_definition":["              Relevant details concerning the pressure history of the\n               sample."]},"exptl_crystal_recrystallization_method":{"_name":["_exptl_crystal_recrystallization_method"],"_category":["exptl_crystal"],"_type":["char"],"_definition":["              Describes the method used to recrystallize the sample.\n               Sufficient details should be given for the procedure to be\n               repeated.  The temperature or temperatures should be given as\n               well as details of the solvent, flux or carrier gas with\n               concentrations or pressures and ambient atmosphere."]},"exptl_crystal_size_":{"_name":["_exptl_crystal_size_length","_exptl_crystal_size_max","_exptl_crystal_size_mid","_exptl_crystal_size_min","_exptl_crystal_size_rad"],"_category":["exptl_crystal"],"_type":["numb"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_enumeration_range":["0.0:"],"_units":["mm"],"_units_detail":["millimetres"],"_definition":["              The maximum, medial and minimum dimensions in millimetres of\n               the crystal. If the crystal is a sphere, then the *_rad item is\n               its radius. If the crystal is a cylinder, then the *_rad item\n               is its radius and the *_length item is its length. These may\n               appear in a list with _exptl_crystal_id if multiple crystals\n               are used in the experiment."]},"exptl_crystal_thermal_history":{"_name":["_exptl_crystal_thermal_history"],"_category":["exptl_crystal"],"_type":["char"],"_list":["both"],"_list_reference":["_exptl_crystal_id"],"_definition":["              Relevant details concerning the thermal history of the\n               sample."]},"exptl_crystal_face_[]":{"_name":["_exptl_crystal_face_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _exptl_crystal_face_index_h\n    _exptl_crystal_face_index_k\n    _exptl_crystal_face_index_l\n    _exptl_crystal_face_perp_dist\n         0   -1   -2    .18274\n         1    0   -2    .17571\n        -1    1   -2    .17845\n        -2    1    0    .21010\n        -1    0    2    .18849\n         1   -1    2    .20605\n         2   -1    0    .24680\n        -1    2    0    .19688\n         0    1    2    .15206"],"_example_detail":["\n    Example 1 - based on structure PAWD2 of Vittal & Dean [Acta\n                Cryst. (1996), C52, 1180-1182]."],"_definition":["              Data items in the EXPTL_CRYSTAL_FACE category record details\n               of the crystal faces."]},"exptl_crystal_face_diffr_":{"_name":["_exptl_crystal_face_diffr_chi","_exptl_crystal_face_diffr_kappa","_exptl_crystal_face_diffr_phi","_exptl_crystal_face_diffr_psi"],"_category":["exptl_crystal_face"],"_type":["numb"],"_list":["yes"],"_list_reference":["_exptl_crystal_face_index_"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              The goniometer angle settings in degrees when the perpendicular\n               to the specified crystal face is aligned along a specified\n               direction (e.g. the bisector of the incident and reflected beams\n               in an optical goniometer).\n"]},"exptl_crystal_face_index_":{"_name":["_exptl_crystal_face_index_h","_exptl_crystal_face_index_k","_exptl_crystal_face_index_l"],"_category":["exptl_crystal_face"],"_type":["numb"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              Miller indices of the crystal face associated with the value\n               _exptl_crystal_face_perp_dist."]},"exptl_crystal_face_perp_dist":{"_name":["_exptl_crystal_face_perp_dist"],"_category":["exptl_crystal_face"],"_type":["numb"],"_list":["yes"],"_list_reference":["_exptl_crystal_face_index_"],"_enumeration_range":["0.0:"],"_units":["mm"],"_units_detail":["millimetres"],"_definition":["              The perpendicular distance in millimetres from the face to the\n               centre of rotation of the crystal."]},"geom_[]":{"_name":["_geom_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n        _geom_special_details\n    ;  All esds (except the esd in the dihedral angle between\n       two l.s. planes) are estimated using the full covariance\n       matrix. The cell esds are taken into account individually\n       in the estimation of esds in distances, angles and\n       torsion angles; correlations between esds in cell\n       parameters are only used when they are defined by crystal\n       symmetry. An approximate (isotropic) treatment of cell\n       esds is used for estimating esds involving l.s. planes.\n    ;"],"_example_detail":["\n    Example 1 - based on data set bagan of Yamane & DiSalvo [Acta\n                Cryst. (1996), C52, 760-761]."],"_definition":["              Data items in the GEOM and related (GEOM_ANGLE,\n               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION)\n               categories record details about the molecular and crystal\n               geometry as calculated from the ATOM,\n               CELL and SYMMETRY data.\n\n               Geometry data are usually redundant, in that they can be\n               calculated from other more fundamental quantities in the data\n               block. However, they serve the dual purposes of providing a\n               check on the correctness of both sets of data and of enabling\n               the most important geometric data to be identified for\n               publication by setting the appropriate publication flag."]},"geom_special_details":{"_name":["_geom_special_details"],"_category":["geom"],"_type":["char"],"_definition":["              The description of geometrical information not covered by the\n               existing data names in the geometry categories, such as\n               least-squares planes."]},"geom_angle_[]":{"_name":["_geom_angle_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _geom_angle_atom_site_label_1\n    _geom_angle_atom_site_label_2\n    _geom_angle_atom_site_label_3\n    _geom_angle\n    _geom_angle_site_symmetry_1\n    _geom_angle_site_symmetry_2\n    _geom_angle_site_symmetry_3\n    _geom_angle_publ_flag\n     C2  O1  C5   111.6(2)  1_555  1_555  1_555  yes\n     O1  C2  C3   110.9(2)  1_555  1_555  1_555  yes\n     O1  C2  O21  122.2(3)  1_555  1_555  1_555  yes\n     C3  C2  O21  127.0(3)  1_555  1_555  1_555  yes\n     C2  C3  N4   101.3(2)  1_555  1_555  1_555  yes\n     C2  C3  C31  111.3(2)  1_555  1_555  1_555  yes\n     C2  C3  H3   107(1)    1_555  1_555  1_555  no\n     N4  C3  C31  116.7(2)  1_555  1_555  1_555  yes\n    # - - - - data truncated for brevity - - - -"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the GEOM_ANGLE category record details about the\n               bond angles as calculated from the ATOM,\n               CELL and SYMMETRY data."]},"geom_angle":{"_name":["_geom_angle"],"_category":["geom_angle"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_angle_atom_site_label_"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              Angle in degrees defined by the three sites\n               _geom_angle_atom_site_label_1, *_2 and *_3. The site at *_2\n               is at the apex of the angle."]},"geom_angle_atom_site_label_":{"_name":["_geom_angle_atom_site_label_1","_geom_angle_atom_site_label_2","_geom_angle_atom_site_label_3"],"_category":["geom_angle"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The labels of the three atom sites which define the angle\n               given by _geom_angle. These must match labels specified as\n               _atom_site_label in the atom list. Label 2 identifies the site at\n               the apex of the angle."]},"geom_angle_publ_flag":{"_name":["_geom_angle_publ_flag"],"_category":["geom_angle"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_angle_atom_site_label_"],"_enumeration":["no","n","yes","y"],"_enumeration_detail":["do not include angle in special list","abbreviation for \"no\"","do include angle in special list","abbreviation for \"yes\""],"_enumeration_default":["no"],"_definition":["              This code signals whether the angle is referred to in a\n               publication or should be placed in a table of significant\n               angles."]},"geom_angle_site_symmetry_":{"_name":["_geom_angle_site_symmetry_1","_geom_angle_site_symmetry_2","_geom_angle_site_symmetry_3"],"_category":["geom_angle"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_angle_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the angle. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"geom_bond_[]":{"_name":["_geom_bond_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _geom_bond_atom_site_label_1\n    _geom_bond_atom_site_label_2\n    _geom_bond_distance\n    _geom_bond_site_symmetry_1\n    _geom_bond_site_symmetry_2\n    _geom_bond_publ_flag\n      O1  C2   1.342(4)  1_555  1_555  yes\n      O1  C5   1.439(3)  1_555  1_555  yes\n      C2  C3   1.512(4)  1_555  1_555  yes\n      C2  O21  1.199(4)  1_555  1_555  yes\n      C3  N4   1.465(3)  1_555  1_555  yes\n      C3  C31  1.537(4)  1_555  1_555  yes\n      C3  H3   1.00(3)   1_555  1_555  no\n      N4  C5   1.472(3)  1_555  1_555  yes\n    # - - - - data truncated for brevity - - - -","\n    loop_\n    _geom_bond_atom_site_label_1\n    _geom_bond_atom_site_label_2\n    _geom_bond_distance\n    _geom_bond_multiplicity\n    Ca1   F1   2.495(9)    1\n    Ca1   F2   2.291(10)   2\n    Ca1   F2   2.391(11)   2\n    Ca1   F3   2.214(11)   2\n    Cr1   F1   1.940(11)   2\n    Cr1   F2   1.918(9)    2\n    Cr1   F3   1.848(10)   2","\n    loop_\n    _geom_bond_atom_site_label_1\n    _geom_bond_atom_site_label_2\n    _geom_bond_site_symmetry_2\n    _geom_bond_distance\n    _geom_bond_multiplicity\n    Ca1   F1   1_555  2.495(9)    1\n    Ca1   F2   1_555  2.291(10)   2\n    Ca1   F2   2_555  2.291(10)   0\n    Ca1   F2   3_565  2.391(11)   2\n    Ca1   F2   4_555  2.391(11)   0\n    Ca1   F3   2_545  2.214(11)   2\n    Ca1   F3   5_555  2.214(11)   0\n    Cr1   F1   1_555  1.940(11)   2\n    Cr1   F1   2_555  1.940(11)   0\n    Cr1   F2   1_555  1.918(9)    2\n    Cr1   F2   2_555  1.918(9)    0\n    Cr1   F3   1_555  1.848(10)   2\n    Cr1   F3   2_555  1.848(10)   0"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277].","\n    Example 2 - An example showing a listing of only symmetry-unique bonds.\n                In high-symmetry structures when many bonds are related by\n                symmetry, it may not be necessary or desirable to list all\n                the bonds in the environment of the first named atom. Some\n                users may wish to give only the symmetry-independent\n                distances and supply a multiplicity to indicate how many\n                such bonds are found in the atomic environment.","\n    Example 3 - The same structure as in Example 2, but where the\n                multiplicity is given with a full bond list. Note the\n                use of a value of 0 for _geom_bond_multiplicity in\n                such a case."],"_definition":["              Data items in the GEOM_BOND category record details about\n               bonds as calculated from the ATOM, CELL\n               and SYMMETRY data."]},"geom_bond_atom_site_label_":{"_name":["_geom_bond_atom_site_label_1","_geom_bond_atom_site_label_2"],"_category":["geom_bond"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The labels of two atom sites that form a bond. These must match\n               labels specified as _atom_site_label in the atom list."]},"geom_bond_distance":{"_name":["_geom_bond_distance"],"_category":["geom_bond"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_bond_atom_site_label_"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The intramolecular bond distance in angstroms."]},"geom_bond_multiplicity":{"_name":["_geom_bond_multiplicity"],"_category":["geom_bond"],"_type":["numb"],"_list":["yes"],"_list_reference":["_geom_bond_atom_site_label_"],"_enumeration_range":["0:"],"_enumeration_default":["1"],"_definition":["              The number of times the given bond appears in the environment\n               of the atoms labelled _geom_bond_atom_site_label_1. In cases\n               where the full list of bonds is given, one of the series of\n               equivalent bonds may be assigned the appropriate multiplicity\n               while the others are assigned a value of 0."]},"geom_bond_publ_flag":{"_name":["_geom_bond_publ_flag"],"_category":["geom_bond"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_bond_atom_site_label_"],"_enumeration":["no","n","yes","y"],"_enumeration_detail":["do not include bond in special list","abbreviation for \"no\"","do include bond in special list","abbreviation for \"yes\""],"_enumeration_default":["no"],"_definition":["              This code signals whether the bond distance is referred to in a\n               publication or should be placed in a list of significant bond\n               distances."]},"geom_bond_site_symmetry_":{"_name":["_geom_bond_site_symmetry_1","_geom_bond_site_symmetry_2"],"_category":["geom_bond"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_bond_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the bond. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"geom_bond_valence":{"_name":["_geom_bond_valence"],"_category":["geom_bond"],"_type":["numb"],"_list":["yes"],"_list_reference":["_geom_bond_atom_site_label_"],"_definition":["              The bond valence calculated from _geom_bond_distance."]},"geom_contact_[]":{"_name":["_geom_contact_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n     _geom_contact_atom_site_label_1\n     _geom_contact_atom_site_label_2\n     _geom_contact_distance\n     _geom_contact_site_symmetry_1\n     _geom_contact_site_symmetry_2\n     _geom_contact_publ_flag\n     O(1)  O(2)     2.735(3)  .  .  yes\n     H(O1) O(2)     1.82      .  .  no"],"_example_detail":["\n    Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne\n                [Acta Cryst. (1992), C48, 2262-2264]."],"_definition":["              Data items in the GEOM_CONTACT category record details about\n               interatomic contacts as calculated from the\n               ATOM, CELL and SYMMETRY data."]},"geom_contact_atom_site_label_":{"_name":["_geom_contact_atom_site_label_1","_geom_contact_atom_site_label_2"],"_category":["geom_contact"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The labels of two atom sites that are within contact distance.\n               The labels must match _atom_site_label codes in the atom list."]},"geom_contact_distance":{"_name":["_geom_contact_distance"],"_category":["geom_contact"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_contact_atom_site_label_"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The interatomic contact distance in angstroms."]},"geom_contact_publ_flag":{"_name":["_geom_contact_publ_flag"],"_category":["geom_contact"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_contact_atom_site_label_"],"_enumeration":["no","n","yes","y"],"_enumeration_detail":["do not include distance in special list","abbreviation for \"no\"","do include distance in special list","abbreviation for \"yes\""],"_enumeration_default":["no"],"_definition":["              This code signals whether the contact distance is referred to\n               in a publication or should be placed in a list of significant\n               contact distances."]},"geom_contact_site_symmetry_":{"_name":["_geom_contact_site_symmetry_1","_geom_contact_site_symmetry_2"],"_category":["geom_contact"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_contact_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the contact. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"geom_hbond_[]":{"_name":["_geom_hbond_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _geom_hbond_atom_site_label_D\n    _geom_hbond_atom_site_label_H\n    _geom_hbond_atom_site_label_A\n    _geom_hbond_distance_DH\n    _geom_hbond_distance_HA\n    _geom_hbond_distance_DA\n    _geom_hbond_angle_DHA\n    _geom_hbond_publ_flag\n\n    N6   HN6  OW   0.888(8)  1.921(12)  2.801(8)  169.6(8)  yes\n    OW   HO2  O7   0.917(6)  1.923(12)  2.793(8)  153.5(8)  yes\n    OW   HO1  N10  0.894(8)  1.886(11)  2.842(8)  179.7(9)  yes"],"_example_detail":["\n    Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer,\n                Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779]."],"_definition":["              Data items in the GEOM_HBOND category record details about\n               hydrogen bonds as calculated from the ATOM,\n               CELL and SYMMETRY data."]},"geom_hbond_angle_dha":{"_name":["_geom_hbond_angle_DHA"],"_category":["geom_hbond"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_hbond_atom_site_label_"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              Angle in degrees defined by the three sites\n               _geom_hbond_atom_site_label_D, *_H and *_A. The site at *_H\n               (the hydrogen atom participating in the interaction) is at\n               the apex of the angle."]},"geom_hbond_atom_site_label_":{"_name":["_geom_hbond_atom_site_label_D","_geom_hbond_atom_site_label_H","_geom_hbond_atom_site_label_A"],"_category":["geom_hbond"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The labels of three atom sites (respectively, the donor atom,\n               hydrogen atom and acceptor atom) participating in a hydrogen\n               bond. These must match labels specified as _atom_site_label\n               in the atom list."]},"geom_hbond_distance_":{"_name":["_geom_hbond_distance_DH","_geom_hbond_distance_HA","_geom_hbond_distance_DA"],"_category":["geom_hbond"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_hbond_atom_site_label_"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              Distances in angstroms between the donor and hydrogen (*_DH),\n               hydrogen and acceptor (*_HA) and donor and acceptor (*_DA)\n               sites in a hydrogen bond."]},"geom_hbond_publ_flag":{"_name":["_geom_hbond_publ_flag"],"_category":["geom_hbond"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_hbond_atom_site_label_"],"_enumeration":["no","n","yes","y"],"_enumeration_detail":["do not include bond in special list","abbreviation for \"no\"","do include bond in special list","abbreviation for \"yes\""],"_enumeration_default":["no"],"_definition":["              This code signals whether the hydrogen-bond information\n               is referred to in a publication or should be placed in a\n               table of significant hydrogen-bond geometry."]},"geom_hbond_site_symmetry_":{"_name":["_geom_hbond_site_symmetry_D","_geom_hbond_site_symmetry_H","_geom_hbond_site_symmetry_A"],"_category":["geom_hbond"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_hbond_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the hydrogen bond. These\n               translations (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"geom_torsion_[]":{"_name":["_geom_torsion_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n     _geom_torsion_atom_site_label_1\n     _geom_torsion_atom_site_label_2\n     _geom_torsion_atom_site_label_3\n     _geom_torsion_atom_site_label_4\n     _geom_torsion\n     _geom_torsion_site_symmetry_1\n     _geom_torsion_site_symmetry_2\n     _geom_torsion_site_symmetry_3\n     _geom_torsion_site_symmetry_4\n     _geom_torsion_publ_flag\n     C(9)  O(2)  C(7)   C(2)    71.8(2)  .  .  .  .      yes\n     C(7)  O(2)  C(9)   C(10) -168.0(3)  .  .  .  2_666  yes\n     C(10) O(3)  C(8)   C(6)  -167.7(3)  .  .  .  .      yes\n     C(8)  O(3)  C(10)  C(9)   -69.7(2)  .  .  .  2_666  yes\n     O(1)  C(1)  C(2)   C(3)  -179.5(4)  .  .  .  .      no\n     O(1)  C(1)  C(2)   C(7)    -0.6(1)  .  .  .  .      no"],"_example_detail":["\n     Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne\n                [Acta Cryst. (1992), C48, 2262-2264]."],"_definition":["              Data items in the GEOM_TORSION category record details about\n               interatomic torsion angles as calculated from\n               the ATOM, CELL and SYMMETRY data."]},"geom_torsion":{"_name":["_geom_torsion"],"_category":["geom_torsion"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_torsion_atom_site_label_"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              The torsion angle in degrees bounded by the four atom sites\n               identified by the _geom_torsion_atom_site_label_ codes. These\n               must match labels specified as _atom_site_label in the atom list.\n               The torsion-angle definition should be that of Klyne and Prelog.\n\n               Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523."]},"geom_torsion_atom_site_label_":{"_name":["_geom_torsion_atom_site_label_1","_geom_torsion_atom_site_label_2","_geom_torsion_atom_site_label_3","_geom_torsion_atom_site_label_4"],"_category":["geom_torsion"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The labels of the four atom sites which define the torsion angle\n               specified by _geom_torsion. These must match codes specified as\n               _atom_site_label in the atom list. The torsion-angle definition\n               should be that of Klyne and Prelog. The vector direction\n               *_label_2 to *_label_3 is the viewing direction, and the torsion\n               angle is the angle of twist required to superimpose the\n               projection of the vector between site 2 and site 1 onto the\n               projection of the vector between site 3 and site 4. Clockwise\n               torsions are positive, anticlockwise torsions are negative.\n\n               Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523."]},"geom_torsion_publ_flag":{"_name":["_geom_torsion_publ_flag"],"_category":["geom_torsion"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_torsion_atom_site_label_"],"_enumeration":["no","n","yes","y"],"_enumeration_detail":["do not include angle in special list","abbreviation for \"no\"","do include angle in special list","abbreviation for \"yes\""],"_enumeration_default":["no"],"_definition":["              This code signals whether the torsion angle is referred to in a\n               publication or should be placed in a table of significant\n               torsion angles."]},"geom_torsion_site_symmetry_":{"_name":["_geom_torsion_site_symmetry_1","_geom_torsion_site_symmetry_2","_geom_torsion_site_symmetry_3","_geom_torsion_site_symmetry_4"],"_category":["geom_torsion"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_torsion_atom_site_label_"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry-equivalent\n               position number 'n' and the cell translation number 'klm'.\n               These numbers are combined to form the code 'n klm' or n_klm.\n               The character string n_klm is composed as follows:\n\n               n refers to the symmetry operation that is applied to the\n               coordinates stored in _atom_site_fract_x, _atom_site_fract_y\n               and _atom_site_fract_z. It must match a number given in\n               _space_group_symop_id.\n\n               k, l and m refer to the translations that are subsequently\n               applied to the symmetry-transformed coordinates to generate\n               the atom used in calculating the angle. These translations\n               (x,y,z) are related to (k,l,m) by the relations\n                    k = 5 + x\n                    l = 5 + y\n                    m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided."]},"journal_[]":{"_name":["_journal_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _journal_date_recd_electronic     91-04-15\n    _journal_date_from_coeditor       91-04-18\n    _journal_date_accepted            91-04-18\n    _journal_date_printers_first      91-08-07\n    _journal_date_proofs_out          91-08-07\n    _journal_coeditor_code            HL0007\n    _journal_techeditor_code          C910963\n    _journal_coden_ASTM               ACSCEE\n    _journal_name_full        'Acta Crystallographica Section C'\n    _journal_year                     1991\n    _journal_volume                   47\n    _journal_issue                    NOV91\n    _journal_page_first               2276\n    _journal_page_last                2277"],"_example_detail":["\n    Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith\n                & Tozer (1991). Acta Cryst. C47, 2276-2277]."],"_definition":["              Data items in the JOURNAL category record details about the\n               book-keeping by the journal staff when processing\n               a CIF submitted for publication.\n\n               The creator of a CIF will not normally specify these data items.\n               The data names are not defined in the dictionary because they are\n               for journal use only."]},"journal_":{"_name":["_journal_coden_ASTM","_journal_coden_Cambridge","_journal_coeditor_address","_journal_coeditor_code","_journal_coeditor_email","_journal_coeditor_fax","_journal_coeditor_name","_journal_coeditor_notes","_journal_coeditor_phone","_journal_data_validation_number","_journal_date_accepted","_journal_date_from_coeditor","_journal_date_to_coeditor","_journal_date_printers_final","_journal_date_printers_first","_journal_date_proofs_in","_journal_date_proofs_out","_journal_date_recd_copyright","_journal_date_recd_electronic","_journal_date_recd_hard_copy","_journal_issue","_journal_language","_journal_name_full","_journal_page_first","_journal_page_last","_journal_paper_category","_journal_paper_doi","_journal_suppl_publ_number","_journal_suppl_publ_pages","_journal_techeditor_address","_journal_techeditor_code","_journal_techeditor_email","_journal_techeditor_fax","_journal_techeditor_name","_journal_techeditor_notes","_journal_techeditor_phone","_journal_volume","_journal_year"],"_category":["journal"],"_type":["char"],"_definition":["              Data items specified by the journal staff."]},"journal_index_[]":{"_name":["_journal_index_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _journal_index_type\n    _journal_index_term\n    _journal_index_subterm\n      O   C16H19NO4            .\n      S   alkaloids           (-)-norcocaine\n      S   (-)-norcocaine       .\n      S\n    ;  [2R,3S-(2\\b,3\\b)]-methyl\n       3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate\n    ;                          ."],"_example_detail":["\n    Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell\n                [Acta Cryst. (1994), C50, 2067-2069]."],"_definition":["              Data items in the JOURNAL_INDEX category are used to list\n               terms used to generate the journal indexes.\n\n               The creator of a CIF will not normally specify these data items."]},"journal_index_":{"_name":["_journal_index_subterm","_journal_index_term","_journal_index_type"],"_category":["journal_index"],"_type":["char"],"_definition":["             Indexing terms supplied by the journal staff."]},"publ_[]":{"_name":["_publ_[]"],"_category":["category_overview"],"_type":["null"],"_example":["    _publ_section_title\n    ;  trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-\n       1,3-oxazolidin-5-one\n    ;\n\n    _publ_section_abstract\n    ;  The oxazolidinone ring is a shallow envelope\n       conformation with the tert-butyl and iso-butyl groups\n       occupying trans-positions with respect to the ring. The\n       angles at the N atom sum to 356.2\\%, indicating a very\n       small degree of pyramidalization at this atom. This is\n       consistent with electron delocalization between the N\n       atom and the carbonyl centre [N-C=O = 1.374(3)\\%A].\n    ;","    _publ_section_title\n    ;  Hemiasterlin methyl ester\n    ;\n\n    _publ_section_title_footnote\n    ;  IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl-\n       2-methylamino-3-(N-methylbenzo[b]pyrrol-\n       3-yl)butanamido]-3,3-dimethyl-N-methyl-\n       butanamido}-2-hexenoate.\n    ;"],"_example_detail":["\n    Example 1 - based on Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277].","\n    Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick,\n                Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527]."],"_definition":["              Data items in the PUBL category are used when submitting a\n               manuscript for publication. They refer either to the paper as\n               a whole, or to specific named elements within a paper (such as\n               the title and abstract, or the Comment and Experimental\n               sections of Acta Crystallographica Section C). The data items\n               in the PUBL_BODY category should be used for the text\n               of other submissions. Typically, each journal will\n               supply a list of the specific items it requires in its Notes\n               for Authors."]},"publ_contact_author":{"_name":["_publ_contact_author"],"_category":["publ"],"_type":["char"],"_example":["                       Professor George Ferguson\n                        Department of Chemistry and Biochemistry\n                        University of Guelph\n                        Ontario\n                        Canada\n                        N1G 2W1"],"_definition":["              The name and address of the author submitting the manuscript and\n               data block. This is the person contacted by the journal\n               editorial staff. It is preferable to use the separate data items\n               _publ_contact_author_name and _publ_contact_author_address."]},"publ_contact_author_address":{"_name":["_publ_contact_author_address"],"_category":["publ"],"_type":["char"],"_example":["                       Department of Chemistry and Biochemistry\n                        University of Guelph\n                        Ontario\n                        Canada\n                        N1G 2W1"],"_definition":["              The address of the author submitting the manuscript and\n               data block. This is the person contacted by the journal\n               editorial staff."]},"publ_contact_author_email":{"_name":["_publ_contact_author_email"],"_category":["publ"],"_type":["char"],"_example":["name@host.domain.country","bm@iucr.org"],"_definition":["              E-mail address in a form recognizable to international networks.\n               The format of e-mail addresses is given in Section 3.4, Address\n               Specification, of  Internet Message Format, RFC 2822, P. Resnick\n               (Editor), Network Standards Group, April 2001."]},"publ_contact_author_fax":{"_name":["_publ_contact_author_fax"],"_category":["publ"],"_type":["char"],"_example":["12(34)9477334","12()349477334"],"_definition":["              Facsimile telephone number of the author submitting the\n               manuscript and data block.\n\n               The recommended style is the international dialing\n               prefix, followed  by the area code in parentheses, followed by\n               the local number with no spaces. The earlier convention of\n               including the international dialing prefix in parentheses is\n               no longer recommended."]},"publ_contact_author_id_iucr":{"_name":["_publ_contact_author_id_iucr"],"_category":["publ"],"_type":["char"],"_example":["2985"],"_definition":["              Identifier in the IUCr contact database of the author\n               submitting the manuscript and data block. This identifier may\n               be available from the World Directory of Crystallographers\n               (http://wdc.iucr.org)."]},"publ_contact_author_id_orcid":{"_name":["_publ_contact_author_id_orcid"],"_category":["publ"],"_type":["char"],"_example":["0000-0003-0391-0002"],"_definition":["              Identifier in the ORCID Registry of the author submitting\n               the manuscript and data block. ORCID is an open, non-profit,\n               community-driven service to provide a registry of unique\n               researcher identifiers (http://orcid.org)."]},"publ_contact_author_name":{"_name":["_publ_contact_author_name"],"_category":["publ"],"_type":["char"],"_example":["Professor George Ferguson"],"_definition":["              The name of the author submitting the manuscript and\n               data block. This is the person contacted by the journal\n               editorial staff."]},"publ_contact_author_phone":{"_name":["_publ_contact_author_phone"],"_category":["publ"],"_type":["char"],"_example":["12(34)9477330","12()349477330","12(34)9477330x5543"],"_definition":["              Telephone number of the author submitting the manuscript and\n               data block.\n\n               The recommended style is the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number and any extension number prefixed by 'x',\n               with no spaces. The earlier convention of including\n               the international dialing prefix in parentheses is no longer\n               recommended."]},"publ_contact_letter":{"_name":["_publ_contact_letter"],"_category":["publ"],"_type":["char"],"_definition":["              A letter submitted to the journal editor by the contact author."]},"publ_manuscript_creation":{"_name":["_publ_manuscript_creation"],"_category":["publ"],"_type":["char"],"_example":["Tex file created by FrameMaker on a Sun 3/280"],"_definition":["              A description of the word-processor package and computer used to\n               create the word-processed manuscript stored as\n               _publ_manuscript_processed."]},"publ_manuscript_processed":{"_name":["_publ_manuscript_processed"],"_category":["publ"],"_type":["char"],"_definition":["              The full manuscript of a paper (excluding possibly the figures\n               and the tables) output in ASCII characters from a word processor.\n               Information about the generation of this data item must be\n               specified in the data item _publ_manuscript_creation."]},"publ_manuscript_text":{"_name":["_publ_manuscript_text"],"_category":["publ"],"_type":["char"],"_definition":["              The full manuscript of a paper (excluding figures and possibly\n               the tables) output as standard ASCII text."]},"publ_requested_category":{"_name":["_publ_requested_category"],"_category":["publ"],"_type":["char"],"_enumeration":["AD","CI","CM","CO","EI","EM","EO","FA","FI","FM","FO","GI","GM","GO","HI","HM","HO","QI","QM","QO","SC"],"_enumeration_detail":["Addenda and Errata (Acta C, Acta E)","CIF-access paper - inorganic (Acta C) (no longer in use)","CIF-access paper - metal-organic (Acta C) (no longer in use)","CIF-access paper - organic (Acta C)  (no longer in use)","Electronic submission - inorganic (Acta E)","Electronic submission - metal-organic (Acta E)","Electronic submission - organic (Acta E)","Full article","Full submission - inorganic (Acta C)","Full submission - metal-organic (Acta C)","Full submission - organic (Acta C)","Research communications - inorganic compounds (Acta E)","Research communications - metal-organic compounds (Acta E)","Research communications - organic compounds (Acta E)","Data reports - inorganic compounds (Acta E)","Data reports - metal-organic compounds (Acta E)","Data reports - organic compounds (Acta E)","Inorganic compounds (Acta E)","Metal-organic compounds (Acta E)","Organic compounds (Acta E)","Short communication"],"_enumeration_default":["FA"],"_definition":["              The category of paper submitted. For submission to Acta\n               Crystallographica Section C or Acta Crystallographica\n               Section E, ONLY those codes indicated for use with those\n               journals should be used."]},"publ_requested_coeditor_name":{"_name":["_publ_requested_coeditor_name"],"_category":["publ"],"_type":["char"],"_definition":["              The name of the co-editor whom the authors would like to\n               handle the submitted manuscript."]},"publ_requested_journal":{"_name":["_publ_requested_journal"],"_category":["publ"],"_type":["char"],"_definition":["              The name of the journal to which the manuscript is being\n               submitted."]},"publ_section_":{"_name":["_publ_section_title","_publ_section_title_footnote","_publ_section_synopsis","_publ_section_abstract","_publ_section_comment","_publ_section_introduction","_publ_section_experimental","_publ_section_exptl_prep","_publ_section_exptl_refinement","_publ_section_exptl_solution","_publ_section_discussion","_publ_section_acknowledgements","_publ_section_references","_publ_section_related_literature","_publ_section_figure_captions","_publ_section_table_legends","_publ_section_keywords"],"_category":["publ"],"_type":["char"],"_definition":["              The sections of a manuscript if submitted in parts. As\n               an alternative, see _publ_manuscript_text and\n               _publ_manuscript_processed.\n\n               The _publ_section_exptl_prep, _publ_section_exptl_refinement\n               and _publ_section_exptl_solution items are preferred for\n               separating the chemical preparation, refinement and structure\n               solution aspects of the experimental description."]},"publ_author_[]":{"_name":["_publ_author_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _publ_author_name\n    _publ_author_address\n\n         'Willis, Anthony C.'\n    ;    Research School of Chemistry\n         Australian National University\n         GPO Box 4\n         Canberra, ACT\n         Australia    2601\n    ;"],"_example_detail":["\n    Example 1 - based on Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the PUBL_AUTHOR category record details of\n               the authors of a manuscript submitted for publication."]},"publ_author_address":{"_name":["_publ_author_address"],"_category":["publ_author"],"_type":["char"],"_list":["both"],"_list_reference":["_publ_author_name"],"_example":["                       Department\n                        Institute\n                        Street\n                        City and postcode\n                        COUNTRY"],"_definition":["              The address of a publication author. If there is more than one\n               author, this will be looped with _publ_author_name."]},"publ_author_email":{"_name":["_publ_author_email"],"_category":["publ_author"],"_type":["char"],"_list":["both"],"_list_reference":["_publ_author_name"],"_example":["name@host.domain.country","bm@iucr.org"],"_definition":["              The e-mail address of a publication author. If there is more\n               than one author, this will be looped with _publ_author_name.\n               The format of e-mail addresses is given in Section 3.4, Address\n               Specification, of  Internet Message Format, RFC 2822, P. Resnick\n               (Editor), Network Standards Group, April 2001."]},"publ_author_footnote":{"_name":["_publ_author_footnote"],"_category":["publ_author"],"_type":["char"],"_list":["both"],"_list_reference":["_publ_author_name"],"_example":["On leave from U. Western Australia","Also at Department of Biophysics"],"_definition":["              A footnote accompanying an author's name in the list of authors\n               of a paper. Typically indicates sabbatical address, additional\n               affiliations or date of decease."]},"publ_author_id_iucr":{"_name":["_publ_author_id_iucr"],"_category":["publ_author"],"_type":["char"],"_list":["both"],"_example":["2985"],"_definition":["              Identifier in the IUCr contact database of a publication\n               author.  This identifier may be available from the World\n               Directory of Crystallographers (http://wdc.iucr.org)."]},"publ_author_id_orcid":{"_name":["_publ_author_id_orcid"],"_category":["publ_author"],"_type":["char"],"_list":["both"],"_example":["0000-0003-0391-0002"],"_definition":["              Identifier in the ORCID Registry of a publication\n               author. ORCID is an open, non-profit, community-driven\n               service to provide a registry of unique researcher\n               identifiers (http://orcid.org)."]},"publ_author_name":{"_name":["_publ_author_name"],"_category":["publ_author"],"_type":["char"],"_list":["both"],"_list_mandatory":["yes"],"_example":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A.","M\\\"uller, H.A.","Ross II, C.R."],"_definition":["              The name of a publication author. If there are multiple authors,\n               this will be looped with _publ_author_address. The family\n               name(s), followed by a comma and including any dynastic\n               components, precedes the first names or initials."]},"publ_body_[]":{"_name":["_publ_body_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _publ_body_element\n    _publ_body_label\n    _publ_body_title\n    _publ_body_format\n    _publ_body_contents\n\n         section   1         Introduction                    cif\n    ; X-ray diffraction from a crystalline material provides\n      information on the thermally and spatially averaged\n      electron density in the crystal...\n    ;\n         section   2         Theory                           tex\n    ; In the rigid-atom approximation, the dynamic electron\n      density of an atom is described by the convolution\n      product of the static atomic density and a probability\n      density function,\n      $\\rho_{dyn}(\\bf r) = \\rho_{stat}(\\bf r) * P(\\bf r). \\eqno(1)$\n    ;","\n    loop_\n    _publ_body_element\n    _publ_body_label\n    _publ_body_title\n    _publ_body_contents\n\n         section     3\n    ; The two-channel method for retrieval of the deformation\n      electron density\n    ;\n         .\n         subsection  3.1  'The two-channel entropy S[\\D\\r(r)]'\n    ; As the wide dynamic range involved in the total electron\n      density...\n    ;\n         subsection  3.2\n    'Uniform vs informative prior model densities'        .\n         subsubsection  3.2.1  'Use of uniform models'\n    ; Straightforward algebra leads to expressions analogous\n      to...\n    ;"],"_example_detail":["\n    Example 1 - based on a paper by R. Restori & D. Schwarzenbach\n                [Acta Cryst. (1996), A52, 369-378].","\n    Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens\n                [Acta Cryst. (1996), A52, 397-407]."],"_definition":["              Data items in the PUBL_BODY category permit the labelling of\n               different text sections within the body of a paper.\n               Note that these should not be used in a paper which has\n               a standard format with sections tagged by specific data names\n               (such as in Acta Crystallographica Section C). Typically,\n               each journal will supply a list of the specific items it\n               requires in its Notes for Authors."]},"publ_body_contents":{"_name":["_publ_body_contents"],"_category":["publ_body"],"_type":["char"],"_list":["yes"],"_list_reference":["_publ_body_label"],"_definition":["              A text section of a paper."]},"publ_body_element":{"_name":["_publ_body_element"],"_category":["publ_body"],"_type":["char"],"_list":["yes"],"_list_reference":["_publ_body_label"],"_enumeration":["section","subsection","subsubsection","appendix","footnote"],"_definition":["              The functional role of the associated text section."]},"publ_body_format":{"_name":["_publ_body_format"],"_category":["publ_body"],"_type":["char"],"_list":["yes"],"_list_reference":["_publ_body_label"],"_enumeration":["ascii","cif","latex","rtf","sgml","tex","troff"],"_enumeration_detail":["no coding for special symbols","CIF convention","LaTeX","Rich Text Format","SGML (ISO 8879)","TeX","troff or nroff"],"_enumeration_default":["cif"],"_definition":["              Code indicating the appropriate typesetting conventions\n               for accented characters and special symbols in the text\n               section."]},"publ_body_label":{"_name":["_publ_body_label"],"_category":["publ_body"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_uniqueness":["_publ_body_element"],"_example":["1","1.1","2.1.3"],"_definition":["              Code identifying the section of text. The combination of this\n               with _publ_body_element must be unique."]},"publ_body_title":{"_name":["_publ_body_title"],"_category":["publ_body"],"_type":["char"],"_list":["yes"],"_list_reference":["_publ_body_label"],"_definition":["              Title of the associated section of text."]},"publ_manuscript_incl_[]":{"_name":["_publ_manuscript_incl_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _publ_manuscript_incl_extra_item\n    _publ_manuscript_incl_extra_info\n    _publ_manuscript_incl_extra_defn\n    #\n    # Include Hydrogen Bonding Geometry Description\n    # =============================================\n    # Name                             explanation    standard?\n    # ----                             -----------    ---------\n      '_geom_hbond_atom_site_label_D'  'H-bond donor'     yes\n      '_geom_hbond_atom_site_label_H'  'H-bond hydrogen'  yes\n      '_geom_hbond_atom_site_label_A'  'H-bond acceptor'  yes\n      '_geom_hbond_distance_DH'        'H-bond D-H'       yes\n      '_geom_hbond_distance_HA'        'H-bond H...A'     yes\n      '_geom_hbond_distance_DA'        'H-bond D...A'     yes\n      '_geom_hbond_angle_DHA'          'H-bond D-H...A'   yes\n","\n    loop_\n    _publ_manuscript_incl_extra_item\n    _publ_manuscript_incl_extra_info\n    _publ_manuscript_incl_extra_defn\n      '_atom_site_site_symmetry_multiplicity'\n                         'to emphasise special sites'      yes\n      '_chemical_compound_source'\n                         'rare material, unusual source'   yes\n      '_reflns_d_resolution_high'\n                         'limited data is a problem here'  yes\n      '_crystal_magnetic_permeability'\n                         'unusual value for this material'  no"],"_example_detail":["\n    Example 1 - directive to include a hydrogen-bonding table, including\n                cosmetic headings in comments.","\n    Example 2 - hypothetical example including both standard CIF data items\n                and a non-CIF quantity which the author wishes to list."],"_definition":["              Data items in the PUBL_MANUSCRIPT_INCL category allow\n               the authors of a manuscript submitted for publication to list\n               data names that should be added to the standard request list\n               used by the journal printing software. Although these fields are\n               primarily intended to identify CIF data items that the author\n               wishes to include in a published paper, they can also be used\n               to identify data names created so that non-CIF items can be\n               included in the publication. Note that *_item names MUST be\n               enclosed in single quotes."]},"publ_manuscript_incl_extra_defn":{"_name":["_publ_manuscript_incl_extra_defn"],"_category":["publ_manuscript_incl"],"_type":["char"],"_list":["yes"],"_list_reference":["_publ_manuscript_incl_extra_item"],"_enumeration":["no","n","yes","y"],"_enumeration_detail":["not a standard CIF data name","abbreviation for \"no\"","a standard CIF data name","abbreviation for \"yes\""],"_enumeration_default":["yes"],"_definition":["              Flags whether the corresponding data item marked for inclusion\n               in a journal request list is a standard CIF definition or not."]},"publ_manuscript_incl_extra_info":{"_name":["_publ_manuscript_incl_extra_info"],"_category":["publ_manuscript_incl"],"_type":["char"],"_list":["yes"],"_list_reference":["_publ_manuscript_incl_extra_item"],"_definition":["              A short note indicating the reason why the author wishes the\n               corresponding data item marked for inclusion in the journal\n               request list to be published."]},"publ_manuscript_incl_extra_item":{"_name":["_publ_manuscript_incl_extra_item"],"_category":["publ_manuscript_incl"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              Specifies the inclusion of specific data into a manuscript\n               which are not normally requested by the journal. The values\n               of this item are the extra data names (which MUST be enclosed\n               in single quotes) that will be added to the journal request list."]},"refine_[]":{"_name":["_refine_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _refine_special_details     sfls:_F_calc_weight_full_matrix\n\n    _refine_ls_structure_factor_coef   F\n    _refine_ls_matrix_type             full\n    _refine_ls_weighting_scheme        calc\n    _refine_ls_weighting_details      'w=1/(u^2^(F)+0.0004F^2^)'\n    _refine_ls_hydrogen_treatment      refxyz\n    _refine_ls_extinction_method       Zachariasen\n    _refine_ls_extinction_coef         3514(42)\n    _refine_ls_extinction_expression\n    ; Larson, A. C. (1970). \"Crystallographic Computing\", edited\n      by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.\n    ;\n    _refine_ls_abs_structure_details\n    ; The absolute configuration was assigned to agree with that\n      of its precursor l-leucine at the chiral centre C3.\n    ;\n    _refine_ls_number_reflns           1408\n    _refine_ls_number_parameters       272\n    _refine_ls_number_restraints       0\n    _refine_ls_number_constraints      0\n    _refine_ls_R_factor_all            .038\n    _refine_ls_R_factor_gt             .034\n    _refine_ls_wR_factor_all           .044\n    _refine_ls_wR_factor_gt            .042\n    _refine_ls_goodness_of_fit_all    1.462\n    _refine_ls_goodness_of_fit_gt     1.515\n    _refine_ls_shift/su_max            .535\n    _refine_ls_shift/su_mean           .044\n    _refine_diff_density_min          -.108\n    _refine_diff_density_max           .131"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the REFINE category record details about the\n               structure-refinement parameters."]},"refine_diff_density_":{"_name":["_refine_diff_density_max","_refine_diff_density_min","_refine_diff_density_rms"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_units":["e_A^-3^"],"_units_detail":["electrons per cubic angstrom"],"_definition":["              The largest and smallest values and the root-mean-square\n               deviation, in electrons per angstrom cubed, of the final\n               difference electron density. The *_rms value is measured with\n               respect to the arithmetic mean density and is derived from\n               summations over each grid point in the asymmetric unit of\n               the cell. This quantity is useful for assessing the\n               significance of *_min and *_max values, and also for\n               defining suitable contour levels."]},"refine_ls_abs_structure_details":{"_name":["_refine_ls_abs_structure_details"],"_category":["refine"],"_type":["char"],"_definition":["              The nature of the absolute structure and how it was determined."]},"refine_ls_abs_structure_flack":{"_name":["_refine_ls_abs_structure_Flack"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:1.0"],"_definition":["              The measure of absolute structure as defined by Flack (1983).\n\n               For centrosymmetric structures, the only permitted value, if the\n               data name is present, is 'inapplicable', represented by '.' .\n\n               For noncentrosymmetric structures, the value must lie in the\n               99.97% Gaussian confidence interval  -3u =< x =< 1 + 3u and a\n               standard uncertainty (e.s.d.) u must be supplied. The\n               _enumeration_range of 0.0:1.0 is correctly interpreted as\n               meaning (0.0 - 3u) =< x =< (1.0 + 3u).\n\n               Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881."]},"refine_ls_abs_structure_rogers":{"_name":["_refine_ls_abs_structure_Rogers"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["-1.0:1.0"],"_definition":["              The measure of absolute structure as defined by Rogers (1981).\n\n               The value must lie in the 99.97% Gaussian confidence interval\n               -1 -3u =< \\h =< 1 + 3u and a standard uncertainty (e.s.d.) u must\n               be supplied. The _enumeration_range of -1.0:1.0 is correctly\n               interpreted as meaning (-1.0 - 3u) =< \\h =< (1.0 + 3u).\n\n               Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741."]},"refine_ls_d_res_high":{"_name":["_refine_ls_d_res_high"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The smallest value in angstroms of the interplanar spacings\n               of the reflections used in the refinement. This is called\n               the highest resolution."]},"refine_ls_d_res_low":{"_name":["_refine_ls_d_res_low"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The largest value in angstroms of the interplanar spacings\n               of the reflections used in the refinement. This is called\n               the lowest resolution."]},"refine_ls_extinction_coef":{"_name":["_refine_ls_extinction_coef"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_example":["3472(52)"],"_example_detail":["Zachariasen coefficient r* = 0.347(5) E04"],"_definition":["              The extinction coefficient used to calculate the correction\n               factor applied to the structure-factor data. The nature of the\n               extinction coefficient is given in the definitions of\n               _refine_ls_extinction_expression and\n               _refine_ls_extinction_method.\n\n               For the 'Zachariasen' method it is the r* value; for the\n               'Becker-Coppens type 1 isotropic' method it is the 'g' value\n               and for 'Becker-Coppens type 2 isotropic' corrections it is\n               the 'rho' value. Note that the magnitude of these values is\n               usually of the order of 10000.\n\n               Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,\n                     129-147, 148-153.\n                     Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.\n                     Larson, A. C. (1967). Acta Cryst. 23, 664-665."]},"refine_ls_extinction_expression":{"_name":["_refine_ls_extinction_expression"],"_category":["refine"],"_type":["char"],"_example":["                            Larson, A. C. (1970). \"Crystallographic Computing\",\n                             edited by F. R. Ahmed. Eq. (22), p. 292.\n                             Copenhagen: Munksgaard."],"_definition":["              A description of or reference to the extinction-correction\n               equation used to apply the data item _refine_ls_extinction_coef.\n               This information must be sufficient to reproduce the\n               extinction-correction factors applied to the structure factors."]},"refine_ls_extinction_method":{"_name":["_refine_ls_extinction_method"],"_category":["refine"],"_type":["char"],"_enumeration_default":["Zachariasen"],"_example":["B-C type 2 Gaussian isotropic","none"],"_definition":["              A description of the extinction-correction method applied.\n               This description should\n               include information about the correction method, either\n               'Becker-Coppens' or 'Zachariasen'. The latter is sometimes\n               referred to as the 'Larson' method even though it employs\n               Zachariasen's formula.\n\n               The Becker-Coppens procedure is referred to as 'type 1' when\n               correcting secondary extinction dominated by the mosaic spread;\n               as 'type 2' when secondary extinction is dominated by particle\n               size and includes a primary extinction component; and as 'mixed'\n               when there is a mixture of types 1 and 2.\n\n               For the Becker-Coppens method, it is also necessary to set the\n               mosaic distribution as either 'Gaussian' or 'Lorentzian' and\n               the nature of the extinction as 'isotropic' or 'anisotropic'.\n               Note that if either the 'mixed' or 'anisotropic' corrections\n               are applied, the multiple coefficients cannot be contained in\n               *_extinction_coef and must be listed in _refine_special_details.\n\n               Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,\n                     129-147, 148-153.\n                     Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.\n                     Larson, A. C. (1967). Acta Cryst. 23, 664-665."]},"refine_ls_f_calc_details":{"_name":["_refine_ls_F_calc_details"],"_category":["refine"],"_type":["char"],"_example":["Gaussian integration using 16 points","                                Bessel functions expansion up to 5th order.\n                                 Bessel functions estimated accuracy: better\n                                 than 0.001 electrons."],"_definition":["              Details concerning the evaluation of the structure\n               factors using the expression given in\n               _refine_ls_F_calc_formula."]},"refine_ls_f_calc_formula":{"_name":["_refine_ls_F_calc_formula"],"_category":["refine"],"_type":["char"],"_definition":["              Analytical expression used to calculate the structure factors."]},"refine_ls_f_calc_precision":{"_name":["_refine_ls_F_calc_precision"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              This item gives an estimate of the precision resulting\n               from the numerical approximations made during the evaluation\n               of the structure factors using the expression given in\n               _refine_ls_F_calc_formula following the method outlined\n               in _refine_ls_F_calc_details.  For X-ray diffraction the\n               result is given in electrons."]},"refine_ls_goodness_of_fit_all":{"_name":["_refine_ls_goodness_of_fit_all"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_definition":["              The least-squares goodness-of-fit parameter S for all\n               reflections after the final cycle of refinement.\n               Ideally, account should be taken of parameters restrained\n               in the least-squares refinement. See also\n               _refine_ls_restrained_S_ definitions.\n\n                   {  sum { w [ Y(obs) - Y(calc) ]^2^ }  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = the standard uncertainty\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections"]},"refine_ls_goodness_of_fit_gt":{"_name":["_refine_ls_goodness_of_fit_gt"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_related_item":["_refine_ls_goodness_of_fit_obs"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_definition":["              The least-squares goodness-of-fit parameter S for\n               significantly intense reflections (see\n               _reflns_threshold_expression) after the final cycle of\n               refinement. Ideally, account should be taken of parameters\n               restrained in the least-squares refinement. See also\n               _refine_ls_restrained_S_ definitions.\n\n                   {  sum { w [ Y(obs) - Y(calc) ]^2^ }  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = standard uncertainty\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections"]},"refine_ls_goodness_of_fit_obs":{"_name":["_refine_ls_goodness_of_fit_obs"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_related_item":["_refine_ls_goodness_of_fit_gt"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_definition":["              The least-squares goodness-of-fit parameter S for observed\n               reflections (see _reflns_observed_criterion) after the final\n               cycle of refinement. Ideally, account should be taken of\n               parameters restrained in the least-squares refinement. See also\n               _refine_ls_restrained_S_ definitions.\n\n                   {  sum { w [ Y(obs) - Y(calc) ]^2^ }  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = standard uncertainty (e.s.d.)\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections"]},"refine_ls_goodness_of_fit_ref":{"_name":["_refine_ls_goodness_of_fit_ref"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_definition":["              The least-squares goodness-of-fit parameter S for all\n               reflections included in the refinement after the final cycle\n               of refinement. Ideally, account should be taken of parameters\n               restrained in the least-squares refinement. See also\n               _refine_ls_restrained_S_ definitions.\n\n                   {  sum | w | Y(obs) - Y(calc) |^2^ |  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = standard uncertainty\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections"]},"refine_ls_hydrogen_treatment":{"_name":["_refine_ls_hydrogen_treatment"],"_category":["refine"],"_type":["char"],"_enumeration":["refall","refxyz","refU","noref","constr","hetero","heteroxyz","heteroU","heteronoref","hetero-mixed","heteroxyz-mixed","heteroU-mixed","heteronoref-mixed","mixed","undef"],"_enumeration_detail":["refined all H-atom parameters","refined H-atom coordinates only","refined H-atom U's only","no refinement of H-atom parameters","H-atom parameters constrained","                                         H-atom parameters constrained for\n                                          H on C, all H-atom parameters refined\n                                          for H on heteroatoms","                                         H-atom parameters constrained for\n                                          H on C, refined H-atom coordinates\n                                          only for H on heteroatoms","                                         H-atom parameters constrained for\n                                          H on C, refined H-atom U's only\n                                          for H on heteroatoms","                                         H-atom parameters constrained for\n                                          H on C, no refinement of H-atom\n                                          parameters for H on heteroatoms","                                         H-atom parameters constrained for\n                                          H on C and some heteroatoms, all\n                                          H-atom parameters refined\n                                          for H on remaining heteroatoms","                                         H-atom parameters constrained for\n                                          H on C and some heteroatoms, refined\n                                          H-atom coordinates only\n                                          for H on remaining heteroatoms","                                         H-atom parameters constrained for\n                                          H on C and some heteroatoms, refined\n                                          H-atom U's only for H on remaining\n                                          heteroatoms","                                         H-atom parameters constrained for H\n                                          on C and some heteroatoms, no\n                                          refinement of H-atom parameters\n                                          for H on remaining heteroatoms","some constrained, some independent","H-atom parameters not defined"],"_enumeration_default":["undef"],"_definition":["              Treatment of hydrogen atoms in the least-squares refinement."]},"refine_ls_matrix_type":{"_name":["_refine_ls_matrix_type"],"_category":["refine"],"_type":["char"],"_enumeration":["full","fullcycle","atomblock","userblock","diagonal","sparse"],"_enumeration_detail":["full","full with fixed elements per cycle","block diagonal per atom","user-defined blocks","diagonal elements only","selected elements only"],"_enumeration_default":["full"],"_definition":["              Type of matrix used to accumulate the least-squares derivatives."]},"refine_ls_number_constraints":{"_name":["_refine_ls_number_constraints"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0:"],"_enumeration_default":["0"],"_definition":["              The number of constrained (non-refined or dependent) parameters\n               in the least-squares process. These may be due to symmetry or any\n               other constraint process (e.g. rigid-body refinement). See also\n               _atom_site_constraints and _atom_site_refinement_flags. A general\n               description of constraints may appear in _refine_special_details."]},"refine_ls_number_parameters":{"_name":["_refine_ls_number_parameters"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0:"],"_definition":["              The number of parameters refined in the least-squares process.\n               If possible, this number should include some contribution from\n               the restrained parameters. The restrained parameters are\n               distinct from the constrained parameters (where one or more\n               parameters are linearly dependent on the refined value of\n               another). Least-squares restraints often depend on geometry or\n               energy considerations and this makes their direct contribution\n               to this number, and to the goodness-of-fit calculation,\n               difficult to assess."]},"refine_ls_number_reflns":{"_name":["_refine_ls_number_reflns"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0:"],"_definition":["              The number of unique reflections contributing to the\n               least-squares refinement calculation."]},"refine_ls_number_restraints":{"_name":["_refine_ls_number_restraints"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0:"],"_definition":["              The number of restrained parameters. These are parameters which\n               are not directly dependent on another refined parameter.\n               Restrained parameters often involve geometry or energy\n               dependencies.\n               See also _atom_site_constraints and _atom_site_refinement_flags.\n               A general description of refinement constraints may appear in\n               _refine_special_details."]},"refine_ls_r_factor_all":{"_name":["_refine_ls_R_factor_all"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              Residual factor for all reflections satisfying the\n               resolution limits established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low. This is the conventional R\n               factor. See also _refine_ls_wR_factor_ definitions.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the specified reflections"]},"refine_ls_r_factor_gt":{"_name":["_refine_ls_R_factor_gt"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_R_factor_obs"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_definition":["              Residual factor for the reflections (with number given by\n               _reflns_number_gt) judged significantly intense (i.e. satisfying\n               the threshold specified by _reflns_threshold_expression)\n               and included in the refinement. The reflections also satisfy\n               the resolution limits established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low. This is the conventional R\n               factor. See also _refine_ls_wR_factor_ definitions.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the specified reflections"]},"refine_ls_r_factor_obs":{"_name":["_refine_ls_R_factor_obs"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_R_factor_gt"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_definition":["              Residual factor for the reflections classified as 'observed'\n               (see _reflns_observed_criterion) and included in the\n               refinement. The reflections also satisfy the resolution limits\n               established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low. This is the conventional R\n               factor. See also _refine_ls_wR_factor_ definitions.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the specified reflections"]},"refine_ls_r_fsqd_factor":{"_name":["_refine_ls_R_Fsqd_factor"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              Residual factor R(Fsqd), calculated on the squared amplitudes\n               of the observed and calculated structure factors, for\n               significantly intense reflections (satisfying\n               _reflns_threshold_expression) and included in the refinement.\n\n               The reflections also satisfy the resolution limits established\n               by _refine_ls_d_res_high and _refine_ls_d_res_low.\n\n                          sum | F(obs)^2^ - F(calc)^2^ |\n               R(Fsqd) = -------------------------------\n                                  sum F(obs)^2^\n\n               F(obs)^2^  = squares of the observed structure-factor amplitudes\n               F(calc)^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               and the sum is taken over the specified reflections"]},"refine_ls_r_i_factor":{"_name":["_refine_ls_R_I_factor"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              Residual factor R(I) for significantly intense reflections\n               (satisfying _reflns_threshold_expression) and included in\n               the refinement.\n\n               This is most often calculated in Rietveld refinements against\n               powder data, where it is referred to as R~B~ or R~Bragg~.\n\n                       sum | I(obs) - I(calc) |\n               R(I) =  ------------------------\n                              sum | I(obs) |\n\n               I(obs)  = the net observed intensities\n               I(calc) = the net calculated intensities\n\n               and the sum is taken over the specified reflections"]},"refine_ls_restrained_s_all":{"_name":["_refine_ls_restrained_S_all"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              The least-squares goodness-of-fit parameter S' for all\n               reflections after the final cycle of least-squares refinement.\n               This parameter explicitly includes the restraints applied in the\n               least-squares process. See also _refine_ls_goodness_of_fit_\n               definitions.\n\n                    {sum { w [ Y(obs) - Y(calc) ]^2^ }                   }^1/2^\n                    {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }\n               S' = { -------------------------------------------------- }\n                    {            N~ref~ + N~restr~ - N~param~            }\n\n               Y(obs)   = the observed coefficients\n                          (see _refine_ls_structure_factor_coef)\n               Y(calc)  = the calculated coefficients\n                          (see _refine_ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/square of standard uncertainty (e.s.d.)]\n\n               P(calc)  = the calculated restraint values\n               P(targ)  = the target restraint values\n               w~r~     = the restraint weight\n\n               N~ref~   = the number of reflections used in the refinement\n                        (see _refine_ls_number_reflns)\n               N~restr~ = the number of restraints\n                        (see _refine_ls_number_restraints)\n               N~param~ = the number of refined parameters\n                        (see _refine_ls_number_parameters)\n\n               sum     is taken over the specified reflections\n               sum~r~  is taken over the restraints"]},"refine_ls_restrained_s_gt":{"_name":["_refine_ls_restrained_S_gt"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_restrained_S_obs"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_definition":["              The least-squares goodness-of-fit parameter S' for\n               significantly intense reflections (satisfying\n               _reflns_threshold_expression) after the final cycle\n               of least-squares refinement. This parameter explicitly includes\n               the restraints applied in the least-squares process.\n               See also _refine_ls_goodness_of_fit_ definitions.\n\n                    {sum { w [ Y(obs) - Y(calc) ]^2^ }                   }^1/2^\n                    {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }\n               S' = { -------------------------------------------------- }\n                    {            N~ref~ + N~restr~ - N~param~            }\n\n               Y(obs)   = the observed coefficients\n                          (see _refine_ls_structure_factor_coef)\n               Y(calc)  = the calculated coefficients\n                          (see _refine_ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/square of standard uncertainty (e.s.d.)]\n\n               P(calc)  = the calculated restraint values\n               P(targ)  = the target restraint values\n               w~r~     = the restraint weight\n\n               N~ref~   = the number of reflections used in the refinement\n                        (see _refine_ls_number_reflns)\n               N~restr~ = the number of restraints\n                        (see _refine_ls_number_restraints)\n               N~param~ = the number of refined parameters\n                        (see _refine_ls_number_parameters)\n\n               sum     is taken over the specified reflections\n               sum~r~  is taken over the restraints"]},"refine_ls_restrained_s_obs":{"_name":["_refine_ls_restrained_S_obs"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_restrained_S_gt"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_definition":["              The least-squares goodness-of-fit parameter S' for observed\n               reflections after the final cycle of least-squares refinement.\n               This parameter explicitly includes the restraints applied in the\n               least-squares process.  See also _refine_ls_goodness_of_fit_\n               definitions.\n\n                    {sum { w [ Y(obs) - Y(calc) ]^2^ }                   }^1/2^\n                    {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }\n               S' = { -------------------------------------------------- }\n                    {            N~ref~ + N~restr~ - N~param~            }\n\n               Y(obs)   = the observed coefficients\n                          (see _refine_ls_structure_factor_coef)\n               Y(calc)  = the calculated coefficients\n                          (see _refine_ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/square of standard uncertainty (e.s.d.)]\n\n               P(calc)  = the calculated restraint values\n               P(targ)  = the target restraint values\n               w~r~     = the restraint weight\n\n               N~ref~   = the number of reflections used in the refinement\n                        (see _refine_ls_number_reflns)\n               N~restr~ = the number of restraints\n                        (see _refine_ls_number_restraints)\n               N~param~ = the number of refined parameters\n                        (see _refine_ls_number_parameters)\n\n               sum     is taken over the specified reflections\n               sum~r~  is taken over the restraints"]},"refine_ls_shift/esd_max":{"_name":["_refine_ls_shift/esd_max"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_shift/su_max"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_definition":["              The largest ratio of the final least-squares parameter\n               shift to the final standard uncertainty (s.u.,\n               formerly described as estimated standard deviation, e.s.d.)."]},"refine_ls_shift/esd_mean":{"_name":["_refine_ls_shift/esd_mean"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_shift/su_mean"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_definition":["              The average ratio of the final least-squares parameter\n               shift to the final standard uncertainty (s.u.,\n               formerly described as estimated standard deviation, e.s.d.)."]},"refine_ls_shift/su_max":{"_name":["_refine_ls_shift/su_max"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_shift/esd_max"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_definition":["              The largest ratio of the final least-squares parameter\n               shift to the final standard uncertainty."]},"refine_ls_shift/su_max_lt":{"_name":["_refine_ls_shift/su_max_lt"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_shift/su_max"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_definition":["              An upper limit for the largest ratio of the final\n               least-squares parameter shift to the final\n               standard uncertainty.  This item is used when the largest\n               value of the shift divided by the final standard uncertainty\n               is too small to measure."]},"refine_ls_shift/su_mean":{"_name":["_refine_ls_shift/su_mean"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_shift/esd_mean"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_definition":["              The average ratio of the final least-squares parameter\n               shift to the final standard uncertainty."]},"refine_ls_shift/su_mean_lt":{"_name":["_refine_ls_shift/su_mean_lt"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_shift/su_mean"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_definition":["              An upper limit for the average ratio of the final\n               least-squares parameter shift to the\n               final standard uncertainty.  This\n               item is used when the average value of the shift divided by\n               the final standard uncertainty is too small to measure."]},"refine_ls_structure_factor_coef":{"_name":["_refine_ls_structure_factor_coef"],"_category":["refine"],"_type":["char"],"_enumeration":["F","Fsqd","Inet"],"_enumeration_detail":["structure-factor magnitude","structure factor squared","net intensity"],"_enumeration_default":["F"],"_definition":["              Structure-factor coefficient |F|, F^2^ or I used in the\n               least-squares refinement process."]},"refine_ls_weighting_details":{"_name":["_refine_ls_weighting_details"],"_category":["refine"],"_type":["char"],"_example":["                  Sigdel model of Konnert-Hendrickson:\n                   Sigdel = Afsig +  Bfsig*(sin(\\q)/\\l - 1/6)\n                   Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement.\n                   Afsig = 16.0, Bfsig =  60.0 at the end of refinement."],"_definition":["              A description of special aspects of the weighting scheme used\n               in the least-squares refinement. Used to describe the weighting\n               when the value of _refine_ls_weighting_scheme is specified\n               as 'calc'."]},"refine_ls_weighting_scheme":{"_name":["_refine_ls_weighting_scheme"],"_category":["refine"],"_type":["char"],"_enumeration":["sigma","unit","calc"],"_enumeration_detail":["based on measured s.u.'s","unit or no weights applied","calculated weights applied"],"_enumeration_default":["sigma"],"_definition":["              The weighting scheme applied in the least-squares process. The\n               standard code may be followed by a description of the weight\n               (but see _refine_ls_weighting_details for a preferred approach)."]},"refine_ls_wr_factor_all":{"_name":["_refine_ls_wR_factor_all"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              Weighted residual factors for all reflections.\n               The reflections also satisfy the resolution limits established\n               by _refine_ls_d_res_high and _refine_ls_d_res_low.\n               See also the _refine_ls_R_factor_ definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the specified reflections"]},"refine_ls_wr_factor_gt":{"_name":["_refine_ls_wR_factor_gt"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_wR_factor_obs"],"_related_function":["alternate"],"_enumeration_range":["0.0:"],"_definition":["              Weighted residual factors for significantly intense reflections\n               (satisfying _reflns_threshold_expression) included in the\n               refinement.  The reflections also satisfy the resolution\n               limits established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low.  See also the _refine_ls_R_factor_\n               definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the specified reflections"]},"refine_ls_wr_factor_obs":{"_name":["_refine_ls_wR_factor_obs"],"_category":["refine"],"_type":["numb"],"_related_item":["_refine_ls_wR_factor_gt"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_definition":["              Weighted residual factors for the reflections classified as\n               'observed' (see _reflns_observed_criterion) and included\n               in the refinement.  The reflections also satisfy the resolution\n               limits established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low. See also the _refine_ls_R_factor_\n               definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the specified reflections"]},"refine_ls_wr_factor_ref":{"_name":["_refine_ls_wR_factor_ref"],"_category":["refine"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              Weighted residual factors for all reflections included in the\n               refinement.  The reflections also satisfy the resolution\n               limits established by _refine_ls_d_res_high and\n               _refine_ls_d_res_low.  See also the _refine_ls_R_factor_\n               definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the specified reflections"]},"refine_special_details":{"_name":["_refine_special_details"],"_category":["refine"],"_type":["char"],"_definition":["              Description of special aspects of the refinement process."]},"refine_ls_class_[]":{"_name":["_refine_ls_class_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n        _refine_ls_class_R_factor_gt\n        _refine_ls_class_code\n                0.057    'Main'\n                0.074    'Com'\n                0.064    'NbRefls'\n                0.046    'LaRefls'\n                0.112    'Sat1'\n                0.177    'Sat2'"],"_example_detail":["\n    Example 1 - example for a modulated structure extracted from van Smaalen\n                [J. Phys. Condens. Matter (1991), 3, 1247-1263.]"],"_definition":["              Data items in the REFINE_LS_CLASS category record details\n               (for each reflection class separately) about the reflections\n               used for the structure refinement."]},"refine_ls_class_code":{"_name":["_refine_ls_class_code"],"_category":["refine_ls_class"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_reflns_class_code"],"_example":["1","m1","s2"],"_definition":["              The code identifying a certain reflection class. This code must\n               match a _reflns_class_code."]},"refine_ls_class_d_res_high":{"_name":["_refine_ls_class_d_res_high"],"_category":["refine_ls_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refine_ls_class_code"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["Angstroms"],"_definition":["              For each reflection class, the highest resolution in angstroms\n               for the reflections used in the refinement. This is\n               the lowest d value in a reflection class."]},"refine_ls_class_d_res_low":{"_name":["_refine_ls_class_d_res_low"],"_category":["refine_ls_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refine_ls_class_code"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["Angstroms"],"_definition":["              For each reflection class, the lowest resolution in angstroms\n               for the reflections used in the refinement. This is\n               the highest d value in a reflection class."]},"refine_ls_class_r_factor_":{"_name":["_refine_ls_class_R_factor_all","_refine_ls_class_R_factor_gt"],"_category":["refine_ls_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refine_ls_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the residual factors for all\n               reflections, and for significantly intense reflections (see\n               _reflns_threshold_expression), included in the refinement.\n               The reflections also satisfy the resolution limits established by\n               _refine_ls_class_d_res_high and _refine_ls_class_d_res_low.\n               This is the conventional R factor.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class. See also\n               _refine_ls_class_wR_factor_all definitions."]},"refine_ls_class_r_fsqd_factor":{"_name":["_refine_ls_class_R_Fsqd_factor"],"_category":["refine_ls_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refine_ls_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the residual factor R(F^2^) calculated\n               on the squared amplitudes of the observed and calculated\n               structure factors for the reflections judged significantly\n               intense (i.e. satisfying the threshold specified by\n               _reflns_threshold_expression) and included in the refinement.\n\n               The reflections also satisfy the resolution limits established\n               by _refine_ls_class_d_res_high and _refine_ls_class_d_res_low.\n\n                          sum | F(obs)^2^ - F(calc)^2^ |\n               R(Fsqd) = -------------------------------\n                                  sum F(obs)^2^\n\n               F(obs)^2^  = squares of the observed structure-factor amplitudes\n               F(calc)^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               and the sum is taken over the reflections of this class."]},"refine_ls_class_r_i_factor":{"_name":["_refine_ls_class_R_I_factor"],"_category":["refine_ls_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refine_ls_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the residual factor R(I) for the\n               reflections judged significantly intense (i.e. satisfying the\n               threshold specified by _reflns_threshold_expression) and\n               included in the refinement.\n\n               This is most often calculated in Rietveld refinements\n               against powder data, where it is referred to as R~B~ or R~Bragg~.\n\n                       sum | I(obs) - I(calc) |\n               R(I) =  ------------------------\n                              sum | I(obs) |\n\n               I(obs)  = the net observed intensities\n               I(calc) = the net calculated intensities\n\n               and the sum is taken over the reflections of this class."]},"refine_ls_class_wr_factor_all":{"_name":["_refine_ls_class_wR_factor_all"],"_category":["refine_ls_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refine_ls_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the weighted residual factors for all\n               reflections included in the refinement. The reflections also\n               satisfy the resolution limits established by\n               _refine_ls_class_d_res_high and _refine_ls_class_d_res_low.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitudes specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitudes specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weights\n\n               and the sum is taken over the reflections of this class. See\n               also _refine_ls_class_R_factor_ definitions."]},"refln_[]":{"_name":["_refln_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n     _refln_index_h\n     _refln_index_k\n     _refln_index_l\n     _refln_F_squared_calc\n     _refln_F_squared_meas\n     _refln_F_squared_sigma\n     _refln_include_status\n       2   0   0       85.57       58.90      1.45 o\n       3   0   0    15718.18    15631.06     30.40 o\n       4   0   0    55613.11    49840.09     61.86 o\n       5   0   0      246.85      241.86     10.02 o\n       6   0   0       82.16       69.97      1.93 o\n       7   0   0     1133.62      947.79     11.78 o\n       8   0   0     2558.04     2453.33     20.44 o\n       9   0   0      283.88      393.66      7.79 o\n       10  0   0      283.70      171.98      4.26 o","\n    loop_\n    _refln_index_h\n    _refln_index_k\n    _refln_index_l\n    _refln_F_meas\n    _refln_F_calc\n    _refln_F_sigma\n    _refln_include_status\n    _refln_scale_group_code\n        0   0   6  34.935  36.034   3.143  o  1\n        0   0  12  42.599  40.855   2.131  o  1\n        0   1   0  42.500  42.507   4.719  o  1\n        0   1   1  59.172  57.976   4.719  o  1\n        0   1   2  89.694  94.741   4.325  o  1\n        0   1   3  51.743  52.241   3.850  o  1\n        0   1   4   9.294  10.318   2.346  o  1\n        0   1   5  41.160  39.951   3.313  o  1\n        0   1   6   6.755   7.102    .895  <  1\n        0   1   7  30.693  31.171   2.668  o  1\n        0   1   8  12.324  12.085   2.391  o  1\n        0   1   9  15.348  15.122   2.239  o  1\n        0   1  10  17.622  19.605   1.997  o  1"],"_example_detail":["\n    Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov\n                [Acta Cryst. (1993), C49, 1352-1354].","\n    Example 2 - based on standard test data set p6122 of the Xtal distribution\n                [Hall, King & Stewart (1995). Xtal3.4 User's Manual. University\n                of Western Australia]."],"_definition":["              Data items in the REFLN category record details about the\n               reflections used to determine the ATOM_SITE data items.\n\n               The REFLN data items refer to individual reflections and must\n               be included in looped lists.\n\n               The REFLNS data items specify the parameters that apply to all\n               reflections. The REFLNS data items are not looped."]},"refln_a_":{"_name":["_refln_A_calc","_refln_A_meas"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_definition":["              The calculated and measured structure-factor component A\n               (in electrons for X-ray diffraction).\n\n               A =|F|cos(phase)"]},"refln_b_":{"_name":["_refln_B_calc","_refln_B_meas"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_definition":["              The calculated and measured structure-factor component B\n               (in electrons for X-ray diffraction).\n\n               B =|F|sin(phase)"]},"refln_class_code":{"_name":["_refln_class_code"],"_category":["refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_refln_index_"],"_list_link_parent":["_reflns_class_code"],"_definition":["              The code identifying the class to which this reflection has been\n               assigned. This code must match a value of _reflns_class_code.\n               Reflections may be grouped into classes for a variety of\n               purposes. For example, for modulated structures each reflection\n               class may be defined by the number m=sum|m~i~|, where the m~i~\n               are the integer coefficients that, in addition to h,k,l, index\n               the corresponding diffraction vector in the basis defined\n               for the reciprocal lattice."]},"refln_crystal_id":{"_name":["_refln_crystal_id"],"_category":["refln"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_exptl_crystal_id"],"_list_reference":["_refln_index_"],"_definition":["              Code identifying each crystal if multiple crystals are used. Is\n               used to link with _exptl_crystal_id in the _exptl_crystal_ list."]},"refln_d_spacing":{"_name":["_refln_d_spacing"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The d spacing in angstroms for this reflection. This is related\n               to the (sin theta)/lambda value by the expression\n                    _refln_d_spacing = 2/(_refln_sint/lambda)"]},"refln_f_":{"_name":["_refln_F_calc","_refln_F_meas","_refln_F_sigma"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_definition":["              The calculated, measured and standard uncertainty (derived from\n               measurement) of the structure factors (in electrons for\n               X-ray diffraction)."]},"refln_f_squared_":{"_name":["_refln_F_squared_calc","_refln_F_squared_meas","_refln_F_squared_sigma"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_definition":["              Calculated, measured and estimated standard uncertainty (derived\n               from measurement) of the squared structure factors (in electrons\n               squared for X-ray diffraction)."]},"refln_include_status":{"_name":["_refln_include_status"],"_category":["refln"],"_type":["char"],"_related_item":["_refln_observed_status"],"_related_function":["alternate"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration":["o","<","-","x","h","l"],"_enumeration_detail":["                                     (lower-case letter o for 'observed')\n                                      satisfies _refine_ls_d_res_high\n                                      satisfies _refine_ls_d_res_low\n                                      exceeds _reflns_threshold_expression","                                     satisfies _refine_ls_d_res_high\n                                      satisfies _refine_ls_d_res_low\n                                      does not exceed\n                                        _reflns_threshold_expression","systematically absent reflection","unreliable measurement -- not used","does not satisfy _refine_ls_d_res_high","does not satisfy _refine_ls_d_res_low"],"_enumeration_default":["o"],"_definition":["              Classification of a reflection indicating its status with\n               respect to inclusion in the refinement and the calculation\n               of R factors."]},"refln_index_":{"_name":["_refln_index_h","_refln_index_k","_refln_index_l"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              Miller indices of the reflection. The values of the Miller\n               indices in the REFLN category must correspond to the cell\n               defined by the cell lengths and cell angles in the CELL category."]},"refln_intensity_":{"_name":["_refln_intensity_calc","_refln_intensity_meas","_refln_intensity_sigma"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_definition":["              The calculated, measured and standard uncertainty (derived from\n               measurement) of the intensity, all in the same arbitrary units\n               as _refln_intensity_meas."]},"refln_mean_path_length_tbar":{"_name":["_refln_mean_path_length_tbar"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration_range":["0.0:"],"_units":["mm"],"_units_detail":["millimetres"],"_definition":["              Mean path length in millimetres through the crystal for this\n               reflection."]},"refln_observed_status":{"_name":["_refln_observed_status"],"_category":["refln"],"_type":["char"],"_related_item":["_refln_include_status"],"_related_function":["replace"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration":["o","<","-","x","h","l"],"_enumeration_detail":["                                     satisfies _refine_ls_d_res_high\n                                      satisfies _refine_ls_d_res_low\n                                      observed by _reflns_observed_criterion","                                     satisfies _refine_ls_d_res_high\n                                      satisfies _refine_ls_d_res_low\n                                      unobserved by _reflns_observed_criterion","systematically absent reflection","unreliable measurement -- not used","does not satisfy _refine_ls_d_res_high","does not satisfy _refine_ls_d_res_low"],"_enumeration_default":["o"],"_definition":["              Classification of a reflection indicating its status with\n               respect to inclusion in the refinement and the calculation\n               of R factors."]},"refln_phase_calc":{"_name":["_refln_phase_calc"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              The calculated structure-factor phase in degrees."]},"refln_phase_meas":{"_name":["_refln_phase_meas"],"_category":["refln"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_refln_index_"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              The measured structure-factor phase in degrees."]},"refln_refinement_status":{"_name":["_refln_refinement_status"],"_category":["refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration":["incl","excl","extn"],"_enumeration_detail":["included in ls process","excluded from ls process","excluded due to extinction"],"_enumeration_default":["incl"],"_definition":["              Status of a reflection in the structure-refinement process."]},"refln_scale_group_code":{"_name":["_refln_scale_group_code"],"_category":["refln"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_reflns_scale_group_code"],"_list_reference":["_refln_index_"],"_example":["1","2","3","s1","A","B","c1","c2","c3"],"_definition":["              Code identifying the structure-factor scale. This code must\n               correspond to one of the _reflns_scale_group_code values."]},"refln_sint/lambda":{"_name":["_refln_sint/lambda"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration_range":["0.0:"],"_units":["A^-1^"],"_units_detail":["reciprocal angstroms"],"_definition":["              The (sin theta)/lambda value in reciprocal angstroms for this\n               reflection."]},"refln_symmetry_epsilon":{"_name":["_refln_symmetry_epsilon"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration_range":["1:48"],"_definition":["              The symmetry reinforcement factor corresponding to the number of\n               times the reflection indices are generated identically from the\n               space-group symmetry operations."]},"refln_symmetry_multiplicity":{"_name":["_refln_symmetry_multiplicity"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration_range":["1:48"],"_definition":["              The number of reflections symmetry-equivalent under the Laue\n               symmetry to the present reflection. In the Laue symmetry, Friedel\n               opposites (h k l and -h -k -l) are equivalent. Tables of\n               symmetry-equivalent reflections are available in International\n               Tables for Crystallography Volume A (2002), Chapter 10.1."]},"refln_wavelength":{"_name":["_refln_wavelength"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The mean wavelength in angstroms of the radiation used to measure\n               this reflection. This is an important parameter for data\n               collected using energy-dispersive detectors or the Laue method."]},"refln_wavelength_id":{"_name":["_refln_wavelength_id"],"_category":["refln"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_diffrn_radiation_wavelength_id"],"_list_reference":["_refln_index_"],"_definition":["              Code identifying the wavelength in the _diffrn_radiation_ list.\n               See _diffrn_radiation_wavelength_id."]},"reflns_[]":{"_name":["_reflns_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _reflns_limit_h_min                0\n    _reflns_limit_h_max                6\n    _reflns_limit_k_min                0\n    _reflns_limit_k_max                17\n    _reflns_limit_l_min                0\n    _reflns_limit_l_max                22\n    _reflns_number_total               1592\n    _reflns_number_gt                  1408\n    _reflns_threshold_expression       'F > 6.0u(F)'\n    _reflns_d_resolution_high          0.8733\n    _reflns_d_resolution_low           11.9202"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the REFLNS category record details about the\n               reflections used to determine the ATOM_SITE data items.\n\n               The REFLN data items refer to individual reflections and must\n               be included in looped lists.\n\n               The REFLNS data items specify the parameters that apply to all\n               reflections. The REFLNS data items are not looped."]},"reflns_d_resolution_":{"_name":["_reflns_d_resolution_high","_reflns_d_resolution_low"],"_category":["reflns"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The highest and lowest resolution in angstroms for the\n               reflections. These are the smallest and largest d values."]},"reflns_friedel_coverage":{"_name":["_reflns_Friedel_coverage"],"_category":["reflns"],"_type":["numb"],"_enumeration_range":["0.0:1.0"],"_definition":["              The proportion of Friedel-related reflections present in\n               the number of 'independent' reflections specified by\n               the item _reflns_number_total.\n\n               This proportion is calculated as the ratio:\n\n                 [N(crystal class) - N(Laue symmetry)] / N(Laue symmetry)\n\n               where, working from the _diffrn_refln_ list,\n\n               N(crystal class) is the number of reflections obtained on\n                  averaging under the symmetry of the crystal class\n               N(Laue symmetry) is the number of reflections obtained on\n                  averaging under the Laue symmetry.\n\n               Examples:\n                 (a) For centrosymmetric structures, _reflns_Friedel_coverage\n                     is necessarily equal to 0.0 as the crystal class\n                     is identical to the Laue symmetry.\n                 (b) For whole-sphere data for a crystal in the space\n                     group P1, _reflns_Friedel_coverage is equal to 1.0,\n                     as no reflection h k l is equivalent to -h -k -l\n                     in the crystal class and all Friedel pairs\n                     {h k l; -h -k -l} have been measured.\n                 (c) For whole-sphere data in space group Pmm2,\n                     _reflns_Friedel_coverage will be < 1.0 because\n                     although reflections h k l and\n                     -h -k -l are not equivalent when h k l indices are\n                     nonzero, they are when l=0.\n                 (d) For a crystal in the space group Pmm2, measurements of the\n                     two inequivalent octants h >= 0, k >=0, l lead to the\n                     same value as in (c), whereas measurements of the\n                     two equivalent octants h >= 0, k, l >= 0 will lead to\n                     a value of zero for _reflns_Friedel_coverage."]},"reflns_friedel_fraction_full":{"_name":["_reflns_Friedel_fraction_full"],"_category":["reflns"],"_type":["numb"],"_enumeration_range":["0.0:1.0"],"_definition":["              The number of Friedel pairs measured out to\n               _diffrn_reflns_theta_full. divided by the\n               number theoretically possible (ignoring reflections in\n               centric projections and systematic absences\n               throughout). In contrast to _reflns_Friedel_coverage\n               this can take values in the full range 0 to 1 for any\n               non-centrosymmetric space group, and so one can see at\n               a glance how completely the Friedel pairs have been\n               measured. For centrosymmetric space groups the value\n               would be 0/0 and so would be given as '.'."]},"reflns_friedel_fraction_max":{"_name":["_reflns_Friedel_fraction_max"],"_category":["reflns"],"_type":["numb"],"_enumeration_range":["0.0:1.0"],"_definition":["              The number of Friedel pairs measured out to\n               _diffrn_reflns_theta_max. divided by the\n               number theoretically possible (ignoring reflections in\n               centric projections and systematic absences\n               throughout). In contrast to _reflns_Friedel_coverage\n               this can take values in the full range 0 to 1 for any\n               non-centrosymmetric space group, and so one can see at\n               a glance how completely the Friedel pairs have been\n               measured. For centrosymmetric space groups the value\n               would be 0/0 and so would be given as '.'."]},"reflns_limit_":{"_name":["_reflns_limit_h_max","_reflns_limit_h_min","_reflns_limit_k_max","_reflns_limit_k_min","_reflns_limit_l_max","_reflns_limit_l_min"],"_category":["reflns"],"_type":["numb"],"_definition":["              Miller indices limits for the reported reflections. These need\n               not be the same as the _diffrn_reflns_limit_ values."]},"reflns_number_gt":{"_name":["_reflns_number_gt"],"_category":["reflns"],"_type":["numb"],"_related_item":["_reflns_number_observed"],"_related_function":["alternate"],"_enumeration_range":["0:"],"_definition":["              The number of reflections in the _refln_ list (not the\n               _diffrn_refln_ list) that are significantly intense, satisfying\n               the criterion specified by _reflns_threshold_expression. This may\n               include Friedel-equivalent reflections (i.e. those which are\n               symmetry-equivalent under the Laue symmetry but inequivalent\n               under the crystal class) according to the nature of the\n               structure and the procedures used. Special characteristics\n               of the reflections included in the _refln_ list should be given\n               in the item _reflns_special_details."]},"reflns_number_observed":{"_name":["_reflns_number_observed"],"_category":["reflns"],"_type":["numb"],"_related_item":["_reflns_number_gt"],"_related_function":["replace"],"_enumeration_range":["0:"],"_definition":["              The number of 'observed' reflections in the _refln_ list (not\n               the _diffrn_refln_ list). The observed reflections satisfy the\n               threshold criterion specified by _reflns_threshold_expression\n               (or the deprecated item _reflns_observed_criterion). They may\n               include Friedel-equivalent reflections according to the nature\n               of the structure and the procedures used. Special characteristics\n               of the reflections included in the _refln_ list should be given\n               in the item _reflns_special_details."]},"reflns_number_total":{"_name":["_reflns_number_total"],"_category":["reflns"],"_type":["numb"],"_enumeration_range":["0:"],"_definition":["              The total number of reflections in the _refln_ list (not the\n                _diffrn_refln_ list). This may include Friedel-equivalent\n               reflections (i.e. those which are symmetry-equivalent under the\n               Laue symmetry but inequivalent under the crystal class)\n               according to the nature of the structure and the procedures\n               used. Special characteristics of the reflections included\n               in the _refln_ list should be given in the item\n               _reflns_special_details."]},"reflns_observed_criterion":{"_name":["_reflns_observed_criterion"],"_category":["reflns"],"_type":["char"],"_related_item":["_reflns_threshold_expression"],"_related_function":["replace"],"_example":["I>2u(I)"],"_definition":["              The criterion used to classify a reflection as 'observed'. This\n               criterion is usually expressed in terms of a sigma(I) or sigma(F)\n               threshold."]},"reflns_special_details":{"_name":["_reflns_special_details"],"_category":["reflns"],"_type":["char"],"_definition":["              Description of the properties of the reported reflection list\n               that are not given in other data items.  In particular, this\n               should include information about the averaging (or not) of\n               symmetry-equivalent reflections including Friedel pairs."]},"reflns_threshold_expression":{"_name":["_reflns_threshold_expression"],"_category":["reflns"],"_type":["char"],"_related_item":["_reflns_observed_criterion"],"_related_function":["alternate"],"_example":["I>2u(I)"],"_definition":["              The threshold, usually based on multiples of u(I), u(F^2^)\n               or u(F), that serves to identify significantly intense\n               reflections, the number of which is given by _reflns_number_gt.\n               These reflections are used in the calculation of\n               _refine_ls_R_factor_gt."]},"reflns_class_[]":{"_name":["_reflns_class_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n        _reflns_class_number_gt\n        _reflns_class_code\n               584     'Main'\n               226     'Sat1'\n               50      'Sat2'"],"_example_detail":["\n    Example 1 - corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."],"_definition":["              Data items in the REFLNS_CLASS category record details, for\n               each reflection class, about the reflections used to determine\n               the structural parameters."]},"reflns_class_code":{"_name":["_reflns_class_code"],"_category":["reflns_class"],"_type":["char"],"_list":["yes"],"_list_link_child":["_refln_class_code","_refine_ls_class_code"],"_example":["1","m1","s2"],"_definition":["              The code identifying a certain reflection class."]},"reflns_class_d_res_high":{"_name":["_reflns_class_d_res_high"],"_category":["reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_reflns_class_code"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["Angstroms"],"_definition":["              For each reflection class, the highest resolution in angstroms\n               for the reflections used in the refinement. This is the smallest\n               d value."]},"reflns_class_d_res_low":{"_name":["_reflns_class_d_res_low"],"_category":["reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_reflns_class_code"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["Angstroms"],"_definition":["              For each reflection class, the lowest resolution in angstroms\n               for the reflections used in the refinement. This is the largest\n               d value."]},"reflns_class_description":{"_name":["_reflns_class_description"],"_category":["reflns_class"],"_type":["char"],"_list":["yes"],"_list_reference":["_reflns_class_code"],"_example":["m=1 first order satellites","H0L0 common projection reflections"],"_definition":["              Description of each reflection class."]},"reflns_class_number_gt":{"_name":["_reflns_class_number_gt"],"_category":["reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_reflns_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the number of significantly intense\n               reflections (see _reflns_threshold_expression) in the _refln_\n               list (not the _diffrn_refln_ list). This may include Friedel-\n               equivalent reflections (i.e. those which are symmetry-equivalent\n               under the Laue symmetry but inequivalent under the crystal\n               class)  according to the nature of the structure and the\n               procedures used. Special characteristics of the reflections\n               included in the _refln_ list should be given in the item\n               _reflns_special_details."]},"reflns_class_number_total":{"_name":["_reflns_class_number_total"],"_category":["reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_reflns_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the total number of reflections\n               in the _refln_ list (not the _diffrn_refln_ list). This may\n               include Friedel-equivalent reflections (i.e. those which are\n               symmetry-equivalent under the Laue symmetry but inequivalent\n               under the crystal class) according to the nature of the\n               structure and the procedures used. Special characteristics\n               of the reflections included in the _refln_ list should be given\n               in the item _reflns_special_details."]},"reflns_class_r_factor_":{"_name":["_reflns_class_R_factor_all","_reflns_class_R_factor_gt"],"_category":["reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_reflns_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the residual factors for all\n               reflections, and for significantly intense reflections (see\n               _reflns_threshold_expression), included in the refinement.\n               The reflections also satisfy the resolution limits established by\n               _reflns_class_d_res_high and _reflns_class_d_res_low.\n               This is the conventional R factor.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class. See also\n               _reflns_class_wR_factor_all definitions."]},"reflns_class_r_fsqd_factor":{"_name":["_reflns_class_R_Fsqd_factor"],"_category":["reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_reflns_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the residual factor R(F^2^) calculated\n               on the squared amplitudes of the observed and calculated\n               structure factors, for the reflections judged significantly\n               intense (i.e. satisfying the threshold specified by\n               _reflns_threshold_expression) and included in the refinement.\n\n               The reflections also satisfy the resolution limits established\n               by _reflns_class_d_res_high and _reflns_class_d_res_low.\n\n                          sum | F(obs)^2^ - F(calc)^2^ |\n               R(Fsqd) = -------------------------------\n                                  sum F(obs)^2^\n\n               F(obs)^2^  = squares of the observed structure-factor amplitudes\n               F(calc)^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               and the sum is taken over the reflections of this class."]},"reflns_class_r_i_factor":{"_name":["_reflns_class_R_I_factor"],"_category":["reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_reflns_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the residual factor R(I) for the\n               reflections judged significantly intense (i.e. satisfying the\n               threshold specified by _reflns_threshold_expression) and\n               included in the refinement.\n\n               This is most often calculated in Rietveld refinements\n               against powder data, where it is referred to as R~B~ or R~Bragg~.\n\n                       sum | I(obs) - I(calc) |\n               R(I) =  ------------------------\n                              sum | I(obs) |\n\n               I(obs)  = the net observed intensities\n               I(calc) = the net calculated intensities\n\n               and the sum is taken over the reflections of this class."]},"reflns_class_wr_factor_all":{"_name":["_reflns_class_wR_factor_all"],"_category":["reflns_class"],"_type":["numb"],"_list":["yes"],"_list_reference":["_reflns_class_code"],"_enumeration_range":["0.0:"],"_definition":["              For each reflection class, the weighted residual factors for all\n               reflections included in the refinement. The reflections also\n               satisfy the resolution limits established by\n               _reflns_class_d_res_high and _reflns_class_d_res_low.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitudes specified by\n                         _refine_ls_structure_factor_coef\n               Y(calc) = the calculated amplitudes specified by\n                         _refine_ls_structure_factor_coef\n               w       = the least-squares weights\n\n               and the sum is taken over the reflections of this class. See\n               also _reflns_class_R_factor_ definitions."]},"reflns_scale_[]":{"_name":["_reflns_scale_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _reflns_scale_group_code\n    _reflns_scale_meas_F\n      1  .895447\n      2  .912743\n"],"_example_detail":["\n    Example 1 - based on standard test data set p6122 of the Xtal distribution\n                [Hall, King & Stewart (1995). Xtal3.4 User's Manual. University\n                of Western Australia]."],"_definition":["              Data items in the REFLNS_SCALE category record details about\n               the structure-factor scales. They are referenced from within\n               the REFLN list through _refln_scale_group_code."]},"reflns_scale_group_code":{"_name":["_reflns_scale_group_code"],"_category":["reflns_scale"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_refln_scale_group_code"],"_definition":["              The code identifying a scale _reflns_scale_meas_. These are\n               linked to the _refln_ list by the _refln_scale_group_code. These\n               codes need not correspond to those in the _diffrn_scale_ list."]},"reflns_scale_meas_":{"_name":["_reflns_scale_meas_F","_reflns_scale_meas_F_squared","_reflns_scale_meas_intensity"],"_category":["reflns_scale"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_list":["yes"],"_list_reference":["_reflns_scale_group_code"],"_definition":["              Scales associated with _reflns_scale_group_code."]},"reflns_shell_[]":{"_name":["_reflns_shell_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _reflns_shell_d_res_high\n    _reflns_shell_d_res_low\n    _reflns_shell_meanI_over_uI_gt\n    _reflns_shell_number_measured_gt\n    _reflns_shell_number_unique_gt\n    _reflns_shell_percent_possible_gt\n    _reflns_shell_Rmerge_F_gt\n      31.38  3.82  69.8  9024  2540  96.8   1.98\n       3.82  3.03  26.1  7413  2364  95.1   3.85\n       3.03  2.65  10.5  5640  2123  86.2   6.37\n       2.65  2.41   6.4  4322  1882  76.8   8.01\n       2.41  2.23   4.3  3247  1714  70.4   9.86\n       2.23  2.10   3.1  1140   812  33.3  13.99"],"_example_detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_definition":["              Data items in the REFLNS_SHELL category record details about\n               the reflections used to determine the ATOM_SITE data items,\n               as broken down by shells of resolution."]},"reflns_shell_d_res_high":{"_name":["_reflns_shell_d_res_high"],"_category":["reflns_shell"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The highest resolution in angstroms for the reflections in\n               this shell. This is the smallest d value."]},"reflns_shell_d_res_low":{"_name":["_reflns_shell_d_res_low"],"_category":["reflns_shell"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              The lowest resolution in angstroms for the\n               reflections in this shell. This is the largest d value."]},"reflns_shell_meani_over_sigi_all":{"_name":["_reflns_shell_meanI_over_sigI_all"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_meanI_over_uI_all"],"_related_function":["replace"],"_list":["yes"],"_definition":["              The ratio of the mean of the intensities of all reflections\n               in this shell to the mean of the standard uncertainties of the\n               intensities of all reflections in the resolution shell."]},"reflns_shell_meani_over_sigi_gt":{"_name":["_reflns_shell_meanI_over_sigI_gt"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_meanI_over_uI_gt"],"_related_function":["replace"],"_list":["yes"],"_definition":["              The ratio of the mean of the intensities of the significantly\n               intense reflections (see _reflns_threshold_expression) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the significantly intense reflections in the\n               resolution shell."]},"reflns_shell_meani_over_sigi_obs":{"_name":["_reflns_shell_meanI_over_sigI_obs"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_meanI_over_sigI_gt"],"_related_function":["replace"],"_list":["yes"],"_definition":["              The ratio of the mean of the intensities of the reflections\n               classified as 'observed' (see _reflns_observed_criterion) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the 'observed' reflections in the resolution\n               shell."]},"reflns_shell_meani_over_ui_all":{"_name":["_reflns_shell_meanI_over_uI_all"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_meanI_over_sigI_all"],"_related_function":["alternate"],"_list":["yes"],"_definition":["              The ratio of the mean of the intensities of all reflections\n               in this shell to the mean of the standard uncertainties of the\n               intensities of all reflections in the resolution shell."]},"reflns_shell_meani_over_ui_gt":{"_name":["_reflns_shell_meanI_over_uI_gt"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_meanI_over_sigI_gt","_reflns_shell_meanI_over_sigI_obs"],"_related_function":["alternate","alternate"],"_list":["yes"],"_definition":["              The ratio of the mean of the intensities of the significantly\n               intense reflections (see _reflns_threshold_expression) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the significantly intense reflections in the\n               resolution shell."]},"reflns_shell_number_measured_all":{"_name":["_reflns_shell_number_measured_all"],"_category":["reflns_shell"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The total number of reflections measured for this\n               resolution shell."]},"reflns_shell_number_measured_gt":{"_name":["_reflns_shell_number_measured_gt"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_number_measured_obs"],"_related_function":["alternate"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The number of significantly intense reflections\n               (see _reflns_threshold_expression) measured for this\n               resolution shell."]},"reflns_shell_number_measured_obs":{"_name":["_reflns_shell_number_measured_obs"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_number_measured_gt"],"_related_function":["replace"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The number of reflections classified as 'observed'\n               (see _reflns_observed_criterion) measured for this\n               resolution shell."]},"reflns_shell_number_possible":{"_name":["_reflns_shell_number_possible"],"_category":["reflns_shell"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              The number of unique reflections it is possible to measure in\n               this reflection shell."]},"reflns_shell_number_unique_all":{"_name":["_reflns_shell_number_unique_all"],"_category":["reflns_shell"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              The total number of measured reflections resulting from\n               merging measured symmetry-equivalent reflections for this\n               resolution shell."]},"reflns_shell_number_unique_gt":{"_name":["_reflns_shell_number_unique_gt"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_number_unique_obs"],"_related_function":["alternate"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              The total number of significantly intense reflections\n               (see _reflns_threshold_expression) resulting from merging\n               measured symmetry-equivalent reflections for this resolution\n               shell."]},"reflns_shell_number_unique_obs":{"_name":["_reflns_shell_number_unique_obs"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_number_unique_gt"],"_related_function":["replace"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              The total number of reflections classified as\n               'observed' (see _reflns_observed_criterion) resulting from\n               merging measured symmetry-equivalent reflections for this\n               resolution shell."]},"reflns_shell_percent_possible_all":{"_name":["_reflns_shell_percent_possible_all"],"_category":["reflns_shell"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0.0:100.0"],"_definition":["              The percentage of geometrically possible reflections\n               represented by all reflections measured for this\n               resolution shell."]},"reflns_shell_percent_possible_gt":{"_name":["_reflns_shell_percent_possible_gt"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_percent_possible_obs"],"_related_function":["alternate"],"_list":["yes"],"_enumeration_range":["0.0:100.0"],"_definition":["              The percentage of geometrically possible reflections\n               represented by significantly intense reflections\n               (see _reflns_threshold_expression) measured for this\n               resolution shell."]},"reflns_shell_percent_possible_obs":{"_name":["_reflns_shell_percent_possible_obs"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_percent_possible_gt"],"_related_function":["replace"],"_list":["yes"],"_enumeration_range":["0.0:100.0"],"_definition":["              The percentage of geometrically possible reflections\n               represented by reflections classified as 'observed'\n               (see _reflns_observed_criterion) measured for this\n               resolution shell."]},"reflns_shell_rmerge_f_all":{"_name":["_reflns_shell_Rmerge_F_all"],"_category":["reflns_shell"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The value of Rmerge(F) for all reflections in a given shell.\n\n                           sum~i~ ( sum~j~ | F~j~ - <F> | )\n               Rmerge(F) = --------------------------------\n                               sum~i~ ( sum~j~ <F> )\n\n               F~j~  = the amplitude of the jth observation of reflection i\n               <F> = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."]},"reflns_shell_rmerge_f_gt":{"_name":["_reflns_shell_Rmerge_F_gt"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_Rmerge_F_obs"],"_related_function":["alternate"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The value of Rmerge(F) for significantly intense reflections\n               (see _reflns_threshold_expression) in a given shell.\n\n                           sum~i~ ( sum~j~ | F~j~ - <F> | )\n               Rmerge(F) = --------------------------------\n                               sum~i~ ( sum~j~ <F> )\n\n               F~j~  = the amplitude of the jth observation of reflection i\n               <F> = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."]},"reflns_shell_rmerge_f_obs":{"_name":["_reflns_shell_Rmerge_F_obs"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_Rmerge_F_gt"],"_related_function":["replace"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The value of Rmerge(F) for reflections classified as 'observed'\n               (see _reflns_observed_criterion) in a given shell.\n\n                           sum~i~ ( sum~j~ | F~j~ - <F> | )\n               Rmerge(F) = --------------------------------\n                               sum~i~ ( sum~j~ <F> )\n\n               F~j~  = the amplitude of the jth observation of reflection i\n               <F> = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."]},"reflns_shell_rmerge_i_all":{"_name":["_reflns_shell_Rmerge_I_all"],"_category":["reflns_shell"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The value of Rmerge(I) for all reflections in a given shell.\n\n                           sum~i~ ( sum~j~ | I~j~ - <I> | )\n               Rmerge(I) = --------------------------------\n                               sum~i~ ( sum~j~ <I> )\n\n               I~j~  = the intensity of the jth observation of reflection i\n               <I> = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."]},"reflns_shell_rmerge_i_gt":{"_name":["_reflns_shell_Rmerge_I_gt"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_Rmerge_I_obs"],"_related_function":["alternate"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The value of Rmerge(I) for significantly intense reflections\n               (see _reflns_threshold_expression) in a given shell.\n\n                           sum~i~ ( sum~j~ | I~j~ - <I> | )\n               Rmerge(I) = --------------------------------\n                               sum~i~ ( sum~j~ <I> )\n\n               I~j~  = the intensity of the jth observation of reflection i\n               <I> = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."]},"reflns_shell_rmerge_i_obs":{"_name":["_reflns_shell_Rmerge_I_obs"],"_category":["reflns_shell"],"_type":["numb"],"_related_item":["_reflns_shell_Rmerge_I_gt"],"_related_function":["replace"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              The value of Rmerge(I) for reflections classified as 'observed'\n               (see _reflns_observed_criterion) in a given shell.\n\n                           sum~i~ ( sum~j~ | I~j~ - <I> | )\n               Rmerge(I) = --------------------------------\n                               sum~i~ ( sum~j~ <I> )\n\n               I~j~  = the intensity of the jth observation of reflection i\n               <I> = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."]},"space_group_[]":{"_name":["_space_group_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _space_group_id                 1\n    _space_group_name_H-M_alt       'C 2/c'\n    _space_group_IT_number          15\n    _space_group_name_Hall          '-C 2yc'\n    _space_group_crystal_system     monoclinic"],"_example_detail":["\n    Example 1 - the monoclinic space group No. 15 with unique axis b."],"_definition":["              Contains all the data items that refer to the space group as a\n               whole, such as its name or crystal system. They may be looped,\n               for example, in a list of space groups and their properties.\n\n               Only a subset of the SPACE_GROUP category items appear in the\n               core dictionary.  The remainder are found in the symmetry CIF\n               dictionary.\n\n               Space-group types are identified by their number as given in\n               International Tables for Crystallography Vol. A. Specific\n               settings of the space groups can be identified either by their\n               Hall symbol or by specifying their symmetry operations.\n\n               The commonly used Hermann-Mauguin symbol determines the\n               space-group type uniquely but several different Hermann-Mauguin\n               symbols may refer to the same space-group type. A\n               Hermann-Mauguin symbol contains information on the choice of\n               the basis, but not on the choice of origin.  Different formats\n               for the Hermann-Mauguin symbol are found in the symmetry CIF\n               dictionary."]},"space_group_crystal_system":{"_name":["_space_group_crystal_system"],"_category":["space_group"],"_type":["char"],"_list":["both"],"_list_reference":["_space_group_id"],"_related_item":["_symmetry_cell_setting"],"_related_function":["alternate"],"_enumeration":["triclinic","monoclinic","orthorhombic","tetragonal","trigonal","hexagonal","cubic"],"_definition":["              The name of the system of geometric crystal classes of space\n               groups (crystal system) to which the space group belongs.\n               Note that rhombohedral space groups belong to the\n               trigonal system."]},"space_group_id":{"_name":["_space_group_id"],"_category":["space_group"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_space_group_symop_sg_id"],"_definition":["              This is an identifier needed if _space_group_ items are looped."]},"space_group_it_number":{"_name":["_space_group_IT_number"],"_category":["space_group"],"_type":["numb"],"_list":["both"],"_list_reference":["_space_group_id"],"_related_item":["_symmetry_Int_Tables_number"],"_related_function":["alternate"],"_enumeration_range":["1:230"],"_definition":["              The number as assigned in International Tables for\n               Crystallography Vol. A, specifying the proper affine class (i.e.\n               the orientation-preserving affine class) of space groups\n               (crystallographic space-group type) to which the space group\n               belongs.  This number defines the space-group type but not\n               the coordinate system in which it is expressed."]},"space_group_name_h-m_alt":{"_name":["_space_group_name_H-M_alt"],"_category":["space_group"],"_type":["char"],"_list":["both"],"_list_reference":["_space_group_id"],"_related_item":["_symmetry_space_group_name_H-M"],"_related_function":["alternate"],"_example":["                                loop_\n                                   _space_group_id\n                                   _space_group_name_H-M_alt\n                                    1    'C m c m'\n                                    2    'C 2/c 2/m 21/m'\n                                    3    'A m a m'"],"_example_detail":["three examples for space group No. 63"],"_definition":["              _space_group_name_H-M_alt allows any Hermann-Mauguin symbol\n               to be given. The way in which this item is used is determined\n               by the user and in general is not intended to be interpreted by\n               computer. It may, for example, be used to give one of the\n               extended Hermann-Mauguin symbols given in Table 4.3.2.1 of\n               International Tables for Crystallography Vol. A (2002) or\n               a Hermann-Mauguin symbol for a conventional or unconventional\n               setting.\n\n               Each component of the space-group name is separated by a\n               space or an underscore. The use of a space is strongly\n               recommended.  The underscore is only retained because it\n               was used in older files. It should not be\n               used in new CIFs. Subscripts should appear without special\n               symbols. Bars should be given as negative signs before the\n               numbers to which they apply.\n\n               The commonly used Hermann-Mauguin symbol determines the space-\n               group type uniquely but a given space-group type may be\n               described by more than one Hermann-Mauguin symbol. The space-\n               group type is best described using _space_group_IT_number.\n\n               The Hermann-Mauguin symbol may contain information on the\n               choice of basis, but not on the choice of origin. To\n               define the setting uniquely, use _space_group_name_Hall or\n               list the symmetry operations."]},"space_group_name_hall":{"_name":["_space_group_name_Hall"],"_category":["space_group"],"_type":["char"],"_list":["both"],"_list_reference":["_space_group_id"],"_related_item":["_symmetry_space_group_name_Hall"],"_related_function":["alternate"],"_example":["P 2c -2ac","-I 4bd 2ab 3"],"_example_detail":["equivalent to Pca21","equivalent to Ia-3d"],"_definition":["              Space-group symbol defined by Hall.\n\n               Each component of the space-group name is separated by a\n               space or an underscore.  The use of a space is strongly\n               recommended.  The underscore is only retained because it\n               was used in older files.  It should not be\n               used in new CIFs.\n\n               _space_group_name_Hall uniquely defines the space group and\n               its reference to a particular coordinate system.\n\n               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum\n                    (1981), A37, 921.\n                    [See also International Tables for Crystallography,\n                    Vol. B (2001), Chapter 1.4, Appendix 1.4.2]"]},"space_group_symop_[]":{"_name":["_space_group_symop_[]"],"_category":["category_overview"],"_type":["null"],"_example":["   loop_\n    _space_group_symop_id\n    _space_group_symop_operation_xyz\n      1    x,y,z\n      2   -x,-y,-z\n      3   -x,1/2+y,1/2-z\n      4    x,1/2-y,1/2+z"],"_example_detail":["\n    Example 1 - the symmetry operations for the space group P21/c."],"_definition":["              Contains information about the symmetry operations of the\n               space group."]},"space_group_symop_id":{"_name":["_space_group_symop_id"],"_type":["char"],"_category":["space_group_symop"],"_list":["yes"],"_list_mandatory":["yes"],"_enumeration_default":["1"],"_related_item":["_symmetry_equiv_pos_site_id"],"_related_function":["alternate"],"_definition":["              An arbitrary identifier that uniquely labels each symmetry\n               operation in the list.\n\n               In order for the defaults to work correctly, the identity\n               operation should have _space_group_symop_id or\n               _symmetry_equiv_pos_site_id set to 1, and\n               _space_group_symop_operation_xyz or\n               _symmetry_equiv_pos_as_xyz set to x,y,z;\n               i.e. the operation labelled 1 should be the identity\n               operation."]},"space_group_symop_operation_xyz":{"_name":["_space_group_symop_operation_xyz"],"_category":["space_group_symop"],"_type":["char"],"_list":["both"],"_list_reference":["_space_group_symop_id"],"_enumeration_default":["x,y,z"],"_related_item":["_symmetry_equiv_pos_as_xyz"],"_related_function":["alternate"],"_example":["x,1/2-y,1/2+z"],"_example_detail":["                                glide reflection through the plane (x,1/4,z),\n                                 with glide vector (1/2)c"],"_definition":["               A parsable string giving one of the symmetry operations of the\n                space group in algebraic form.  If W is a matrix representation\n                of the rotational part of the symmetry operation defined by the\n                positions and signs of x, y and z, and w is a column of\n                translations defined by fractions, an equivalent position\n                X' is generated from a given position X by the equation\n\n                          X' = WX + w\n\n                (Note: X is used to represent bold_italics_x in International\n                Tables for Crystallography Vol. A, Part 5)\n\n                When a list of symmetry operations is given, it must contain\n                a complete set of coordinate representatives which generates\n                all the operations of the space group by the addition of\n                all primitive translations of the space group. Such\n                representatives are to be found as the coordinates of\n                the general-equivalent position in International Tables for\n                Crystallography Vol. A (2002), to which it is necessary to\n                add any centring translations shown above the\n                general-equivalent position.\n\n                That is to say, it is necessary to list explicitly all the\n                symmetry operations required to generate all the atoms in\n                the unit cell defined by the setting used.\n\n               In order for the defaults to work correctly, the identity\n               operation should have _space_group_symop_id or\n               _symmetry_equiv_pos_site_id set to 1, and\n               _space_group_symop_operation_xyz or\n               _symmetry_equiv_pos_as_xyz set to x,y,z;\n               i.e. the operation labelled 1 should be the identity\n               operation."]},"space_group_symop_sg_id":{"_name":["_space_group_symop_sg_id"],"_category":["space_group_symop"],"_type":["numb"],"_list":["both"],"_list_mandatory":["no"],"_list_reference":["_space_group_symop_id"],"_list_link_parent":["_space_group_id"],"_definition":["              This must match a particular value of _space_group_id, allowing\n               the symmetry operation to be identified with a particular space\n               group."]},"symmetry_[]":{"_name":["_symmetry_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _symmetry_cell_setting             orthorhombic\n    _symmetry_space_group_name_H-M     'P 21 21 21'\n    _symmetry_space_group_name_Hall    'P 2ac 2ab'"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_definition":["              Data items in the SYMMETRY category record details about the\n               space-group symmetry."]},"symmetry_cell_setting":{"_name":["_symmetry_cell_setting"],"_category":["symmetry"],"_type":["char"],"_enumeration":["triclinic","monoclinic","orthorhombic","tetragonal","rhombohedral","trigonal","hexagonal","cubic"],"_related_item":["_space_group_crystal_system"],"_related_function":["replace"],"_definition":["              The cell settings for this space-group symmetry."]},"symmetry_int_tables_number":{"_name":["_symmetry_Int_Tables_number"],"_category":["symmetry"],"_type":["numb"],"_enumeration_range":["1:230"],"_related_item":["_space_group_IT_number"],"_related_function":["replace"],"_definition":["              Space-group number from International Tables for Crystallography\n               Vol. A (2002)."]},"symmetry_space_group_name_h-m":{"_name":["_symmetry_space_group_name_H-M"],"_category":["symmetry"],"_type":["char"],"_related_item":["_space_group_name_H-M_alt"],"_related_function":["replace"],"_example":["P 1 21/m 1","P 2/n 2/n 2/n (origin at -1)","R -3 2/m"],"_definition":["             Hermann-Mauguin space-group symbol. Note that the Hermann-Mauguin\n              symbol does not necessarily contain complete information\n              about the symmetry and the space-group origin. If used, always\n              supply the FULL symbol from International Tables for\n              Crystallography Vol. A (2002) and indicate the origin and\n              the setting if it is not implicit. If there is any doubt\n              that the equivalent positions can be uniquely deduced from\n              this symbol, specify the _symmetry_equiv_pos_as_xyz\n              or *_Hall data items as well. Leave spaces between\n              symbols referring to different axes.\n"]},"symmetry_space_group_name_hall":{"_name":["_symmetry_space_group_name_Hall"],"_category":["symmetry"],"_type":["char"],"_related_item":["_space_group_name_Hall"],"_related_function":["replace"],"_example":["-P 2ac 2n","-R 3 2\"","P 61 2 2 (0 0 -1)"],"_definition":["              Space-group symbol as described by Hall. This symbol gives the\n               space-group setting explicitly. Leave spaces between the separate\n               components of the symbol.\n\n               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum\n               (1981), A37, 921."]},"symmetry_equiv_[]":{"_name":["_symmetry_equiv_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _symmetry_equiv_pos_as_xyz\n        +x,+y,+z  1/2-x,-y,1/2+z  1/2+x,1/2-y,-z  -x,1/2+y,1/2-z","\n    loop_\n    _symmetry_equiv_pos_site_id\n    _symmetry_equiv_pos_as_xyz\n        1     x,y,z\n        2     1/2-x,-y,1/2+z\n        3     1/2+x,1/2-y,-z\n        4     -x,1/2+y,1/2-z\n"],"_example_detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277].","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]. Formally, the value of\n                _symmetry_equiv_pos_site_id can be any unique character string;\n                it is recommended that it be assigned the sequence number of\n                the list of equivalent positions for compatibility with\n                older files in which it did not appear."],"_definition":["              Data items in the SYMMETRY_EQUIV category list the\n               symmetry-equivalent positions for the space group."]},"symmetry_equiv_pos_as_xyz":{"_name":["_symmetry_equiv_pos_as_xyz"],"_category":["symmetry_equiv"],"_type":["char"],"_list":["both"],"_enumeration_default":["x,y,z"],"_example":["-y+x,-y,1/3+z"],"_related_item":["_space_group_symop_operation_xyz"],"_related_function":["replace"],"_definition":["              Symmetry-equivalent position in the 'xyz' representation. Except\n               for the space group P1, these data will be repeated in a loop.\n               The format of the data item is as per International Tables for\n               Crystallography Vol. A. (2002). All equivalent positions should\n               be entered, including those for lattice centring and a centre of\n               symmetry, if present.\n\n               In order for the defaults to work correctly, the identity\n               operation should have _space_group_symop_id or\n               _symmetry_equiv_pos_site_id set to 1, and\n               _space_group_symop_operation_xyz or\n               _symmetry_equiv_pos_as_xyz set to x,y,z;\n               i.e. the operation labelled 1 should be the identity\n               operation."]},"symmetry_equiv_pos_site_id":{"_name":["_symmetry_equiv_pos_site_id"],"_category":["symmetry_equiv"],"_type":["numb"],"_list":["yes"],"_list_reference":["_symmetry_equiv_pos_as_xyz"],"_enumeration_default":["1"],"_related_item":["_space_group_symop_id"],"_related_function":["replace"],"_definition":["              A code identifying each entry in the _symmetry_equiv_pos_as_xyz\n               list. It is normally the sequence number of the entry in that\n               list, and should be identified with the code 'n' in\n               _geom_*_symmetry_ codes of the form 'n_klm'.\n\n               In order for the defaults to work correctly, the identity\n               operation should have _space_group_symop_id or\n               _symmetry_equiv_pos_site_id set to 1, and\n               _space_group_symop_operation_xyz or\n               _symmetry_equiv_pos_as_xyz set to x,y,z;\n               i.e. the operation labelled 1 should be the identity\n               operation."]},"valence_param_[]":{"_name":["_valence_param_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _valence_param_id\n    _valence_param_atom_1\n    _valence_param_atom_1_valence\n    _valence_param_atom_2\n    _valence_param_atom_2_valence\n    _valence_param_Ro\n    _valence_param_B\n    _valence_param_ref_id\n    _valence_param_details\n      1   Cu 2 O -2 1.679 0.37 a .\n      2   Cu 2 O -2 1.649 0.37 j .\n      3   Cu 2 N -3 1.64  0.37 m '2-coordinate N'\n      4   Cu 2 N -3 1.76  0.37 m '3-coordinate N'\n    loop_\n    _valence_ref_id\n    _valence_ref_reference\n      a  'Brown & Altermatt (1985), Acta Cryst. B41, 244-247'\n      j  'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205'\n      m  'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375'"],"_example_detail":["\n    Example 1 - a bond-valence parameter list with accompanying references."],"_definition":["              Data items in the VALENCE_PARAM category define the\n               parameters used for calculating bond valences from bond\n               lengths.  In addition to the parameters, a pointer\n               is given to the reference (in VALENCE_REF) from which\n               the bond-valence parameters were taken."]},"valence_param_atom_1":{"_name":["_valence_param_atom_1"],"_category":["valence_param"],"_type":["char"],"_list":["yes"],"_list_reference":["_valence_param_id"],"_definition":["              The element symbol of the first atom forming the bond whose\n               bond-valence parameters are given in this category."]},"valence_param_atom_1_valence":{"_name":["_valence_param_atom_1_valence"],"_category":["valence_param"],"_type":["numb"],"_list":["yes"],"_list_reference":["_valence_param_id"],"_definition":["              The valence (formal charge) of the first atom whose\n               bond-valence parameters are given in this category."]},"valence_param_atom_2":{"_name":["_valence_param_atom_2"],"_category":["valence_param"],"_type":["char"],"_list":["yes"],"_list_reference":["_valence_param_id"],"_definition":["              The element symbol of the second atom forming the bond whose\n               bond-valence parameters are given in this category."]},"valence_param_atom_2_valence":{"_name":["_valence_param_atom_2_valence"],"_category":["valence_param"],"_type":["numb"],"_list":["yes"],"_list_reference":["_valence_param_id"],"_definition":["              The valence (formal charge) of the second atom whose\n               bond-valence parameters are given in this category."]},"valence_param_b":{"_name":["_valence_param_B"],"_category":["valence_param"],"_type":["numb"],"_list":["yes"],"_list_reference":["_valence_param_id"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The bond-valence parameter B used in the expression\n\n                     s = exp[(Ro - R)/B]\n\n               where s is the valence of a bond of length R."]},"valence_param_details":{"_name":["_valence_param_details"],"_category":["valence_param"],"_type":["char"],"_list":["yes"],"_list_reference":["_valence_param_id"],"_definition":["              Details of or comments on the bond-valence parameters."]},"valence_param_id":{"_name":["_valence_param_id"],"_category":["valence_param"],"_type":["char"],"_list":["yes"],"_definition":["              An identifier for the valence parameters of a bond between\n               the given atoms."]},"valence_param_ref_id":{"_name":["_valence_param_ref_id"],"_category":["valence_param"],"_type":["char"],"_list":["yes"],"_list_reference":["_valence_param_id"],"_list_link_parent":["_valence_ref_id"],"_definition":["              An identifier which links to the reference to the source\n               from which the bond-valence parameters are taken. A child\n               of _valence_ref_id, which it must match."]},"valence_param_ro":{"_name":["_valence_param_Ro"],"_category":["valence_param"],"_type":["numb"],"_list":["yes"],"_list_reference":["_valence_param_id"],"_units":["A"],"_units_detail":["Angstrom"],"_definition":["              The bond-valence parameter Ro used in the expression\n\n                     s = exp[(Ro - R)/B]\n\n               where s is the valence of a bond of length R."]},"valence_ref_[]":{"_name":["_valence_ref_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the VALENCE_REF category list the references\n               from which the bond-valence parameters have been taken."]},"valence_ref_id":{"_name":["_valence_ref_id"],"_category":["valence_ref"],"_type":["char"],"_list":["yes"],"_list_reference":["_valence_ref_id"],"_list_link_child":["_valence_param_ref_id"],"_definition":["              An identifier for items in this category. Parent of\n               _valence_param_ref_id, which must have the same value."]},"valence_ref_reference":{"_name":["_valence_ref_reference"],"_type":["char"],"_category":["valence_ref"],"_list":["yes"],"_list_reference":["_valence_ref_id"],"_definition":["              Literature reference from which the valence parameters\n               identified by _valence_param_id were taken."]}}},"cif_img.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"cif_img.dic":{"_dictionary.title":["cif_img.dic"],"_dictionary.version":["1.3.2"],"_dictionary.datablock_id":["cif_img.dic"],"_category_group_list.id":["inclusive_group","array_data_group","axis_group","diffrn_group"],"_category_group_list.parent_id":[false,"inclusive_group","inclusive_group","inclusive_group"],"_category_group_list.description":["             Categories that belong to the dictionary extension.","             Categories that describe array data.","             Categories that describe axes.","            Categories that describe details of the diffraction experiment."],"_item_type_list.code":["code","ucode","line","uline","text","binary","int","float","any","yyyy-mm-dd"],"_item_type_list.primitive_code":["char","uchar","char","uchar","char","char","numb","numb","char","char"],"_item_type_list.construct":["[_,.;:\"&<>()/\\{}'`~!@#$%A-Za-z0-9*|+-]*","[_,.;:\"&<>()/\\{}'`~!@#$%A-Za-z0-9*|+-]*","[][ \\t_(),.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*","[][ \\t_(),.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*","[][ \\n\\t()_,.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*","\\n--CIF-BINARY-FORMAT-SECTION--\\n\\\n[][ \\n\\t()_,.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\\\n\\n--CIF-BINARY-FORMAT-SECTION----","-?[0-9]+","-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?",".*","[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9](T[0-2][0-9]:[0-5][0-9]:[0-5][0-9](.[0-9]+)([+-][0-5][0-9]:[0-5][0-9]))?"],"_item_type_list.detail":["              code item types/single words ...","              code item types/single words  (case insensitive) ...","              char item types / multi-word items ...","              char item types / multi-word items (case insensitive)...","              text item types / multi-line text ...","              binary items are presented as MIME-like ascii-encoded\n               sections in an imgCIF.  In a CBF, raw octet streams\n               are used to convey the same information.","              int item types are the subset of numbers that are the negative\n               or positive integers.","              float item types are the subset of numbers that are the floating\n               numbers.","              A catch all for items that may take any form...","\n               Standard format for CIF date and time strings (see\n               http://www.iucr.org/iucr-top/cif/spec/datetime.html),\n               consisting of a yyyy-mm-dd date optionally followed by\n               the character \"T\" followed by a 24-hour clock time,\n               optionally followed by a signed time-zone offset.\n\n               The IUCr standard has been extended to allow for an optional\n               decimal fraction on the seconds of time.\n\n               Time is local time if no time-zone offset is given."],"_item_units_list.code":["metres","centimetres","millimetres","nanometres","angstroms","picometres","femtometres","reciprocal_metres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_picometres","nanometres_squared","angstroms_squared","8pi2_angstroms_squared","picometres_squared","nanometres_cubed","angstroms_cubed","picometres_cubed","kilopascals","gigapascals","hours","minutes","seconds","microseconds","degrees","degrees_squared","degrees_per_minute","celsius","kelvins","counts","counts_per_photon","electrons","electrons_squared","electrons_per_nanometres_cubed","electrons_per_angstroms_cubed","electrons_per_picometres_cubed","kilowatts","milliamperes","kilovolts","arbitrary"],"_item_units_list.detail":["metres","centimetres (metres * 10^( -2))","millimetres (metres * 10^( -3))","nanometres  (metres * 10^( -9))","angstroms   (metres * 10^(-10))","picometres  (metres * 10^(-12))","femtometres (metres * 10^(-15))","reciprocal metres (metres^(-1))","reciprocal centimetres ((metres * 10^( -2))^(-1))","reciprocal millimetres ((metres * 10^( -3))^(-1))","reciprocal nanometres  ((metres * 10^( -9))^(-1))","reciprocal angstroms   ((metres * 10^(-10))^(-1))","reciprocal picometres  ((metres * 10^(-12))^(-1))","nanometres squared (metres * 10^( -9))^2","angstroms squared  (metres * 10^(-10))^2","8pi^2 * angstroms squared (metres * 10^(-10))^2","picometres squared (metres * 10^(-12))^2","nanometres cubed (metres * 10^( -9))^3","angstroms cubed  (metres * 10^(-10))^3","picometres cubed (metres * 10^(-12))^3","kilopascals","gigapascals","hours","minutes","seconds","microseconds","degrees (of arc)","degrees (of arc) squared","degrees (of arc) per minute","degrees (of temperature) Celsius","degrees (of temperature) Kelvin","counts","counts per photon","electrons","electrons squared"," electrons per nanometres cubed (electrons/(metres * 10^( -9))^(-3))"," electrons per angstroms cubed (electrons/(metres * 10^(-10))^(-3))"," electrons per picometres cubed (electrons/(metres * 10^(-12))^(-3))","kilowatts","milliamperes","kilovolts"," arbitrary system of units."],"_item_units_conversion.from_code":["metres","metres","metres","metres","metres","metres","centimetres","centimetres","centimetres","centimetres","centimetres","centimetres","millimetres","millimetres","millimetres","millimetres","millimetres","millimetres","nanometres","nanometres","nanometres","nanometres","nanometres","nanometres","angstroms","angstroms","angstroms","angstroms","angstroms","angstroms","picometres","picometres","picometres","picometres","picometres","picometres","femtometres","femtometres","femtometres","femtometres","femtometres","femtometres","reciprocal_centimetres","reciprocal_centimetres","reciprocal_centimetres","reciprocal_centimetres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_millimetres","reciprocal_millimetres","reciprocal_millimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_nanometres","reciprocal_nanometres","reciprocal_nanometres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_angstroms","reciprocal_angstroms","reciprocal_angstroms","reciprocal_angstroms","reciprocal_picometres","reciprocal_picometres","reciprocal_picometres","reciprocal_picometres","reciprocal_picometres","nanometres_squared","nanometres_squared","angstroms_squared","angstroms_squared","angstroms_squared","picometres_squared","picometres_squared","nanometres_cubed","nanometres_cubed","angstroms_cubed","angstroms_cubed","picometres_cubed","picometres_cubed","kilopascals","gigapascals","hours","hours","hours","minutes","minutes","minutes","seconds","seconds","seconds","microseconds","microseconds","microseconds","celsius","kelvins","electrons_per_nanometres_cubed","electrons_per_nanometres_cubed","electrons_per_angstroms_cubed","electrons_per_angstroms_cubed","electrons_per_picometres_cubed","electrons_per_picometres_cubed"],"_item_units_conversion.to_code":["centimetres","millimetres","nanometres","angstroms","picometres","femtometres","metres","millimetres","nanometres","angstroms","picometres","femtometres","metres","centimetres","nanometres","angstroms","picometres","femtometres","metres","centimetres","millimetres","angstroms","picometres","femtometres","metres","centimetres","millimetres","nanometres","picometres","femtometres","metres","centimetres","millimetres","nanometres","angstroms","femtometres","metres","centimetres","millimetres","nanometres","angstroms","picometres","reciprocal_metres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_picometres","reciprocal_metres","reciprocal_centimetres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_picometres","reciprocal_metres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_angstroms","reciprocal_picometres","reciprocal_metres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_picometres","reciprocal_metres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_angstroms","angstroms_squared","picometres_squared","nanometres_squared","picometres_squared","8pi2_angstroms_squared","nanometres_squared","angstroms_squared","angstroms_cubed","picometres_cubed","nanometres_cubed","picometres_cubed","nanometres_cubed","angstroms_cubed","gigapascals","kilopascals","minutes","seconds","microseconds","hours","seconds","microseconds","hours","minutes","microseconds","hours","minutes","seconds","kelvins","celsius","electrons_per_angstroms_cubed","electrons_per_picometres_cubed","electrons_per_nanometres_cubed","electrons_per_picometres_cubed","electrons_per_nanometres_cubed","electrons_per_angstroms_cubed"],"_item_units_conversion.operator":["*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","/","*","*","/","/","*","/","/","/","-","+","*","*","*","*","*","*"],"_item_units_conversion.factor":["1.0E+02","1.0E+03","1.0E+09","1.0E+10","1.0E+12","1.0E+15","1.0E-02","1.0E+01","1.0E+07","1.0E+08","1.0E+10","1.0E+13","1.0E-03","1.0E-01","1.0E+06","1.0E+07","1.0E+09","1.0E+12","1.0E-09","1.0E-07","1.0E-06","1.0E+01","1.0E+03","1.0E+06","1.0E-10","1.0E-08","1.0E-07","1.0E-01","1.0E+02","1.0E+05","1.0E-12","1.0E-10","1.0E-09","1.0E-03","1.0E-02","1.0E+03","1.0E-15","1.0E-13","1.0E-12","1.0E-06","1.0E-05","1.0E-03","1.0E+02","1.0E-01","1.0E-07","1.0E-08","1.0E-10","1.0E+03","1.0E+01","1.0E-06","1.0E-07","1.0E-09","1.0E+09","1.0E+07","1.0E+06","1.0E-01","1.0E-03","1.0E+10","1.0E+08","1.0E+07","1.0E+01","1.0E-02","1.0E+12","1.0E+10","1.0E+09","1.0E+03","1.0E+01","1.0E+02","1.0E+06","1.0E-02","1.0E+04","78.9568","1.0E-06","1.0E-04","1.0E+03","1.0E+09","1.0E-03","1.0E+06","1.0E-09","1.0E-06","1.0E-06","1.0E+06","6.0E+01","3.6E+03","3.6E+09","6.0E+01","6.0E+01","6.0E+07","3.6E+03","6.0E+01","1.0E+06","3.6E+09","6.0E+07","1.0E+06","273.0","273.0","1.0E+03","1.0E+09","1.0E-03","1.0E+06","1.0E-09","1.0E-06"],"_dictionary_history.version":["1.3.2","1.3.1","1.3.0","1.2.4","1.2.3","1.2.2","1.2.1","1.2","1.1.3","1.1.2","1.1.1","1.1","1.0","0.7.1","0.7.0","0.6.0","0.5.1","0.5","0.4","0.3","0.2","0.1"],"_dictionary_history.update":["2005-06-25","2003-08-13","2003-07-24","2003-07-14","2003-07-03","2003-03-10","2003-02-22","2003-02-07","2001-04-19","2001-03-06","2001-02-16","2001-02-06","2000-12-21","2000-09-29","2000-09-09","1999-01-14","1999-01-03","1999-01-01","1998-08-11","1998-07-04","1997-12-02","1997-01-24"],"_dictionary_history.revision":["  2005-06-25 ITEM_TYPE_LIST: code, ucode, line, uline regexps updated\n              to those of current mmCIF; float modified by allowing integers\n              terminated by a point as valid. The 'time' part of\n              yyyy-mm-dd types made optional in the regexp. (BM)\n\n   2005-06-17 Minor corrections as for proofs for IT G Chapter 4.6\n   (NJA)\n\n   2005-02-21  Minor corrections to spelling and punctuation\n   (NJA)\n\n   2005-01-08 Changes as per Nicola Ashcroft.\n   + Updated example 1 for DIFFRN_MEASUREMENT to agree with mmCIF.\n   + Spelled out \"micrometres\" for \"um\" and \"millimetres\" for \"mm\".\n   + Removed phrase \"which may be stored\" from ARRAY_STRUCTURE\n     description.\n   + Removed unused 'byte-offsets' compressions and updated\n     cites to ITVG for '_array_structure.compression_type'.\n   (HJB)","\n   Changes as per Frances C. Bernstein.\n   + Identify initials.\n   + Adopt British spelling for centre in text.\n   + Set \\p and \\%Angstrom and powers.\n   + Clean up commas and unclear wordings.\n   + Clean up tenses in history.\n   Changes as per Gotzon Madariaga.\n   + Fix the ARRAY_DATA example to align '_array_data.binary_id'\n   and X-Binary-Id.\n   + Add a range to '_array_intensities.gain_esd'.\n   + In the example of DIFFRN_DETECTOR_ELEMENT,\n   '_diffrn_detector_element.id' and\n   '_diffrn_detector_element.detector_id' interchanged.\n   + Fix typos for direction, detector and axes.\n   + Clarify description of polarisation.\n   + Clarify axes in '_diffrn_detector_element.center[1]'\n    '_diffrn_detector_element.center[2]'.\n   + Add local item types for items that are pointers.\n   (HJB)","\n   Changes as per Brian McMahon.\n   + Consistently quote tags embedded in text.\n   + Clean up introductory comments.\n   + Adjust line lengths to fit in 80 character window.\n   + Fix several descriptions in AXIS category which\n     referred to '_axis.type' instead of the current item.\n   + Fix erroneous use of deprecated item\n     '_diffrn_detector_axis.id' in examples for\n     DIFFRN_SCAN_AXIS.\n   + Add deprecated items '_diffrn_detector_axis.id'\n     and '_diffrn_measurement_axis.id'.\n   (HJB)","\n   Changes as per I. David Brown.\n   + Enhance descriptions in DIFFRN_SCAN_AXIS to make them less\n     dependent on the descriptions in DIFFRN_SCAN_FRAME_AXIS.\n   + Provide a copy of the deprecated DIFFRN_FRAME_DATA\n     category for completeness.\n   (HJB)","\n   Cleanup to conform to ITVG.\n   + Correct sign error in ..._cubed units.\n   + Correct '_diffrn_radiation.polarisn_norm' range.\n   (HJB)","\n   Correction of typos in various DIFFRN_SCAN_AXIS descriptions.\n   (HJB)","\n   Correction of ATOM_ for ARRAY_ typos in various descriptions.\n   (HJB)","\n   Corrections to encodings (remove extraneous hyphens) remove\n   extraneous underscore in '_array_structure.encoding_type'\n   enumeration.  Correct typos in items units list.  (HJB)","\n   Another typo corrections by Wilfred Li, and cleanup by HJB.","\n   Several typo corrections by Wilfred Li.","\n   Several typo corrections by JW.","\n   Draft resulting from discussions on header for use at NSLS.  (HJB)\n\n   + Change DIFFRN_FRAME_DATA to DIFFRN_DATA_FRAME.\n\n   + Change '_diffrn_detector_axis.id' to '_diffrn_detector_axis.detector_id'.\n\n   + Add '_diffrn_measurement_axis.measurement_device' and change\n     '_diffrn_measurement_axis.id' to '_diffrn_measurement_axis.measurement_id'.\n\n   + Add '_diffrn_radiation.div_x_source', '_diffrn_radiation.div_y_source',\n    '_diffrn_radiation.div_x_y_source',\n    '_diffrn_radiation.polarizn_source_norm',\n   '_diffrn_radiation.polarizn_source_ratio', '_diffrn_scan.date_end',\n   '_diffrn_scan.date_start', '_diffrn_scan_axis.angle_rstrt_incr',\n   '_diffrn_scan_axis.displacement_rstrt_incr',\n   '_diffrn_scan_frame_axis.angle_increment',\n   '_diffrn_scan_frame_axis.angle_rstrt_incr',\n   '_diffrn_scan_frame_axis.displacement',\n   '_diffrn_scan_frame_axis.displacement_increment',and\n   '_diffrn_scan_frame_axis.displacement_rstrt_incr'.\n\n   + Add '_diffrn_measurement.device' to category key.\n\n   + Update yyyy-mm-dd to allow optional time with fractional seconds\n     for time stamps.\n\n   + Fix typos caught by RS.\n\n   + Add ARRAY_STRUCTURE_LIST_AXIS category, and use concept of axis sets to\n     allow for coupled axes, as in spiral scans.\n\n   + Add examples for fairly complete headers thanks to R. Sweet and P.\n     Ellis.","\n   Release version - few typos and tidying up.  (BM & HJB)\n\n   + Move ITEM_TYPE_LIST, ITEM_UNITS_LIST and DICTIONARY_HISTORY to end\n   of dictionary.\n\n   + Alphabetize dictionary.","\n   Cleanup fixes.  (JW)\n\n   + Correct spelling of diffrn_measurement_axis in '_axis.id'\n\n   + Correct ordering of uses of '_item.mandatory_code' and\n   '_item_default.value'.","\n   Respond to comments by I. David Brown.  (HJB)\n\n   + Add further comments on '\\n' and '\\t'.\n\n   + Update ITEM_UNITS_LIST by taking section from mmCIF dictionary\n     and adding metres.  Change 'meter' to 'metre' throughout.\n\n   + Add missing enumerations to '_array_structure.compression_type'\n     and make 'none' the default.\n\n   + Remove parent-child relationship between\n     '_array_structure_list.index' and '_array_structure_list.precedence'.\n\n   + Improve alphabetization.\n\n   + Fix '_array_intensities_gain.esd' related function.\n\n   + Improve comments in AXIS.\n\n   + Fix DIFFRN_FRAME_DATA example.\n\n   + Remove erroneous DIFFRN_MEASUREMENT example.\n\n   + Add '_diffrn_measurement_axis.id' to the category key.","\n   Remove redundant information for ENC_NONE data.  (HJB)\n\n   + After the D5 remove binary section identifier, size and\n     compression type.\n\n   + Add Control-L to header.","\n   Cleanup of typos and syntax errors.  (HJB)\n\n   + Cleanup example details for DIFFRN_SCAN category.\n\n   + Add missing quote marks for '_diffrn_scan.id' definition.","\n   Modifications for axis definitions and reduction of binary header.  (HJB)\n\n   + Restore '_diffrn_detector.diffrn_id' to DIFFRN_DETECTOR KEY.\n\n   + Add AXIS category.\n\n   + Bring in complete DIFFRN_DETECTOR and DIFFRN_MEASUREMENT categories\n     from cif_mm.dic for clarity.\n\n   + Change '_array_structure.encoding_type' from type code to uline and\n     added X-Binary-Element-Type to MIME header.\n\n   + Add detector beam centre '_diffrn_detector_element.center[1]' and\n     '_diffrn_detector_element.center[2]'.\n\n   + Correct item name of '_diffrn_refln.frame_id'.\n\n   + Replace reference to '_array_intensities.undefined' by\n     '_array_intensities.undefined_value'.\n\n   + Replace references to '_array_intensity.scaling' with\n     '_array_intensities.scaling'.\n\n   + Add DIFFRN_SCAN... categories.","\n   Modifications to the 0.3 imgCIF draft.  (HJB)\n\n   + Reflow comment lines over 80 characters and corrected typos.\n\n   + Update examples and descriptions of MIME encoded data.\n\n   + Change name to cbfext98.dic.","\n   Modifications for imgCIF.  (HJB)\n\n   + Add binary type, which is a text field containing a variant on\n     MIME encoded data.\n\n   + Change type of '_array_data.data' to binary and specify internal\n     structure of raw binary data.\n\n   + Add '_array_data.binary_id', and make\n     '_diffrn_frame_data.binary_id' and '_array_intensities.binary_id'\n     into pointers to this item.","\n   Modifications to the CBF draft.  (JW)\n\n   + Add category hierarchy for describing frame data developed from\n     discussions at the BNL imgCIF Workshop Oct 1997.   The following\n     changes are made in implementing the workshop draft.  Category\n     DIFFRN_ARRAY_DATA is renamed to DIFFRN_FRAME_DATA.  Category\n     DIFFRN_FRAME_TYPE is renamed to DIFFRN_DETECTOR_ELEMENT.   The\n     parent item for '_diffrn_frame_data.array_id' is changed from\n     '_array_structure_list.array_id' to '_array_structure.id'. Item\n     '_diffrn_detector.array_id' is deleted.\n   + Add data item '_diffrn_frame_data.binary_id' to identify data\n     groups within a binary section.  The formal identification of the\n     binary section is still fuzzy.","\n   First draft of this dictionary in DDL 2.1 compliant format by John\n   Westbrook (JW).  This version is adapted from the Crystallographic\n   Binary File (CBF) Format Draft Proposal provided by Andy Hammersley\n   (AH).\n\n   Modifications to the CBF draft.  (JW)\n\n   + In this version the array description has been cast in the categories\n     ARRAY_STRUCTURE and ARRAY_STRUCTURE_LIST.  These categories\n     have been generalized to describe array data  of arbitrary dimension.\n\n   + Array data in this description are contained in the category\n     ARRAY_DATA.  This departs from the CBF notion of data existing\n     in some special comment. In this description, data is handled as an\n     ordinary data item encapsulated in a character data type.   Although\n     data this manner deviates from CIF conventions, it does not violate\n     any DDL 2.1 rules.  DDL 2.1 regular expressions can be used to define\n     the binary representation which will permit some level of data\n     validation.  In this version, the placeholder type code \"any\" has\n     been used. This translates to a regular expression which will match\n     any pattern.\n\n     It should be noted that DDL 2.1 already supports array data objects\n     although these have not been used in the current mmCIF dictionary.\n     It may be possible to use the DDL 2.1 ITEM_STRUCTURE and\n     ITEM_STRUCTURE_LIST categories to provide the information that is\n     carried in by the ARRAY_STRUCTURE and ARRAY_STRUCTURE_LIST.  By\n     moving the array structure to the DDL level it would be possible to\n     define an array type as well as a regular expression defining the\n     data format.\n\n   + Multiple array sections can be properly handled within a single\n     datablock."],"Frames":{"array_data":{"_category.description":["    Data items in the ARRAY_DATA category are the containers for\n     the array data items described in the category ARRAY_STRUCTURE."],"_category.id":["array_data"],"_category.mandatory_code":["no"],"_category_key.name":["_array_data.array_id","_array_data.binary_id"],"_category_group.id":["inclusive_group","array_data_group"],"_category_examples.detail":["\n        Example 1 -\n\n        This example shows two binary data blocks.  The first one\n        was compressed by the CBF_CANONICAL compression algorithm and is\n        presented as hexadecimal data.  The first character 'H' on the\n        data lines means hexadecimal.  It could have been 'O' for octal\n        or 'D' for decimal.  The second character on the line shows\n        the number of bytes in each word (in this case '4'), which then\n        requires eight hexadecimal digits per word.  The third character\n        gives the order of octets within a word, in this case '<'\n        for the ordering 4321 (i.e. 'big-endian').  Alternatively, the\n        character '>' could have been used for the ordering 1234\n        (i.e. 'little-endian').  The block has a 'message digest'\n        to check the integrity of the data.\n\n        The second block is similar, but uses CBF_PACKED compression\n        and BASE64 encoding.  Note that the size and the digest are\n        different."],"_category_examples.case":["\n\n        loop_\n        _array_data.array_id\n        _array_data.binary_id\n        _array_data.data\n        image_1 1\n        ;\n        --CIF-BINARY-FORMAT-SECTION--\n        Content-Type: application/octet-stream;\n             conversions=\"x-CBF_CANONICAL\"\n        Content-Transfer-Encoding: X-BASE16\n        X-Binary-Size: 3927126\n        X-Binary-ID: 1\n        Content-MD5: u2sTJEovAHkmkDjPi+gWsg==\n\n        # Hexadecimal encoding, byte 0, byte order ...21\n        #\n        H4< 0050B810 00000000 00000000 00000000 000F423F 00000000 00000000 ...\n        ....\n        --CIF-BINARY-FORMAT-SECTION----\n        ;\n        image_2 2\n        ;\n        --CIF-BINARY-FORMAT-SECTION--\n        Content-Type: application/octet-stream;\n             conversions=\"x-CBF-PACKED\"\n        Content-Transfer-Encoding: BASE64\n        X-Binary-Size: 3745758\n        X-Binary-ID: 2\n        Content-MD5: 1zsJjWPfol2GYl2V+QSXrw==\n\n        ELhQAAAAAAAA...\n        ...\n        --CIF-BINARY-FORMAT-SECTION----\n        ;"]},"_array_data.array_id":{"_item_description.description":["             This item is a pointer to _array_structure.id in the\n              ARRAY_STRUCTURE category."],"_item.name":["_array_data.array_id"],"_item.category_id":["array_data"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_array_data.binary_id":{"_item_description.description":["             This item is an integer identifier which, along with\n              _array_data.array_id, should uniquely identify the\n              particular block of array data.\n\n              If _array_data.binary_id is not explicitly given,\n              it defaults to 1.\n\n              The value of _array_data.binary_id distinguishes\n              among multiple sets of data with the same array\n              structure.\n\n              If the MIME header of the data array specifies a\n              value for X-Binary-ID, the value of  _array_data.binary_id\n              should be equal to the value given for X-Binary-ID."],"_item.name":["_array_data.binary_id","_diffrn_data_frame.binary_id","_array_intensities.binary_id"],"_item.category_id":["array_data","diffrn_data_frame","array_intensities"],"_item.mandatory_code":["implicit","implicit","implicit"],"_item_linked.child_name":["_diffrn_data_frame.binary_id","_array_intensities.binary_id"],"_item_linked.parent_name":["_array_data.binary_id","_array_data.binary_id"],"_item_default.value":["1"],"_item_type.code":["int"],"_item_range.maximum":["1",false],"_item_range.minimum":["1","1"]},"_array_data.data":{"_item_description.description":["             The value of _array_data.data contains the array data\n              encapsulated in a STAR string.\n\n              The representation used is a variant on the\n              Multipurpose Internet Mail Extensions (MIME) specified\n              in RFC 2045-2049 by N. Freed et al.  The boundary\n              delimiter used in writing an imgCIF or CBF is\n              \"--CIF-BINARY-FORMAT-SECTION--\" (including the\n              required initial \"--\").\n\n              The Content-Type may be any of the discrete types permitted\n              in RFC 2045; 'application/octet-stream' is recommended.\n              If an octet stream was compressed, the compression should\n              be specified by the parameter 'conversions=\"x-CBF_PACKED\"'\n              or the parameter 'conversions=\"x-CBF_CANONICAL\"'.\n\n              The Content-Transfer-Encoding may be 'BASE64',\n              'Quoted-Printable', 'X-BASE8', 'X-BASE10' or\n              'X-BASE16' for an imgCIF or 'BINARY' for a CBF.  The\n              octal, decimal and hexadecimal transfer encodings are\n              for convenience in debugging and are not recommended\n              for archiving and data interchange.\n\n              In an imgCIF file, the encoded binary data begin after\n              the empty line terminating the header.  In a CBF, the\n              raw binary data begin after an empty line terminating\n              the header and after the sequence:\n\n              Octet   Hex   Decimal  Purpose\n                0     0C       12    (Ctrl-L) page break\n                1     1A       26    (Ctrl-Z) stop listings in MS-DOS\n                2     04       04    (Ctrl-D) stop listings in UNIX\n                3     D5      213    binary section begins\n\n              None of these octets are included in the calculation of\n              the message size or in the calculation of the\n              message digest.\n\n              The X-Binary-Size header specifies the size of the\n              equivalent binary data in octets.  If compression was\n              used, this size is the size after compression, including\n              any book-keeping fields.  An adjustment is made for\n              the deprecated binary formats in which eight bytes of binary\n              header are used for the compression type.  In this case,\n              the eight bytes used for the compression type are subtracted\n              from the size, so that the same size will be reported\n              if the compression type is supplied in the MIME header.\n              Use of the MIME header is the recommended way to\n              supply the compression type.  In general, no portion of\n              the  binary header is included in the calculation of the size.\n\n              The X-Binary-Element-Type header specifies the type of\n              binary data in the octets, using the same descriptive\n              phrases as in _array_structure.encoding_type.  The default\n              value is 'unsigned 32-bit integer'.\n\n              An MD5 message digest may, optionally, be used. The 'RSA Data\n              Security, Inc. MD5 Message-Digest Algorithm' should be used.\n              No portion of the header is included in the calculation of the\n              message digest.\n\n              If the Transfer Encoding is 'X-BASE8', 'X-BASE10' or\n              'X-BASE16', the data are presented as octal, decimal or\n              hexadecimal data organized into lines or words.  Each word\n              is created by composing octets of data in fixed groups of\n              2, 3, 4, 6 or 8 octets, either in the order ...4321 ('big-\n              endian') or 1234... ('little-endian').  If there are fewer\n              than the specified number of octets to fill the last word,\n              then the missing octets are presented as '==' for each\n              missing octet.  Exactly two equal signs are used for each\n              missing octet even for octal and decimal encoding.\n              The format of lines is:\n\n              rnd xxxxxx xxxxxx xxxxxx\n\n              where r is 'H', 'O' or 'D' for hexadecimal, octal or\n              decimal, n is the number of octets per word and d is '<'\n              or '>' for the '...4321' and '1234...' octet orderings,\n              respectively.  The '==' padding for the last word should\n              be on the appropriate side to correspond to the missing\n              octets, e.g.\n\n              H4< FFFFFFFF FFFFFFFF 07FFFFFF ====0000\n\n              or\n\n              H3> FF0700 00====\n\n              For these hexadecimal, octal and decimal formats only,\n              comments beginning with '#' are permitted to improve\n              readability.\n\n              BASE64 encoding follows MIME conventions.  Octets are\n              in groups of three: c1, c2, c3.  The resulting 24 bits\n              are broken into four six-bit quantities, starting with\n              the high-order six bits (c1 >> 2) of the first octet, then\n              the low-order two bits of the first octet followed by the\n              high-order four bits of the second octet [(c1 & 3)<<4 | (c2>>4)],\n              then the bottom four bits of the second octet followed by the\n              high-order two bits of the last octet [(c2 & 15)<<2 | (c3>>6)],\n              then the bottom six bits of the last octet (c3 & 63).  Each\n              of these four quantities is translated into an ASCII character\n              using the mapping:\n\n                        1         2         3         4         5         6\n              0123456789012345678901234567890123456789012345678901234567890123\n              |         |         |         |         |         |         |\n              ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789+/\n\n              with short groups of octets padded on the right with one '='\n              if c3 is missing, and with '==' if both c2 and c3 are missing.\n\n              QUOTED-PRINTABLE encoding also follows MIME conventions, copying\n              octets without translation if their ASCII values are 32...38,\n              42, 48...57, 59, 60, 62, 64...126 and the octet is not a ';'\n              in column 1.  All other characters are translated to =nn, where\n              nn is the hexadecimal encoding of the octet.  All lines are\n              'wrapped' with a terminating '=' (i.e. the MIME conventions\n              for an implicit line terminator are never used)."],"_item.name":["_array_data.data"],"_item.category_id":["array_data"],"_item.mandatory_code":["yes"],"_item_type.code":["binary"]},"array_element_size":{"_category.description":["    Data items in the ARRAY_ELEMENT_SIZE category record the physical\n     size of array elements along each array dimension."],"_category.id":["array_element_size"],"_category.mandatory_code":["no"],"_category_key.name":["_array_element_size.array_id","_array_element_size.index"],"_category_group.id":["inclusive_group","array_data_group"],"_category_examples.detail":["      Example 1 - a regular 2D array with a uniform element dimension\n                        of 1220 nanometres."],"_category_examples.case":["\n        loop_\n       _array_element_size.array_id\n       _array_element_size.index\n       _array_element_size.size\n        image_1   1    1.22e-6\n        image_1   2    1.22e-6"]},"_array_element_size.array_id":{"_item_description.description":["            This item is a pointer to _array_structure.id in the\n              ARRAY_STRUCTURE category."],"_item.name":["_array_element_size.array_id"],"_item.category_id":["array_element_size"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_array_element_size.index":{"_item_description.description":["            This item is a pointer to _array_structure_list.index in\n              the ARRAY_STRUCTURE_LIST category."],"_item.name":["_array_element_size.index"],"_item.category_id":["array_element_size"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_array_element_size.size":{"_item_description.description":["              The size in metres of an image element in this\n               dimension. This supposes that the elements are arranged\n               on a regular grid."],"_item.name":["_array_element_size.size"],"_item.category_id":["array_element_size"],"_item.mandatory_code":["yes"],"_item_type.code":["float"],"_item_units.code":["metres"],"_item_range.maximum":[false],"_item_range.minimum":["0.0"]},"array_intensities":{"_category.description":["             Data items in the ARRAY_INTENSITIES category record the\n              information required to recover the intensity data from\n              the set of data values stored in the ARRAY_DATA category.\n\n              The detector may have a complex relationship\n              between the raw intensity values and the number of\n              incident photons.  In most cases, the number stored\n              in the final array will have a simple linear relationship\n              to the actual number of incident photons, given by\n              _array_intensities.gain.  If raw, uncorrected values\n              are presented (e.g. for calibration experiments), the\n              value of _array_intensities.linearity will be 'raw'\n              and _array_intensities.gain will not be used.\n"],"_category.id":["array_intensities"],"_category.mandatory_code":["no"],"_category_key.name":["_array_intensities.array_id","_array_intensities.binary_id"],"_category_group.id":["inclusive_group","array_data_group"],"_category_examples.detail":["\n        Example 1"],"_category_examples.case":["\n        loop_\n        _array_intensities.array_id\n        _array_intensities.linearity\n        _array_intensities.gain\n        _array_intensities.overload\n        _array_intensities.undefined_value\n        image_1   linear  1.2    655535   0"]},"_array_intensities.array_id":{"_item_description.description":["             This item is a pointer to _array_structure.id in the\n              ARRAY_STRUCTURE category."],"_item.name":["_array_intensities.array_id"],"_item.category_id":["array_intensities"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_array_intensities.binary_id":{"_item_description.description":["             This item is a pointer to _array_data.binary_id in the\n              ARRAY_DATA category."],"_item.name":["_array_intensities.binary_id"],"_item.category_id":["array_intensities"],"_item.mandatory_code":["implicit"],"_item_type.code":["int"]},"_array_intensities.gain":{"_item_description.description":["              Detector 'gain'. The factor by which linearized\n               intensity count values should be divided to produce\n               true photon counts."],"_item.name":["_array_intensities.gain"],"_item.category_id":["array_intensities"],"_item.mandatory_code":["yes"],"_item_type.code":["float"],"_item_range.maximum":[false],"_item_range.minimum":["0.0"],"_item_units.code":["counts_per_photon"],"_item_related.related_name":["_array_intensities.gain_esd"],"_item_related.function_code":["associated_value"]},"_array_intensities.gain_esd":{"_item_description.description":["     The estimated standard deviation in detector 'gain'."],"_item.name":["_array_intensities.gain_esd"],"_item.category_id":["array_intensities"],"_item.mandatory_code":["yes"],"_item_type.code":["float"],"_item_range.maximum":[false],"_item_range.minimum":["0.0"],"_item_units.code":["counts_per_photon"],"_item_related.related_name":["_array_intensities.gain"],"_item_related.function_code":["associated_esd"]},"_array_intensities.linearity":{"_item_description.description":["             The intensity linearity scaling method used to convert\n              from the raw intensity to the stored element value:\n\n               'linear' is linear.\n\n               'offset'  means that the value defined by\n               _array_intensities.offset should be added to each\n                element value.\n\n               'scaling' means that the value defined by\n               _array_intensities.scaling should be multiplied with each\n               element value.\n\n               'scaling_offset' is the combination of the two previous cases,\n               with the scale factor applied before the offset value.\n\n               'sqrt_scaled' means that the square root of raw\n               intensities multiplied by _array_intensities.scaling is\n               calculated and stored, perhaps rounded to the nearest\n               integer. Thus, linearization involves dividing the stored\n               values by _array_intensities.scaling and squaring the\n               result.\n\n               'logarithmic_scaled' means that the logarithm base 10 of\n               raw intensities multiplied by _array_intensities.scaling\n               is calculated and stored, perhaps rounded to the nearest\n               integer. Thus, linearization involves dividing the stored\n               values by _array_intensities.scaling and calculating 10\n               to the power of this number.\n\n               'raw' means that the data are a set of raw values straight\n               from the detector."],"_item.name":["_array_intensities.linearity"],"_item.category_id":["array_intensities"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_enumeration.value":["linear","offset","scaling","scaling_offset","sqrt_scaled","logarithmic_scaled","raw"],"_item_enumeration.detail":[false,"             The value defined by  _array_intensities.offset should\n               be added to each element value.","              The value defined by _array_intensities.scaling should be\n               multiplied with each element value.","             The combination of the scaling and offset\n               with the scale factor applied before the offset value.","              The square root of raw intensities multiplied by\n               _array_intensities.scaling is calculated and stored,\n               perhaps rounded to the nearest integer. Thus,\n               linearization involves dividing the stored\n               values by _array_intensities.scaling and squaring the\n               result.","              The logarithm base 10 of raw intensities multiplied by\n               _array_intensities.scaling  is calculated and stored,\n               perhaps rounded to the nearest integer. Thus,\n               linearization involves dividing the stored values by\n               _array_intensities.scaling and calculating 10 to the\n               power of this number.","             The array consists of raw values to which no corrections have\n               been applied.  While the handling of the data is similar to\n               that given for 'linear' data with no offset, the meaning of\n               the data differs in that the number of incident photons is\n               not necessarily linearly related to the number of counts\n               reported.  This value is intended for use either in\n               calibration experiments or to allow for handling more\n               complex data-fitting algorithms than are allowed for by\n               this data item."]},"_array_intensities.offset":{"_item_description.description":["              Offset value to add to array element values in the manner\n               described by the item _array_intensities.linearity."],"_item.name":["_array_intensities.offset"],"_item.category_id":["array_intensities"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_array_intensities.overload":{"_item_description.description":["          The saturation intensity level for this data array."],"_item.name":["_array_intensities.overload"],"_item.category_id":["array_intensities"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["counts"]},"_array_intensities.scaling":{"_item_description.description":["\n               Multiplicative scaling value to be applied to array data\n               in the manner described by item\n               _array_intensities.linearity."],"_item.name":["_array_intensities.scaling"],"_item.category_id":["array_intensities"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_array_intensities.undefined_value":{"_item_description.description":["              A value to be substituted for undefined values in\n               the data array."],"_item.name":["_array_intensities.undefined_value"],"_item.category_id":["array_intensities"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"array_structure":{"_category.description":["     Data items in the ARRAY_STRUCTURE category record the organization and\n     encoding of array data in the ARRAY_DATA category."],"_category.id":["array_structure"],"_category.mandatory_code":["no"],"_category_key.name":["_array_structure.id"],"_category_group.id":["inclusive_group","array_data_group"],"_category_examples.detail":["    Example 1 -"],"_category_examples.case":["\n     loop_\n    _array_structure.id\n    _array_structure.encoding_type\n    _array_structure.compression_type\n    _array_structure.byte_order\n     image_1       \"unsigned 16-bit integer\"  none  little_endian"]},"_array_structure.byte_order":{"_item_description.description":["             The order of bytes for integer values which require more\n               than 1 byte.\n\n               (IBM PCs and compatibles, and Dec VAXs use low-byte-first\n               ordered integers, whereas Hewlett Packard 700\n               series, Sun-4 and Silicon Graphics use high-byte-first\n               ordered integers.  Dec Alphas can produce/use either\n               depending on a compiler switch.)"],"_item.name":["_array_structure.byte_order"],"_item.category_id":["array_structure"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_enumeration.value":["big_endian","little_endian"],"_item_enumeration.detail":["       The first byte in the byte stream of the bytes which make up an\n        integer value is the most significant byte of an integer.","       The last byte in the byte stream of the bytes which make up an\n        integer value is the most significant byte of an integer."]},"_array_structure.compression_type":{"_item_description.description":["            Type of data-compression method used to compress the array\n              data."],"_item.name":["_array_structure.compression_type"],"_item.category_id":["array_structure"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_default.value":["none"],"_item_enumeration.value":["none","packed","canonical"],"_item_enumeration.detail":["       Data are stored in normal format as defined by\n        _array_structure.encoding_type and\n        _array_structure.byte_order.","       Using the 'packed' compression scheme, a CCP4-style packing\n        (International Tables for Crystallography Volume G,\n        Section 5.6.3.2)","       Using the 'canonical' compression scheme (International Tables\n        for Crystallography Volume G, Section 5.6.3.1)"]},"_array_structure.encoding_type":{"_item_description.description":["              Data encoding of a single element of array data.\n\n               In several cases, the IEEE format is referenced.\n               See IEEE Standard 754-1985 (IEEE, 1985).\n\n               Ref: IEEE (1985). IEEE Standard for Binary Floating-Point\n               Arithmetic. ANSI/IEEE Std 754-1985. New York: Institute of\n               Electrical and Electronics Engineers."],"_item.name":["_array_structure.encoding_type"],"_item.category_id":["array_structure"],"_item.mandatory_code":["yes"],"_item_type.code":["uline"],"_item_enumeration.value":["unsigned 8-bit integer","signed 8-bit integer","unsigned 16-bit integer","signed 16-bit integer","unsigned 32-bit integer","signed 32-bit integer","signed 32-bit real IEEE","signed 64-bit real IEEE","signed 32-bit complex IEEE"]},"_array_structure.id":{"_item_description.description":["             The value of _array_structure.id must uniquely identify\n              each item of array data."],"_item.name":["_array_structure.id","_array_data.array_id","_array_structure_list.array_id","_array_intensities.array_id","_diffrn_data_frame.array_id"],"_item.category_id":["array_structure","array_data","array_structure_list","array_intensities","diffrn_data_frame"],"_item.mandatory_code":["yes","yes","yes","yes","yes"],"_item_type.code":["code"],"_item_linked.child_name":["_array_data.array_id","_array_structure_list.array_id","_array_intensities.array_id","_diffrn_data_frame.array_id"],"_item_linked.parent_name":["_array_structure.id","_array_structure.id","_array_structure.id","_array_structure.id"]},"array_structure_list":{"_category.description":["    Data items in the ARRAY_STRUCTURE_LIST category record the size\n     and organization of each array dimension.\n\n     The relationship to physical axes may be given."],"_category.id":["array_structure_list"],"_category.mandatory_code":["no"],"_category_key.name":["_array_structure_list.array_id","_array_structure_list.index"],"_category_group.id":["inclusive_group","array_data_group"],"_category_examples.detail":["      Example 1 - An image array of 1300 x 1200 elements.  The raster\n                        order of the image is left to right (increasing) in the\n                        first dimension and bottom to top (decreasing) in\n                        the second dimension."],"_category_examples.case":["\n        loop_\n       _array_structure_list.array_id\n       _array_structure_list.index\n       _array_structure_list.dimension\n       _array_structure_list.precedence\n       _array_structure_list.direction\n       _array_structure_list.axis_set_id\n        image_1   1    1300    1     increasing  ELEMENT_X\n        image_1   2    1200    2     decreasing  ELEMENY_Y"]},"_array_structure_list.array_id":{"_item_description.description":["             This item is a pointer to _array_structure.id in the\n              ARRAY_STRUCTURE category."],"_item.name":["_array_structure_list.array_id"],"_item.category_id":["array_structure_list"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_array_structure_list.axis_set_id":{"_item_description.description":["              This is a descriptor for the physical axis or set of axes\n               corresponding to an array index.\n\n               This data item is related to the axes of the detector\n               itself given in DIFFRN_DETECTOR_AXIS, but usually differs\n               in that the axes in this category are the axes of the\n               coordinate system of reported data points, while the axes in\n               DIFFRN_DETECTOR_AXIS are the physical axes\n               of the detector describing the 'poise' of the detector as an\n               overall physical object.\n\n               If there is only one axis in the set, the identifier of\n               that axis should be used as the identifier of the set."],"_item.name":["_array_structure_list.axis_set_id","_array_structure_list_axis.axis_set_id"],"_item.category_id":["array_structure_list","array_structure_list_axis"],"_item.mandatory_code":["yes","implicit"],"_item_type.code":["code"],"_item_linked.child_name":["_array_structure_list_axis.axis_set_id"],"_item_linked.parent_name":["_array_structure_list.axis_set_id"]},"_array_structure_list.dimension":{"_item_description.description":["              The number of elements stored in the array structure in this\n               dimension."],"_item.name":["_array_structure_list.dimension"],"_item.category_id":["array_structure_list"],"_item.mandatory_code":["yes"],"_item_type.code":["int"],"_item_range.maximum":["1",false],"_item_range.minimum":["1","1"]},"_array_structure_list.direction":{"_item_description.description":["        Identifies the direction in which this array index changes."],"_item.name":["_array_structure_list.direction"],"_item.category_id":["array_structure_list"],"_item.mandatory_code":["yes"],"_item_type.code":["int"],"_item_enumeration.value":["increasing","decreasing"],"_item_enumeration.detail":["        Indicates the index changes from 1 to the maximum dimension","        Indicates the index changes from the maximum dimension to 1"]},"_array_structure_list.index":{"_item_description.description":["               Identifies the one-based index of the row or column in the\n               array structure."],"_item.name":["_array_structure_list.index","_array_structure_list.precedence","_array_element_size.index"],"_item.category_id":["array_structure_list","array_structure_list","array_element_size"],"_item.mandatory_code":["yes","yes","yes"],"_item_type.code":["int"],"_item_linked.child_name":["_array_element_size.index"],"_item_linked.parent_name":["_array_structure_list.index"],"_item_range.maximum":["1",false],"_item_range.minimum":["1","1"]},"_array_structure_list.precedence":{"_item_description.description":["              Identifies the rank order in which this array index changes\n               with respect to other array indices.  The precedence of 1\n               indicates the index which changes fastest."],"_item.name":["_array_structure_list.precedence"],"_item.category_id":["array_structure_list"],"_item.mandatory_code":["yes"],"_item_type.code":["int"],"_item_range.maximum":["1",false],"_item_range.minimum":["1","1"]},"array_structure_list_axis":{"_category.description":["    Data items in the ARRAY_STRUCTURE_LIST_AXIS category describe\n     the physical settings of sets of axes for the centres of pixels that\n     correspond to data points described in the\n     ARRAY_STRUCTURE_LIST category.\n\n     In the simplest cases, the physical increments of a single axis correspond\n     to the increments of a single array index.  More complex organizations,\n     e.g. spiral scans, may require coupled motions along multiple axes.\n\n     Note that a spiral scan uses two coupled axes: one for the angular\n     direction and one for the radial direction.  This differs from a\n     cylindrical scan for which the two axes are not coupled into one set."],"_category.id":["array_structure_list_axis"],"_category.mandatory_code":["no"],"_category_key.name":["_array_structure_list_axis.axis_set_id","_array_structure_list_axis.axis_id"],"_category_group.id":["inclusive_group","array_data_group"]},"_array_structure_list_axis.axis_id":{"_item_description.description":["              The value of this data item is the identifier of one of\n               the axes in the set of axes for which settings are being\n               specified.\n\n               Multiple axes may be specified for the same value of\n               _array_structure_list_axis.axis_set_id.\n\n               This item is a pointer to _axis.id in the\n               AXIS category."],"_item.name":["_array_structure_list_axis.axis_id"],"_item.category_id":["array_structure_list_axis"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_array_structure_list_axis.axis_set_id":{"_item_description.description":["              The value of this data item is the identifier of the\n               set of axes for which axis settings are being specified.\n\n               Multiple axes may be specified for the same value of\n               _array_structure_list_axis.axis_set_id.\n\n               This item is a pointer to\n               _array_structure_list.axis_set_id\n               in the ARRAY_STRUCTURE_LIST category.\n\n               If this item is not specified, it defaults to the corresponding\n               axis identifier."],"_item.name":["_array_structure_list_axis.axis_set_id"],"_item.category_id":["array_structure_list_axis"],"_item.mandatory_code":["implicit"],"_item_type.code":["code"]},"_array_structure_list_axis.angle":{"_item_description.description":["              The setting of the specified axis in degrees for the first\n               data point of the array index with the corresponding value\n               of _array_structure_list.axis_set_id.  If the index is\n               specified as 'increasing', this will be the centre of the\n               pixel with index value 1.  If the index is specified as\n               'decreasing', this will be the centre of the pixel with\n               maximum index value."],"_item.name":["_array_structure_list_axis.angle"],"_item.category_id":["array_structure_list_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_array_structure_list_axis.angle_increment":{"_item_description.description":["             The pixel-centre-to-pixel-centre increment in the angular\n               setting of the specified axis in degrees.  This is not\n               meaningful in the case of 'constant velocity' spiral scans\n               and should not be specified for this case.\n\n               See _array_structure_list_axis.angular_pitch.\n"],"_item.name":["_array_structure_list_axis.angle_increment"],"_item.category_id":["array_structure_list_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_array_structure_list_axis.displacement":{"_item_description.description":["              The setting of the specified axis in millimetres for the first\n               data point of the array index with the corresponding value\n               of _array_structure_list.axis_set_id.  If the index is\n               specified as 'increasing', this will be the centre of the\n               pixel with index value 1.  If the index is specified as\n               'decreasing', this will be the centre of the pixel with\n               maximum index value."],"_item.name":["_array_structure_list_axis.displacement"],"_item.category_id":["array_structure_list_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_array_structure_list_axis.displacement_increment":{"_item_description.description":["              The pixel-centre-to-pixel-centre increment for the displacement\n               setting of the specified axis in millimetres."],"_item.name":["_array_structure_list_axis.displacement_increment"],"_item.category_id":["array_structure_list_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_array_structure_list_axis.angular_pitch":{"_item_description.description":["              The pixel-centre-to-pixel-centre distance for a one-step\n               change in the setting of the specified axis in millimetres.\n\n               This is meaningful only for 'constant velocity' spiral scans\n               or for uncoupled angular scans at a constant radius\n               (cylindrical scans) and should not be specified for cases\n               in which the angle between pixels (rather than the distance\n               between pixels) is uniform.\n\n               See _array_structure_list_axis.angle_increment."],"_item.name":["_array_structure_list_axis.angular_pitch"],"_item.category_id":["array_structure_list_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_array_structure_list_axis.radial_pitch":{"_item_description.description":["              The radial distance from one 'cylinder' of pixels to the\n               next in millimetres.  If the scan is a 'constant velocity'\n               scan with differing angular displacements between pixels,\n               the value of this item may differ significantly from the\n               value of _array_structure_list_axis.displacement_increment."],"_item.name":["_array_structure_list_axis.radial_pitch"],"_item.category_id":["array_structure_list_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"axis":{"_category.description":["    Data items in the AXIS category record the information required\n     to describe the various goniometer, detector, source and other\n     axes needed to specify a data collection.  The location of each\n     axis is specified by two vectors: the axis itself, given as a unit\n     vector, and an offset to the base of the unit vector.  These vectors\n     are referenced to a right-handed laboratory coordinate system with\n     its origin in the sample or specimen:\n\n                             | Y (to complete right-handed system)\n                             |\n                             |\n                             |\n                             |\n                             |\n                             |________________X\n                            /       principal goniometer axis\n                           /\n                          /\n                         /\n                        /\n                       /Z (to source)\n\n\n\n     Axis 1 (X): The X-axis is aligned to the mechanical axis pointing from\n     the sample or specimen along the  principal axis of the goniometer.\n\n     Axis 2 (Y): The Y-axis completes an orthogonal right-handed system\n     defined by the X-axis and the Z-axis (see below).\n\n     Axis 3 (Z): The Z-axis is derived from the source axis which goes from\n     the sample to the source.  The Z-axis is the component of the source axis\n     in the direction of the source orthogonal to the X-axis in the plane\n     defined by the X-axis and the source axis.\n\n     These axes are based on the goniometer, not on the orientation of the\n     detector, gravity etc.  The vectors necessary to specify all other\n     axes are given by sets of three components in the order (X, Y, Z).\n     If the axis involved is a rotation axis, it is right-handed, i.e. as\n     one views the object to be rotated from the origin (the tail) of the\n     unit vector, the rotation is clockwise.  If a translation axis is\n     specified, the direction of the unit vector specifies the sense of\n     positive translation.\n\n     Note:  This choice of coordinate system is similar to but significantly\n     different from the choice in MOSFLM (Leslie & Powell, 2004).  In MOSFLM,\n     X is along the X-ray beam (the CBF/imgCIF Z axis) and Z is along the\n     rotation axis.\n\n     All rotations are given in degrees and all translations are given in mm.\n\n     Axes may be dependent on one another.  The X-axis is the only goniometer\n     axis the direction of which is strictly connected to the hardware.  All\n     other axes are specified by the positions they would assume when the\n     axes upon which they depend are at their zero points.\n\n     When specifying detector axes, the axis is given to the beam centre.\n     The location of the beam centre on the detector should be given in the\n     DIFFRN_DETECTOR category in distortion-corrected millimetres from\n     the (0,0) corner of the detector.\n\n     It should be noted that many different origins arise in the definition\n     of an experiment.  In particular, as noted above, it is necessary to\n     specify the location of the beam centre on the detector in terms\n     of the origin of the detector, which is, of course, not coincident\n     with the centre of the sample.\n\n     Ref:  Leslie, A. G. W. &  Powell, H. (2004). MOSFLM v6.11.\n     MRC Laboratory of Molecular Biology, Hills Road, Cambridge, England.\n     http://www.CCP4.ac.uk/dist/x-windows/Mosflm/."],"_category.id":["axis"],"_category.mandatory_code":["no"],"_category_key.name":["_axis.id","_axis.equipment"],"_category_group.id":["inclusive_group","axis_group","diffrn_group"],"_category_examples.detail":["       Example 1\n\n        This example shows the axis specification of the axes of a kappa-\n        geometry goniometer [see Stout, G. H. & Jensen, L. H. (1989). X-ray\n        structure determination. A practical\n        guide, 2nd ed. p. 134. New York: Wiley Interscience].\n\n        There are three axes specified, and no offsets.  The outermost axis,\n        omega, is pointed along the X axis.  The next innermost axis, kappa,\n        is at a 50 degree angle to the X axis, pointed away from the source.\n        The innermost axis, phi, aligns with the X axis when omega and\n        phi are at their zero points.  If T-omega, T-kappa and T-phi\n        are the transformation matrices derived from the axis settings,\n        the complete transformation would be:\n            x' = (T-omega) (T-kappa) (T-phi) x","       Example 2\n\n        This example show the axis specification of the axes of a\n        detector, source and gravity.  The order has been changed as a\n        reminder that the ordering of presentation of tokens is not\n        significant.  The centre of rotation of the detector has been taken\n        to be 68 millimetres in the direction away from the source."],"_category_examples.case":["\n         loop_\n        _axis.id\n        _axis.type\n        _axis.equipment\n        _axis.depends_on\n        _axis.vector[1] _axis.vector[2] _axis.vector[3]\n        omega rotation goniometer     .    1        0        0\n        kappa rotation goniometer omega    -.64279  0       -.76604\n        phi   rotation goniometer kappa    1        0        0","\n        loop_\n        _axis.id\n        _axis.type\n        _axis.equipment\n        _axis.depends_on\n        _axis.vector[1] _axis.vector[2] _axis.vector[3]\n        _axis.offset[1] _axis.offset[2] _axis.offset[3]\n        source       .        source     .       0     0     1   . . .\n        gravity      .        gravity    .       0    -1     0   . . .\n        tranz     translation detector rotz      0     0     1   0 0 -68\n        twotheta  rotation    detector   .       1     0     0   . . .\n        roty      rotation    detector twotheta  0     1     0   0 0 -68\n        rotz      rotation    detector roty      0     0     1   0 0 -68"]},"_axis.depends_on":{"_item_description.description":["             The value of _axis.depends_on specifies the next outermost\n              axis upon which this axis depends.\n\n              This item is a pointer to _axis.id in the same category."],"_item.name":["_axis.depends_on"],"_item.category_id":["axis"],"_item.mandatory_code":["no"]},"_axis.equipment":{"_item_description.description":["             The value of  _axis.equipment specifies the type of\n              equipment using the axis:  'goniometer', 'detector',\n              'gravity', 'source' or 'general'."],"_item.name":["_axis.equipment"],"_item.category_id":["axis"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_default.value":["general"],"_item_enumeration.value":["goniometer","detector","general","gravity","source"],"_item_enumeration.detail":["equipment used to orient or position samples","equipment used to detect reflections","equipment used for general purposes","axis specifying the downward direction","axis specifying the direction sample to source"]},"_axis.offset[1]":{"_item_description.description":["              The [1] element of the three-element vector used to specify\n               the offset to the base of a rotation or translation axis.\n\n               The vector is specified in millimetres."],"_item.name":["_axis.offset[1]"],"_item.category_id":["axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_axis.offset[2]":{"_item_description.description":["              The [2] element of the three-element vector used to specify\n               the offset to the base of a rotation or translation axis.\n\n               The vector is specified in millimetres."],"_item.name":["_axis.offset[2]"],"_item.category_id":["axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_axis.offset[3]":{"_item_description.description":["              The [3] element of the three-element vector used to specify\n               the offset to the base of a rotation or translation axis.\n\n               The vector is specified in millimetres."],"_item.name":["_axis.offset[3]"],"_item.category_id":["axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_axis.id":{"_item_description.description":["             The value of _axis.id must uniquely identify\n              each axis relevant to the experiment.  Note that multiple\n              pieces of equipment may share the same axis (e.g. a twotheta\n              arm), so the category key for AXIS also includes the\n              equipment."],"_item.name":["_axis.id","_array_structure_list_axis.axis_id","_diffrn_detector_axis.axis_id","_diffrn_measurement_axis.axis_id","_diffrn_scan_axis.axis_id","_diffrn_scan_frame_axis.axis_id"],"_item.category_id":["axis","array_structure_list_axis","diffrn_detector_axis","diffrn_measurement_axis","diffrn_scan_axis","diffrn_scan_frame_axis"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes"],"_item_type.code":["code"],"_item_linked.child_name":["_axis.depends_on","_array_structure_list_axis.axis_id","_diffrn_detector_axis.axis_id","_diffrn_measurement_axis.axis_id","_diffrn_scan_axis.axis_id","_diffrn_scan_frame_axis.axis_id"],"_item_linked.parent_name":["_axis.id","_axis.id","_axis.id","_axis.id","_axis.id","_axis.id"]},"_axis.type":{"_item_description.description":["             The value of _axis.type specifies the type of\n              axis:  'rotation' or 'translation' (or 'general' when\n              the type is not relevant, as for gravity)."],"_item.name":["_axis.type"],"_item.category_id":["axis"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_default.value":["general"],"_item_enumeration.value":["rotation","translation","general"],"_item_enumeration.detail":["right-handed axis of rotation","translation in the direction of the axis","axis for which the type is not relevant"]},"_axis.vector[1]":{"_item_description.description":["              The [1] element of the three-element vector used to specify\n               the direction of a rotation or translation axis.\n               The vector should be normalized to be a unit vector and\n               is dimensionless."],"_item.name":["_axis.vector[1]"],"_item.category_id":["axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_axis.vector[2]":{"_item_description.description":["              The [2] element of the three-element vector used to specify\n               the direction of a rotation or translation axis.\n               The vector should be normalized to be a unit vector and\n               is dimensionless."],"_item.name":["_axis.vector[2]"],"_item.category_id":["axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_axis.vector[3]":{"_item_description.description":["              The [3] element of the three-element vector used to specify\n               the direction of a rotation or translation axis.\n               The vector should be normalized to be a unit vector and\n               is dimensionless."],"_item.name":["_axis.vector[3]"],"_item.category_id":["axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"diffrn_data_frame":{"_category.description":["             Data items in the DIFFRN_DATA_FRAME category record\n              the details about each frame of data.\n\n              The items in this category were previously in a\n              DIFFRN_FRAME_DATA category, which is now deprecated.\n              The items from the old category are provided\n              as aliases but should not be used for new work."],"_category.id":["diffrn_data_frame"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_data_frame.id","_diffrn_data_frame.detector_element_id"],"_category_group.id":["inclusive_group","array_data_group"],"_category_examples.detail":["     Example 1 - a frame containing data from four frame elements.\n                       Each frame element has a common array configuration\n                       'array_1' described in ARRAY_STRUCTURE and related\n                       categories.  The data for each detector element are\n                       stored in four groups of binary data in the\n                       ARRAY_DATA category, linked by the array_id and\n                       binary_id."],"_category_examples.case":["\n        loop_\n        _diffrn_data_frame.id\n        _diffrn_data_frame.detector_element_id\n        _diffrn_data_frame.array_id\n        _diffrn_data_frame.binary_id\n        frame_1   d1_ccd_1  array_1  1\n        frame_1   d1_ccd_2  array_1  2\n        frame_1   d1_ccd_3  array_1  3\n        frame_1   d1_ccd_4  array_1  4"]},"_diffrn_data_frame.array_id":{"_item_description.description":["            This item is a pointer to _array_structure.id in the\n              ARRAY_STRUCTURE category."],"_item.name":["_diffrn_data_frame.array_id"],"_item.category_id":["diffrn_data_frame"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_frame_data.array_id"],"_item_aliases.dictionary":["cif_img.dic"],"_item_aliases.version":["1.0"],"_item_type.code":["code"]},"_diffrn_data_frame.binary_id":{"_item_description.description":["             This item is a pointer to _array_data.binary_id in the\n              ARRAY_DATA category."],"_item.name":["_diffrn_data_frame.binary_id"],"_item.category_id":["diffrn_data_frame"],"_item.mandatory_code":["implicit"],"_item_aliases.alias_name":["_diffrn_frame_data.binary_id"],"_item_aliases.dictionary":["cif_img.dic"],"_item_aliases.version":["1.0"],"_item_type.code":["int"]},"_diffrn_data_frame.detector_element_id":{"_item_description.description":["              This item is a pointer to _diffrn_detector_element.id\n               in the DIFFRN_DETECTOR_ELEMENT category."],"_item.name":["_diffrn_data_frame.detector_element_id"],"_item.category_id":["diffrn_data_frame"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_frame_data.detector_element_id"],"_item_aliases.dictionary":["cif_img.dic"],"_item_aliases.version":["1.0"],"_item_type.code":["code"]},"_diffrn_data_frame.id":{"_item_description.description":["             The value of _diffrn_data_frame.id must uniquely identify\n              each complete frame of data."],"_item.name":["_diffrn_data_frame.id","_diffrn_refln.frame_id","_diffrn_scan.frame_id_start","_diffrn_scan.frame_id_end","_diffrn_scan_frame.frame_id","_diffrn_scan_frame_axis.frame_id"],"_item.category_id":["diffrn_data_frame","diffrn_refln","diffrn_scan","diffrn_scan","diffrn_scan_frame","diffrn_scan_frame_axis"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes"],"_item_aliases.alias_name":["_diffrn_frame_data.id"],"_item_aliases.dictionary":["cif_img.dic"],"_item_aliases.version":["1.0"],"_item_type.code":["code"],"_item_linked.child_name":["_diffrn_refln.frame_id","_diffrn_scan.frame_id_start","_diffrn_scan.frame_id_end","_diffrn_scan_frame.frame_id","_diffrn_scan_frame_axis.frame_id"],"_item_linked.parent_name":["_diffrn_data_frame.id","_diffrn_data_frame.id","_diffrn_data_frame.id","_diffrn_data_frame.id","_diffrn_data_frame.id"]},"diffrn_detector":{"_category.description":["              Data items in the DIFFRN_DETECTOR category describe the\n               detector used to measure the scattered radiation, including\n               any analyser and post-sample collimation."],"_category.id":["diffrn_detector"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_detector.diffrn_id","_diffrn_detector.id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["     Example 1 - based on PDB entry 5HVP and laboratory records for the\n                       structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _diffrn_detector.diffrn_id             'd1'\n    _diffrn_detector.detector              'multiwire'\n    _diffrn_detector.type                  'Siemens'"]},"_diffrn_detector.details":{"_item_description.description":["              A description of special aspects of the radiation detector."],"_item.name":["_diffrn_detector.details"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_detector_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["slow mode"]},"_diffrn_detector.detector":{"_item_description.description":["              The general class of the radiation detector."],"_item.name":["_diffrn_detector.detector"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_detector","_diffrn_detector"],"_item_aliases.dictionary":["cifdic.c91","cif_core.dic"],"_item_aliases.version":["1.0","2.0"],"_item_type.code":["text"],"_item_examples.case":["photographic film","scintillation counter","CCD plate","BF~3~ counter"]},"_diffrn_detector.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category.\n\n               The value of _diffrn.id uniquely defines a set of\n               diffraction data."],"_item.name":["_diffrn_detector.diffrn_id"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_detector.dtime":{"_item_description.description":["              The deadtime in microseconds of the detector(s) used to\n               measure the diffraction intensities."],"_item.name":["_diffrn_detector.dtime"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_detector_dtime","_diffrn_detector_dtime"],"_item_aliases.dictionary":["cifdic.c91","cif_core.dic"],"_item_aliases.version":["1.0","2.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["microseconds"]},"_diffrn_detector.id":{"_item_description.description":["              The value of _diffrn_detector.id must uniquely identify\n               each detector used to collect each diffraction data set.\n\n               If the value of _diffrn_detector.id is not given, it is\n               implicitly equal to the value of\n               _diffrn_detector.diffrn_id."],"_item.name":["_diffrn_detector.id","_diffrn_detector_axis.detector_id"],"_item.category_id":["diffrn_detector","diffrn_detector_axis"],"_item.mandatory_code":["implicit","yes"],"_item_linked.child_name":["_diffrn_detector_axis.detector_id"],"_item_linked.parent_name":["_diffrn_detector.id"],"_item_type.code":["code"]},"_diffrn_detector.number_of_axes":{"_item_description.description":["             The value of _diffrn_detector.number_of_axes gives the\n               number of axes of the positioner for the detector identified\n               by _diffrn_detector.id.\n\n               The word 'positioner' is a general term used in\n               instrumentation design for devices that are used to change\n               the positions of portions of apparatus by linear\n               translation, rotation or combinations of such motions.\n\n               Axes which are used to provide a coordinate system for the\n               face of an area detetctor should not be counted for this\n               data item.\n\n               The description of each axis should be provided by entries\n               in DIFFRN_DETECTOR_AXIS."],"_item.name":["_diffrn_detector.number_of_axes"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_diffrn_detector.type":{"_item_description.description":["              The make, model or name of the detector device used."],"_item.name":["_diffrn_detector.type"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_detector_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"diffrn_detector_axis":{"_category.description":["     Data items in the DIFFRN_DETECTOR_AXIS category associate\n     axes with detectors."],"_category.id":["diffrn_detector_axis"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_detector_axis.detector_id","_diffrn_detector_axis.axis_id"],"_category_group.id":["inclusive_group","diffrn_group"]},"_diffrn_detector_axis.axis_id":{"_item_description.description":["              This data item is a pointer to _axis.id in\n               the AXIS category."],"_item.name":["_diffrn_detector_axis.axis_id"],"_item.category_id":["diffrn_detector_axis"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_detector_axis.detector_id":{"_item_description.description":["             This data item is a pointer to _diffrn_detector.id in\n               the DIFFRN_DETECTOR category.\n\n               This item was previously named _diffrn_detector_axis.id,\n               which is now a deprecated name.  The old name is\n               provided as an alias but should not be used for new work.\n"],"_item.name":["_diffrn_detector_axis.detector_id"],"_item.category_id":["diffrn_detector_axis"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_detector_axis.id"],"_item_aliases.dictionary":["cif_img.dic"],"_item_aliases.version":["1.0"],"_item_type.code":["code"]},"diffrn_detector_element":{"_category.description":["             Data items in the DIFFRN_DETECTOR_ELEMENT category record\n              the details about spatial layout and other characteristics\n              of each element of a detector which may have multiple elements.\n\n              In most cases, giving more detailed information\n              in ARRAY_STRUCTURE_LIST and ARRAY_STRUCTURE_LIST_AXIS\n              is preferable to simply providing the centre of the\n              detector element."],"_category.id":["diffrn_detector_element"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_detector_element.id","_diffrn_detector_element.detector_id"],"_category_group.id":["inclusive_group","array_data_group"],"_category_examples.detail":["       Example 1 - Detector d1 is composed of four CCD detector elements,\n        each 200 mm by 200 mm, arranged in a square, in the pattern\n\n                   1     2\n                      *\n                   3     4\n\n        Note that the beam centre is slightly displaced from each of the\n        detector elements, just beyond the lower right corner of 1,\n        the lower left corner of 2, the upper right corner of 3 and\n        the upper left corner of 4."],"_category_examples.case":["\n        loop_\n        _diffrn_detector_element.detector_id\n        _diffrn_detector_element.id\n        _diffrn_detector_element.center[1]\n        _diffrn_detector_element.center[2]\n        d1     d1_ccd_1  201.5 -1.5\n        d1     d1_ccd_2  -1.8  -1.5\n        d1     d1_ccd_3  201.6 201.4\n        d1     d1_ccd_4  -1.7  201.5"]},"_diffrn_detector_element.center[1]":{"_item_description.description":["             The value of _diffrn_detector_element.center[1] is the X\n              component of the distortion-corrected beam centre in\n              millimetres from the (0, 0) (lower-left) corner of the\n              detector element viewed from the sample side.\n\n              The X and Y axes are the laboratory coordinate system\n              coordinates defined in the AXIS category measured\n              when all positioning axes for the detector are at their zero\n              settings.  If the resulting X or Y axis is then orthogonal to the\n              detector, the Z axis is used instead of the orthogonal axis.\n"],"_item.name":["_diffrn_detector_element.center[1]"],"_item.category_id":["diffrn_detector_element"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_detector_element.center[2]":{"_item_description.description":["             The value of _diffrn_detector_element.center[2] is the Y\n              component of the distortion-corrected beam centre in\n              millimetres from the (0, 0) (lower-left) corner of the\n              detector element viewed from the sample side.\n\n              The X and Y axes are the laboratory coordinate system\n              coordinates defined in the AXIS category measured\n              when all positioning axes for the detector are at their zero\n              settings.  If the resulting X or Y axis is then orthogonal to the\n              detector, the Z axis is used instead of the orthogonal axis.\n"],"_item.name":["_diffrn_detector_element.center[2]"],"_item.category_id":["diffrn_detector_element"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_detector_element.id":{"_item_description.description":["             The value of _diffrn_detector_element.id must uniquely\n              identify each element of a detector."],"_item.name":["_diffrn_detector_element.id"],"_item.category_id":["diffrn_detector_element"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_linked.child_name":["_diffrn_data_frame.detector_element_id"],"_item_linked.parent_name":["_diffrn_detector_element.id"]},"_diffrn_detector_element.detector_id":{"_item_description.description":["              This item is a pointer to _diffrn_detector.id\n               in the DIFFRN_DETECTOR category."],"_item.name":["_diffrn_detector_element.detector_id"],"_item.category_id":["diffrn_detector_element"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"diffrn_measurement":{"_category.description":["              Data items in the DIFFRN_MEASUREMENT category record details\n               about the device used to orient and/or position the crystal\n               during data measurement and the manner in which the\n               diffraction data were measured."],"_category.id":["diffrn_measurement"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_measurement.device","_diffrn_measurement.diffrn_id","_diffrn_measurement.id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                       structure corresponding to PDB entry 5HVP.","     Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n      [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn_measurement.diffrn_id          'd1'\n    _diffrn_measurement.device             '3-circle camera'\n    _diffrn_measurement.device_type        'Supper model x'\n    _diffrn_measurement.device_details     'none'\n    _diffrn_measurement.method             'omega scan'\n    _diffrn_measurement.details\n    ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector\n      angle 22.5 degrees\n    ;","\n    _diffrn_measurement.diffrn_id       's1'\n    _diffrn_measurement.device_type     'Philips PW1100/20 diffractometer'\n    _diffrn_measurement.method          'theta/2theta (\\q/2\\q)'"]},"_diffrn_measurement.device":{"_item_description.description":["              The general class of goniometer or device used to support\n               and orient the specimen.\n\n               If the value of _diffrn_measurement.device is not given,\n               it is implicitly equal to the value of\n               _diffrn_measurement.diffrn_id.\n\n               Either _diffrn_measurement.device or\n               _diffrn_measurement.id may be used to link to other\n               categories.  If the experimental setup admits multiple\n               devices, then _diffrn_measurement.id is used to provide\n               a unique link."],"_item.name":["_diffrn_measurement.device","_diffrn_measurement_axis.measurement_device"],"_item.category_id":["diffrn_measurement","diffrn_measurement_axis"],"_item.mandatory_code":["implicit","implicit"],"_item_linked.child_name":["_diffrn_measurement_axis.measurement_device"],"_item_linked.parent_name":["_diffrn_measurement.device"],"_item_aliases.alias_name":["_diffrn_measurement_device"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["3-circle camera","4-circle camera","kappa-geometry camera","oscillation camera","precession camera"]},"_diffrn_measurement.device_details":{"_item_description.description":["              A description of special aspects of the device used to\n               measure the diffraction intensities."],"_item.name":["_diffrn_measurement.device_details"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_device_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 commercial goniometer modified locally to\n                                  allow for 90\\% \\t arc"]},"_diffrn_measurement.device_type":{"_item_description.description":["              The make, model or name of the measurement device\n               (goniometer) used."],"_item.name":["_diffrn_measurement.device_type"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_device_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Supper model q","Huber model r","Enraf-Nonius model s","home-made"]},"_diffrn_measurement.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_measurement.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_measurement.details":{"_item_description.description":["              A description of special aspects of the intensity\n               measurement."],"_item.name":["_diffrn_measurement.details"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 440 frames, 0.20 degrees, 150 sec, detector\n                                  distance 12 cm, detector angle 22.5 degrees"]},"_diffrn_measurement.id":{"_item_description.description":["\n               The value of _diffrn_measurement.id must uniquely identify\n               the set of mechanical characteristics of the device used to\n               orient and/or position the sample used during the collection\n               of each diffraction data set.\n\n               If the value of _diffrn_measurement.id is not given, it is\n               implicitly equal to the value of\n               _diffrn_measurement.diffrn_id.\n\n               Either _diffrn_measurement.device or\n               _diffrn_measurement.id may be used to link to other\n               categories.  If the experimental setup admits multiple\n               devices, then _diffrn_measurement.id is used to provide\n               a unique link."],"_item.name":["_diffrn_measurement.id","_diffrn_measurement_axis.measurement_id"],"_item.category_id":["diffrn_measurement","diffrn_measurement_axis"],"_item.mandatory_code":["implicit","implicit"],"_item_linked.child_name":["_diffrn_measurement_axis.measurement_id"],"_item_linked.parent_name":["_diffrn_measurement.id"],"_item_type.code":["code"]},"_diffrn_measurement.method":{"_item_description.description":["              Method used to measure intensities."],"_item.name":["_diffrn_measurement.method"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_method"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["profile data from theta/2theta (\\q/2\\q) scans"]},"_diffrn_measurement.number_of_axes":{"_item_description.description":["              The value of _diffrn_measurement.number_of_axes gives the\n               number of axes of the positioner for the goniometer or\n               other sample orientation or positioning device identified\n               by _diffrn_measurement.id.\n\n               The description of the axes should be provided by entries in\n               DIFFRN_MEASUREMENT_AXIS."],"_item.name":["_diffrn_measurement.number_of_axes"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_diffrn_measurement.specimen_support":{"_item_description.description":["              The physical device used to support the crystal during data\n               collection."],"_item.name":["_diffrn_measurement.specimen_support"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_specimen_support"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["glass capillary","quartz capillary","fiber","metal loop"]},"diffrn_measurement_axis":{"_category.description":["     Data items in the DIFFRN_MEASUREMENT_AXIS category associate\n     axes with goniometers."],"_category.id":["diffrn_measurement_axis"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_measurement_axis.measurement_device","_diffrn_measurement_axis.measurement_id","_diffrn_measurement_axis.axis_id"],"_category_group.id":["inclusive_group","diffrn_group"]},"_diffrn_measurement_axis.axis_id":{"_item_description.description":["              This data item is a pointer to _axis.id in\n               the AXIS category."],"_item.name":["_diffrn_measurement_axis.axis_id"],"_item.category_id":["diffrn_measurement_axis"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_measurement_axis.measurement_device":{"_item_description.description":["              This data item is a pointer to _diffrn_measurement.device\n               in the DIFFRN_MEASUREMENT category."],"_item.name":["_diffrn_measurement_axis.measurement_device"],"_item.category_id":["diffrn_measurement_axis"],"_item.mandatory_code":["implicit"],"_item_type.code":["text"]},"_diffrn_measurement_axis.measurement_id":{"_item_description.description":["              This data item is a pointer to _diffrn_measurement.id in\n               the DIFFRN_MEASUREMENT category.\n\n               This item was previously named _diffrn_measurement_axis.id,\n               which is now a deprecated name.  The old name is\n               provided as an alias but should not be used for new work.\n"],"_item.name":["_diffrn_measurement_axis.measurement_id"],"_item.category_id":["diffrn_measurement_axis"],"_item_aliases.alias_name":["_diffrn_measurement_axis.id"],"_item_aliases.dictionary":["cif_img.dic"],"_item_aliases.version":["1.0"],"_item.mandatory_code":["implicit"],"_item_type.code":["code"]},"diffrn_radiation":{"_category.description":["              Data items in the DIFFRN_RADIATION category describe\n               the radiation used for measuring diffraction intensities,\n               its collimation and monochromatization before the sample.\n\n               Post-sample treatment of the beam is described by data\n               items in the DIFFRN_DETECTOR category."],"_category.id":["diffrn_radiation"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_radiation.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["   Example 1 - based on PDB entry 5HVP and laboratory records for the\n                     structure corresponding to PDB entry 5HVP.","    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn_radiation.diffrn_id            'set1'\n\n    _diffrn_radiation.collimation          '0.3 mm double pinhole'\n    _diffrn_radiation.monochromator        'graphite'\n    _diffrn_radiation.type                 'Cu K\\a'\n    _diffrn_radiation.wavelength_id         1","\n    _diffrn_radiation.wavelength_id    1\n    _diffrn_radiation.type             'Cu K\\a'\n    _diffrn_radiation.monochromator    'graphite'"]},"_diffrn_radiation.collimation":{"_item_description.description":["              The collimation or focusing applied to the radiation."],"_item.name":["_diffrn_radiation.collimation"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_collimation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["0.3 mm double-pinhole","0.5 mm","focusing mirrors"]},"_diffrn_radiation.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_radiation.diffrn_id"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_radiation.div_x_source":{"_item_description.description":["              Beam crossfire in degrees parallel to the laboratory X axis\n               (see AXIS category).\n\n               This is a characteristic of the X-ray beam as it illuminates\n               the sample (or specimen) after all monochromation and\n               collimation.\n\n               This is the standard uncertainty (e.s.d.)  of the directions of\n               photons in the XZ plane around the mean source beam\n               direction.\n\n               Note that for some synchrotrons this value is specified\n               in milliradians, in which case a conversion is needed.\n               To convert a value in milliradians to a value in degrees,\n               multiply by 0.180 and divide by pi."],"_item.name":["_diffrn_radiation.div_x_source"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_radiation.div_y_source":{"_item_description.description":["              Beam crossfire in degrees parallel to the laboratory Y axis\n               (see AXIS category).\n\n               This is a characteristic of the X-ray beam as it illuminates\n               the sample (or specimen) after all monochromation and\n               collimation.\n\n               This is the standard uncertainty (e.s.d.) of the directions\n               of photons in the YZ plane around the mean source beam\n               direction.\n\n               Note that for some synchrotrons this value is specified\n               in milliradians, in which case a conversion is needed.\n               To convert a value in milliradians to a value in degrees,\n               multiply by 0.180 and divide by pi."],"_item.name":["_diffrn_radiation.div_y_source"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"],"_item_default.value":["0.0"]},"_diffrn_radiation.div_x_y_source":{"_item_description.description":["              Beam crossfire correlation in degrees squared between the\n               crossfire laboratory X-axis component and the crossfire\n               laboratory Y-axis component (see AXIS category).\n\n               This is a characteristic of the X-ray beam as it illuminates\n               the sample (or specimen) after all monochromation and\n               collimation.\n\n               This is the mean of the products of the deviations of the\n               direction of each photon in XZ plane times the deviations\n               of the direction of the same photon in the YZ plane\n               around the mean source beam direction.  This will be zero\n               for uncorrelated crossfire.\n\n               Note that for some synchrotrons, this value is specified in\n               milliradians squared, in which case a conversion is\n               needed. To convert a value in milliradians squared to a value\n               in degrees squared, multiply by 0.180**2 and divide by pi**2."],"_item.name":["_diffrn_radiation.div_x_y_source"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees_squared"],"_item_default.value":["0.0"]},"_diffrn_radiation.filter_edge":{"_item_description.description":["              Absorption edge in angstroms of the radiation filter used."],"_item.name":["_diffrn_radiation.filter_edge"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_filter_edge"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_diffrn_radiation.inhomogeneity":{"_item_description.description":["              Half-width in millimetres of the incident beam in the\n               direction perpendicular to the diffraction plane."],"_item.name":["_diffrn_radiation.inhomogeneity"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_inhomogeneity"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_radiation.monochromator":{"_item_description.description":["              The method used to obtain monochromatic radiation. If a\n               monochromator crystal is used, the material and the\n               indices of the Bragg reflection are specified."],"_item.name":["_diffrn_radiation.monochromator"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_monochromator"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Zr filter","Ge 220","none","equatorial mounted graphite"]},"_diffrn_radiation.polarisn_norm":{"_item_description.description":["              The angle in degrees, as viewed from the specimen, between the\n               perpendicular component of the polarization and the diffraction\n               plane. See _diffrn_radiation_polarisn_ratio."],"_item.name":["_diffrn_radiation.polarisn_norm"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_polarisn_norm"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","-90.0"],"_item_range.minimum":["90.0","-90.0","-90.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_radiation.polarisn_ratio":{"_item_description.description":["              Polarization ratio of the diffraction beam incident on the\n               crystal. This is the ratio of the perpendicularly polarized to\n               the parallel polarized component of the radiation. The\n               perpendicular component forms an angle of\n               _diffrn_radiation.polarisn_norm to the normal to the\n               diffraction plane of the sample (i.e. the plane containing\n               the incident and reflected beams)."],"_item.name":["_diffrn_radiation.polarisn_ratio"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_polarisn_ratio"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_diffrn_radiation.polarizn_source_norm":{"_item_description.description":["              The angle in degrees, as viewed from the specimen, between\n               the normal to the polarization plane and the laboratory Y\n               axis as defined in the AXIS category.\n\n               Note that this is the angle of polarization of the source\n               photons, either directly from a synchrotron beamline or\n               from a monchromator.\n\n               This differs from the value of\n               _diffrn_radiation.polarisn_norm\n               in that _diffrn_radiation.polarisn_norm refers to\n               polarization relative to the diffraction plane rather than\n               to the laboratory axis system.\n\n               In the case of an unpolarized beam, or a beam with true\n               circular polarization, in which no single plane of\n               polarization can be determined, the plane should be taken\n               as the XZ plane and the angle as 0.\n\n               See _diffrn_radiation.polarizn_source_ratio."],"_item.name":["_diffrn_radiation.polarizn_source_norm"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_range.maximum":["90.0","90.0","-90.0"],"_item_range.minimum":["90.0","-90.0","-90.0"],"_item_type.code":["float"],"_item_units.code":["degrees"],"_item_default.value":["0.0"]},"_diffrn_radiation.polarizn_source_ratio":{"_item_description.description":["              (Ip-In)/(Ip+In), where Ip is the intensity\n               (amplitude squared) of the electric vector in the plane of\n               polarization and In is the intensity (amplitude squared)\n               of the electric vector in the plane of the normal to the\n               plane of polarization.\n\n               In the case of an unpolarized beam, or a beam with true\n               circular polarization, in which no single plane of\n               polarization can be determined, the plane is to be taken\n               as the XZ plane and the normal is parallel to the Y axis.\n\n               Thus, if there was complete polarization in the plane of\n               polarization, the value of\n               _diffrn_radiation.polarizn_source_ratio would be 1, and\n               for an unpolarized beam\n               _diffrn_radiation.polarizn_source_ratio would have a\n               value of 0.\n\n               If the X axis has been chosen to lie in the plane of\n               polarization, this definition will agree with the definition\n               of 'MONOCHROMATOR' in the Denzo glossary, and values of near\n               1 should be expected for a bending-magnet source.  However,\n               if the X axis were perpendicular to the polarization plane\n               (not a common choice), then the Denzo value would be the\n               negative of _diffrn_radiation.polarizn_source_ratio.\n\n               See http://www.hkl-xray.com for information on Denzo and\n               Otwinowski & Minor (1997).\n\n               This differs both in the choice of ratio and choice of\n               orientation from _diffrn_radiation.polarisn_ratio, which,\n               unlike _diffrn_radiation.polarizn_source_ratio, is\n               unbounded.\n\n               Reference: Otwinowski, Z. & Minor, W. (1997). 'Processing of\n               X-ray diffraction data collected in oscillation mode.' Methods\n               Enzymol. 276, 307-326."],"_item.name":["_diffrn_radiation.polarizn_source_ratio"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_range.maximum":["1.0","1.0","-1.0"],"_item_range.minimum":["1.0","-1.0","-1.0"],"_item_type.code":["float"]},"_diffrn_radiation.probe":{"_item_description.description":["              Name of the type of radiation used. It is strongly\n               recommended that this be given so that the\n               probe radiation is clearly specified."],"_item.name":["_diffrn_radiation.probe"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_probe"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_enumeration.value":["x-ray","neutron","electron","gamma"]},"_diffrn_radiation.type":{"_item_description.description":["              The nature of the radiation. This is typically a description\n               of the X-ray wavelength in Siegbahn notation."],"_item.name":["_diffrn_radiation.type"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["CuK\\a","Cu K\\a~1~","Cu K-L~2,3~","white-beam"]},"_diffrn_radiation.xray_symbol":{"_item_description.description":["              The IUPAC symbol for the X-ray wavelength for the probe\n               radiation."],"_item.name":["_diffrn_radiation.xray_symbol"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_xray_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_enumeration.value":["K-L~3~","K-L~2~","K-M~3~","K-L~2,3~"],"_item_enumeration.detail":["K\\a~1~ in older Siegbahn notation","K\\a~2~ in older Siegbahn notation","K\\b~1~ in older Siegbahn notation","use where K-L~3~ and K-L~2~ are not resolved"]},"_diffrn_radiation.wavelength_id":{"_item_description.description":["              This data item is a pointer to\n               _diffrn_radiation_wavelength.id in the\n               DIFFRN_RADIATION_WAVELENGTH category."],"_item.name":["_diffrn_radiation.wavelength_id"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"diffrn_refln":{"_category.description":["    This category redefinition has been added to extend the key of\n     the standard DIFFRN_REFLN category."],"_category.id":["diffrn_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_refln.frame_id"],"_category_group.id":["inclusive_group","diffrn_group"]},"_diffrn_refln.frame_id":{"_item_description.description":["              This item is a pointer to _diffrn_data_frame.id\n               in the DIFFRN_DATA_FRAME category."],"_item.name":["_diffrn_refln.frame_id"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"diffrn_scan":{"_category.description":["    Data items in the DIFFRN_SCAN category describe the parameters of one\n     or more scans, relating axis positions to frames.\n"],"_category.id":["diffrn_scan"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_scan.id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["   Example 1 - derived from a suggestion by R. M. Sweet.\n\n   The vector of each axis is not given here, because it is provided in\n   the AXIS category.  By making _diffrn_scan_axis.scan_id and\n   _diffrn_scan_axis.axis_id keys of the DIFFRN_SCAN_AXIS category,\n   an arbitrary number of scanning and fixed axes can be specified for a\n   scan.  In this example, three rotation axes and one translation axis\n   at nonzero values are specified, with one axis stepping.  There is no\n   reason why more axes could not have been specified to step. Range\n   information has been specified, but note that it can be calculated from\n   the  number of frames and the increment, so the data item\n   _diffrn_scan_axis.angle_range could be dropped.\n\n   Both the sweep data and the data for a single frame are specified.\n\n   Note that the information on how the axes are stepped is given twice,\n   once in terms of the overall averages in the value of\n   _diffrn_scan.integration_time and the values for DIFFRN_SCAN_AXIS,\n   and precisely for the given frame in the value for\n   _diffrn_scan_frame.integration_time and the values for\n   DIFFRN_SCAN_FRAME_AXIS.  If dose-related adjustments are made to\n   scan times and nonlinear stepping is done, these values may differ.\n   Therefore, in interpreting the data for a particular frame it is\n   important to use the frame-specific data.","  Example 2 - a more extensive example (R. M. Sweet, P. J. Ellis &\n   H. J. Bernstein).\n\n   A detector is placed 240 mm along the Z axis from the goniometer.\n   This leads to a choice:  either the axes of\n   the detector are defined at the origin, and then a Z setting of -240\n   is entered, or the axes are defined with the necessary Z offset.\n   In this case, the setting is used and the offset is left as zero.\n   This axis is called DETECTOR_Z.\n\n   The axis for positioning the detector in the Y direction depends\n   on the detector Z axis.  This axis is called DETECTOR_Y.\n\n   The axis for positioning the detector in the X direction depends\n   on the detector Y axis (and therefore on the detector Z axis).\n   This axis is called DETECTOR_X.\n\n   This detector may be rotated around the Y axis.  This rotation axis\n   depends on the three translation axes.  It is called DETECTOR_PITCH.\n\n   A coordinate system is defined on the face of the detector in terms of\n   2300 0.150 mm pixels in each direction.  The ELEMENT_X axis is used to\n   index the first array index of the data array and the ELEMENT_Y\n   axis is used to index the second array index.  Because the pixels\n   are 0.150mm x 0.150mm, the centre of the first pixel is at (0.075,\n   0.075) in this coordinate system.","   Example 3 - Example 2 revised for a spiral scan (R. M. Sweet,\n    P. J. Ellis & H. J. Bernstein).\n\n   A detector is placed 240 mm along the Z axis from the\n   goniometer, as in Example 2 above, but in this example the\n   image plate is scanned in a spiral pattern from the outside edge in.\n\n   The axis for positioning the detector in the Y direction depends\n   on the detector Z axis.  This axis is called DETECTOR_Y.\n\n   The axis for positioning the detector in the X direction depends\n   on the detector Y axis (and therefore on the detector Z axis).\n   This axis is called DETECTOR_X.\n\n   This detector may be rotated around the Y axis.  This rotation axis\n   depends on the three translation axes.  It is called DETECTOR_PITCH.\n\n   A coordinate system is defined on the face of the detector in\n   terms of a coupled rotation axis and radial scan axis to form\n   a spiral scan.  The rotation axis is called  ELEMENT_ROT  and the\n   radial axis is called ELEMENT_RAD.  A 150 micrometre radial pitch\n   and a 75 micrometre 'constant velocity' angular pitch are assumed.\n\n   Indexing is carried out first on the rotation axis and the radial axis\n   is made to be dependent on it.\n\n   The two axes are coupled to form an axis set ELEMENT_SPIRAL."],"_category_examples.case":["\n      _diffrn_scan.id                   1\n      _diffrn_scan.date_start         '2001-11-18T03:26:42'\n      _diffrn_scan.date_end           '2001-11-18T03:36:45'\n      _diffrn_scan.integration_time    3.0\n      _diffrn_scan.frame_id_start      mad_L2_000\n      _diffrn_scan.frame_id_end        mad_L2_200\n      _diffrn_scan.frames              201\n\n       loop_\n      _diffrn_scan_axis.scan_id\n      _diffrn_scan_axis.axis_id\n      _diffrn_scan_axis.angle_start\n      _diffrn_scan_axis.angle_range\n      _diffrn_scan_axis.angle_increment\n      _diffrn_scan_axis.displacement_start\n      _diffrn_scan_axis.displacement_range\n      _diffrn_scan_axis.displacement_increment\n\n       1 omega 200.0 20.0 0.1 . . .\n       1 kappa -40.0  0.0 0.0 . . .\n       1 phi   127.5  0.0 0.0 . . .\n       1 tranz  . . .   2.3 0.0 0.0\n\n      _diffrn_scan_frame.scan_id                   1\n      _diffrn_scan_frame.date               '2001-11-18T03:27:33'\n      _diffrn_scan_frame.integration_time    3.0\n      _diffrn_scan_frame.frame_id            mad_L2_018\n      _diffrn_scan_frame.frame_number        18\n\n      loop_\n      _diffrn_scan_frame_axis.frame_id\n      _diffrn_scan_frame_axis.axis_id\n      _diffrn_scan_frame_axis.angle\n      _diffrn_scan_frame_axis.angle_increment\n      _diffrn_scan_frame_axis.displacement\n      _diffrn_scan_frame_axis.displacement_increment\n\n       mad_L2_018 omega 201.8  0.1 . .\n       mad_L2_018 kappa -40.0  0.0 . .\n       mad_L2_018 phi   127.5  0.0 . .\n       mad_L2_018 tranz  .     .  2.3 0.0\n","    ###CBF: VERSION 1.1\n\n     data_image_1\n\n     # category DIFFRN\n     _diffrn.id P6MB\n     _diffrn.crystal_id P6MB_CRYSTAL7\n\n     # category DIFFRN_SOURCE\n     loop_\n     _diffrn_source.diffrn_id\n     _diffrn_source.source\n     _diffrn_source.type\n      P6MB synchrotron 'SSRL beamline 9-1'\n\n     # category DIFFRN_RADIATION\n     loop_\n     _diffrn_radiation.diffrn_id\n     _diffrn_radiation.wavelength_id\n     _diffrn_radiation.monochromator\n     _diffrn_radiation.polarizn_source_ratio\n     _diffrn_radiation.polarizn_source_norm\n     _diffrn_radiation.div_x_source\n     _diffrn_radiation.div_y_source\n     _diffrn_radiation.div_x_y_source\n      P6MB WAVELENGTH1 'Si 111' 0.8 0.0 0.08\n     0.01 0.00\n\n     # category DIFFRN_RADIATION_WAVELENGTH\n     loop_\n     _diffrn_radiation_wavelength.id\n     _diffrn_radiation_wavelength.wavelength\n     _diffrn_radiation_wavelength.wt\n      WAVELENGTH1 0.98 1.0\n\n     # category DIFFRN_DETECTOR\n     loop_\n     _diffrn_detector.diffrn_id\n     _diffrn_detector.id\n     _diffrn_detector.type\n     _diffrn_detector.number_of_axes\n      P6MB MAR345-SN26 'MAR 345' 4\n\n     # category DIFFRN_DETECTOR_AXIS\n     loop_\n     _diffrn_detector_axis.detector_id\n     _diffrn_detector_axis.axis_id\n      MAR345-SN26 DETECTOR_X\n      MAR345-SN26 DETECTOR_Y\n      MAR345-SN26 DETECTOR_Z\n      MAR345-SN26 DETECTOR_PITCH\n\n     # category DIFFRN_DETECTOR_ELEMENT\n     loop_\n     _diffrn_detector_element.id\n     _diffrn_detector_element.detector_id\n      ELEMENT1 MAR345-SN26\n\n     # category DIFFRN_DATA_FRAME\n     loop_\n     _diffrn_data_frame.id\n     _diffrn_data_frame.detector_element_id\n     _diffrn_data_frame.array_id\n     _diffrn_data_frame.binary_id\n      FRAME1 ELEMENT1 ARRAY1 1\n\n     # category DIFFRN_MEASUREMENT\n     loop_\n     _diffrn_measurement.diffrn_id\n     _diffrn_measurement.id\n     _diffrn_measurement.number_of_axes\n     _diffrn_measurement.method\n      P6MB GONIOMETER 3 rotation\n\n     # category DIFFRN_MEASUREMENT_AXIS\n     loop_\n     _diffrn_measurement_axis.measurement_id\n     _diffrn_measurement_axis.axis_id\n      GONIOMETER GONIOMETER_PHI\n      GONIOMETER GONIOMETER_KAPPA\n      GONIOMETER GONIOMETER_OMEGA\n\n     # category DIFFRN_SCAN\n     loop_\n     _diffrn_scan.id\n     _diffrn_scan.frame_id_start\n     _diffrn_scan.frame_id_end\n     _diffrn_scan.frames\n      SCAN1 FRAME1 FRAME1 1\n\n     # category DIFFRN_SCAN_AXIS\n     loop_\n     _diffrn_scan_axis.scan_id\n     _diffrn_scan_axis.axis_id\n     _diffrn_scan_axis.angle_start\n     _diffrn_scan_axis.angle_range\n     _diffrn_scan_axis.angle_increment\n     _diffrn_scan_axis.displacement_start\n     _diffrn_scan_axis.displacement_range\n     _diffrn_scan_axis.displacement_increment\n      SCAN1 GONIOMETER_OMEGA 12.0 1.0 1.0 0.0 0.0 0.0\n      SCAN1 GONIOMETER_KAPPA 23.3 0.0 0.0 0.0 0.0 0.0\n      SCAN1 GONIOMETER_PHI -165.8 0.0 0.0 0.0 0.0 0.0\n      SCAN1 DETECTOR_Z 0.0 0.0 0.0 -240.0 0.0 0.0\n      SCAN1 DETECTOR_Y 0.0 0.0 0.0 0.6 0.0 0.0\n      SCAN1 DETECTOR_X 0.0 0.0 0.0 -0.5 0.0 0.0\n      SCAN1 DETECTOR_PITCH 0.0 0.0 0.0 0.0 0.0 0.0\n\n     # category DIFFRN_SCAN_FRAME\n     loop_\n     _diffrn_scan_frame.frame_id\n     _diffrn_scan_frame.frame_number\n     _diffrn_scan_frame.integration_time\n     _diffrn_scan_frame.scan_id\n     _diffrn_scan_frame.date\n      FRAME1 1 20.0 SCAN1 1997-12-04T10:23:48\n\n     # category DIFFRN_SCAN_FRAME_AXIS\n     loop_\n     _diffrn_scan_frame_axis.frame_id\n     _diffrn_scan_frame_axis.axis_id\n     _diffrn_scan_frame_axis.angle\n     _diffrn_scan_frame_axis.displacement\n      FRAME1 GONIOMETER_OMEGA 12.0 0.0\n      FRAME1 GONIOMETER_KAPPA 23.3 0.0\n      FRAME1 GONIOMETER_PHI -165.8 0.0\n      FRAME1 DETECTOR_Z 0.0 -240.0\n      FRAME1 DETECTOR_Y 0.0 0.6\n      FRAME1 DETECTOR_X 0.0 -0.5\n      FRAME1 DETECTOR_PITCH 0.0 0.0\n\n     # category AXIS\n     loop_\n     _axis.id\n     _axis.type\n     _axis.equipment\n     _axis.depends_on\n     _axis.vector[1] _axis.vector[2] _axis.vector[3]\n     _axis.offset[1] _axis.offset[2] _axis.offset[3]\n      GONIOMETER_OMEGA rotation goniometer . 1 0 0 . . .\n      GONIOMETER_KAPPA rotation goniometer GONIOMETER_OMEGA 0.64279\n      0 0.76604 . . .\n      GONIOMETER_PHI   rotation goniometer GONIOMETER_KAPPA 1 0 0\n     . . .\n      SOURCE           general source . 0 0 1 . . .\n      GRAVITY          general gravity . 0 -1 0 . . .\n      DETECTOR_Z       translation detector . 0 0 1 0 0 0\n      DETECTOR_Y       translation detector DETECTOR_Z 0 1 0 0 0 0\n      DETECTOR_X       translation detector DETECTOR_Y 1 0 0 0 0 0\n      DETECTOR_PITCH   rotation    detector DETECTOR_X 0 1 0 0 0 0\n      ELEMENT_X        translation detector DETECTOR_PITCH\n     1 0 0 172.43 -172.43 0\n      ELEMENT_Y        translation detector ELEMENT_X\n     0 1 0 0 0 0\n\n     # category ARRAY_STRUCTURE_LIST\n     loop_\n     _array_structure_list.array_id\n     _array_structure_list.index\n     _array_structure_list.dimension\n     _array_structure_list.precedence\n     _array_structure_list.direction\n     _array_structure_list.axis_set_id\n      ARRAY1 1 2300 1 increasing ELEMENT_X\n      ARRAY1 2 2300 2 increasing ELEMENT_Y\n\n     # category ARRAY_STRUCTURE_LIST_AXIS\n     loop_\n     _array_structure_list_axis.axis_set_id\n     _array_structure_list_axis.axis_id\n     _array_structure_list_axis.displacement\n     _array_structure_list_axis.displacement_increment\n      ELEMENT_X ELEMENT_X 0.075 0.150\n      ELEMENT_Y ELEMENT_Y 0.075 0.150\n\n     # category ARRAY_ELEMENT_SIZE\n     loop_\n     _array_element_size.array_id\n     _array_element_size.index\n     _array_element_size.size\n      ARRAY1 1 150e-6\n      ARRAY1 2 150e-6\n\n     # category ARRAY_INTENSITIES\n     loop_\n     _array_intensities.array_id\n     _array_intensities.binary_id\n     _array_intensities.linearity\n     _array_intensities.gain\n     _array_intensities.gain_esd\n     _array_intensities.overload\n     _array_intensities.undefined_value\n      ARRAY1 1 linear 1.15 0.2 240000 0\n\n      # category ARRAY_STRUCTURE\n     loop_\n      _array_structure.id\n      _array_structure.encoding_type\n      _array_structure.compression_type\n      _array_structure.byte_order\n      ARRAY1 \"signed 32-bit integer\" packed little_endian\n\n     # category ARRAY_DATA\n     loop_\n     _array_data.array_id\n     _array_data.binary_id\n     _array_data.data\n      ARRAY1 1\n     ;\n     --CIF-BINARY-FORMAT-SECTION--\n     Content-Type: application/octet-stream;\n         conversions=\"x-CBF_PACKED\"\n     Content-Transfer-Encoding: BASE64\n     X-Binary-Size: 3801324\n     X-Binary-ID: 1\n     X-Binary-Element-Type: \"signed 32-bit integer\"\n     Content-MD5: 07lZFvF+aOcW85IN7usl8A==\n\n     AABRAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAZBQSr1sKNBOeOe9HITdMdDUnbq7bg\n     ...\n     8REo6TtBrxJ1vKqAvx9YDMD6J18Qg83OMr/tgssjMIJMXATDsZobL90AEXc4KigE\n\n     --CIF-BINARY-FORMAT-SECTION----\n     ;","    ###CBF: VERSION 1.1\n\n     data_image_1\n\n     # category DIFFRN\n     _diffrn.id P6MB\n     _diffrn.crystal_id P6MB_CRYSTAL7\n\n     # category DIFFRN_SOURCE\n     loop_\n     _diffrn_source.diffrn_id\n     _diffrn_source.source\n     _diffrn_source.type\n      P6MB synchrotron 'SSRL beamline 9-1'\n\n     # category DIFFRN_RADIATION\n          loop_\n     _diffrn_radiation.diffrn_id\n     _diffrn_radiation.wavelength_id\n     _diffrn_radiation.monochromator\n     _diffrn_radiation.polarizn_source_ratio\n     _diffrn_radiation.polarizn_source_norm\n     _diffrn_radiation.div_x_source\n     _diffrn_radiation.div_y_source\n     _diffrn_radiation.div_x_y_source\n      P6MB WAVELENGTH1 'Si 111' 0.8 0.0 0.08\n     0.01 0.00\n\n     # category DIFFRN_RADIATION_WAVELENGTH\n     loop_\n     _diffrn_radiation_wavelength.id\n     _diffrn_radiation_wavelength.wavelength\n     _diffrn_radiation_wavelength.wt\n      WAVELENGTH1 0.98 1.0\n\n     # category DIFFRN_DETECTOR\n     loop_\n     _diffrn_detector.diffrn_id\n     _diffrn_detector.id\n     _diffrn_detector.type\n     _diffrn_detector.number_of_axes\n      P6MB MAR345-SN26 'MAR 345' 4\n\n     # category DIFFRN_DETECTOR_AXIS\n     loop_\n     _diffrn_detector_axis.detector_id\n     _diffrn_detector_axis.axis_id\n      MAR345-SN26 DETECTOR_X\n      MAR345-SN26 DETECTOR_Y\n      MAR345-SN26 DETECTOR_Z\n      MAR345-SN26 DETECTOR_PITCH\n\n     # category DIFFRN_DETECTOR_ELEMENT\n     loop_\n     _diffrn_detector_element.id\n     _diffrn_detector_element.detector_id\n      ELEMENT1 MAR345-SN26\n\n     # category DIFFRN_DATA_FRAME\n     loop_\n     _diffrn_data_frame.id\n     _diffrn_data_frame.detector_element_id\n     _diffrn_data_frame.array_id\n     _diffrn_data_frame.binary_id\n      FRAME1 ELEMENT1 ARRAY1 1\n\n     # category DIFFRN_MEASUREMENT\n     loop_\n     _diffrn_measurement.diffrn_id\n     _diffrn_measurement.id\n     _diffrn_measurement.number_of_axes\n     _diffrn_measurement.method\n      P6MB GONIOMETER 3 rotation\n\n     # category DIFFRN_MEASUREMENT_AXIS\n     loop_\n     _diffrn_measurement_axis.measurement_id\n     _diffrn_measurement_axis.axis_id\n      GONIOMETER GONIOMETER_PHI\n      GONIOMETER GONIOMETER_KAPPA\n      GONIOMETER GONIOMETER_OMEGA\n\n     # category DIFFRN_SCAN\n     loop_\n     _diffrn_scan.id\n     _diffrn_scan.frame_id_start\n     _diffrn_scan.frame_id_end\n     _diffrn_scan.frames\n      SCAN1 FRAME1 FRAME1 1\n\n     # category DIFFRN_SCAN_AXIS\n     loop_\n     _diffrn_scan_axis.scan_id\n     _diffrn_scan_axis.axis_id\n     _diffrn_scan_axis.angle_start\n     _diffrn_scan_axis.angle_range\n     _diffrn_scan_axis.angle_increment\n     _diffrn_scan_axis.displacement_start\n     _diffrn_scan_axis.displacement_range\n     _diffrn_scan_axis.displacement_increment\n      SCAN1 GONIOMETER_OMEGA 12.0 1.0 1.0 0.0 0.0 0.0\n      SCAN1 GONIOMETER_KAPPA 23.3 0.0 0.0 0.0 0.0 0.0\n      SCAN1 GONIOMETER_PHI -165.8 0.0 0.0 0.0 0.0 0.0\n      SCAN1 DETECTOR_Z 0.0 0.0 0.0 -240.0 0.0 0.0\n      SCAN1 DETECTOR_Y 0.0 0.0 0.0 0.6 0.0 0.0\n      SCAN1 DETECTOR_X 0.0 0.0 0.0 -0.5 0.0 0.0\n      SCAN1 DETECTOR_PITCH 0.0 0.0 0.0 0.0 0.0 0.0\n\n     # category DIFFRN_SCAN_FRAME\n     loop_\n     _diffrn_scan_frame.frame_id\n     _diffrn_scan_frame.frame_number\n     _diffrn_scan_frame.integration_time\n     _diffrn_scan_frame.scan_id\n     _diffrn_scan_frame.date\n      FRAME1 1 20.0 SCAN1 1997-12-04T10:23:48\n\n     # category DIFFRN_SCAN_FRAME_AXIS\n     loop_\n     _diffrn_scan_frame_axis.frame_id\n     _diffrn_scan_frame_axis.axis_id\n     _diffrn_scan_frame_axis.angle\n     _diffrn_scan_frame_axis.displacement\n      FRAME1 GONIOMETER_OMEGA 12.0 0.0\n      FRAME1 GONIOMETER_KAPPA 23.3 0.0\n      FRAME1 GONIOMETER_PHI -165.8 0.0\n      FRAME1 DETECTOR_Z 0.0 -240.0\n      FRAME1 DETECTOR_Y 0.0 0.6\n      FRAME1 DETECTOR_X 0.0 -0.5\n      FRAME1 DETECTOR_PITCH 0.0 0.0\n\n     # category AXIS\n     loop_\n     _axis.id\n     _axis.type\n     _axis.equipment\n     _axis.depends_on\n     _axis.vector[1] _axis.vector[2] _axis.vector[3]\n     _axis.offset[1] _axis.offset[2] _axis.offset[3]\n      GONIOMETER_OMEGA rotation goniometer . 1 0 0 . . .\n      GONIOMETER_KAPPA rotation goniometer GONIOMETER_OMEGA 0.64279\n      0 0.76604 . . .\n      GONIOMETER_PHI   rotation goniometer GONIOMETER_KAPPA 1 0 0\n     . . .\n      SOURCE           general source . 0 0 1 . . .\n      GRAVITY          general gravity . 0 -1 0 . . .\n      DETECTOR_Z       translation detector . 0 0 1 0 0 0\n      DETECTOR_Y       translation detector DETECTOR_Z 0 1 0 0 0 0\n      DETECTOR_X       translation detector DETECTOR_Y 1 0 0 0 0 0\n      DETECTOR_PITCH   rotation    detector DETECTOR_X 0 1 0 0 0 0\n      ELEMENT_ROT      translation detector DETECTOR_PITCH 0 0 1 0 0 0\n      ELEMENT_RAD      translation detector ELEMENT_ROT 0 1 0 0 0 0\n\n     # category ARRAY_STRUCTURE_LIST\n     loop_\n     _array_structure_list.array_id\n     _array_structure_list.index\n     _array_structure_list.dimension\n     _array_structure_list.precedence\n     _array_structure_list.direction\n     _array_structure_list.axis_set_id\n      ARRAY1 1 8309900 1 increasing ELEMENT_SPIRAL\n\n     # category ARRAY_STRUCTURE_LIST_AXIS\n     loop_\n     _array_structure_list_axis.axis_set_id\n     _array_structure_list_axis.axis_id\n     _array_structure_list_axis.angle\n     _array_structure_list_axis.displacement\n     _array_structure_list_axis.angular_pitch\n     _array_structure_list_axis.radial_pitch\n      ELEMENT_SPIRAL ELEMENT_ROT 0    .  0.075   .\n      ELEMENT_SPIRAL ELEMENT_RAD . 172.5  .    -0.150\n\n     # category ARRAY_ELEMENT_SIZE\n     # the actual pixels are 0.075 by 0.150 mm\n     # We give the coarser dimension here.\n     loop_\n     _array_element_size.array_id\n     _array_element_size.index\n     _array_element_size.size\n      ARRAY1 1 150e-6\n\n     # category ARRAY_INTENSITIES\n     loop_\n     _array_intensities.array_id\n     _array_intensities.binary_id\n     _array_intensities.linearity\n     _array_intensities.gain\n     _array_intensities.gain_esd\n     _array_intensities.overload\n     _array_intensities.undefined_value\n      ARRAY1 1 linear 1.15 0.2 240000 0\n\n      # category ARRAY_STRUCTURE\n      loop_\n      _array_structure.id\n      _array_structure.encoding_type\n      _array_structure.compression_type\n      _array_structure.byte_order\n      ARRAY1 \"signed 32-bit integer\" packed little_endian\n\n     # category ARRAY_DATA\n     loop_\n     _array_data.array_id\n     _array_data.binary_id\n     _array_data.data\n      ARRAY1 1\n     ;\n     --CIF-BINARY-FORMAT-SECTION--\n     Content-Type: application/octet-stream;\n         conversions=\"x-CBF_PACKED\"\n     Content-Transfer-Encoding: BASE64\n     X-Binary-Size: 3801324\n     X-Binary-ID: 1\n     X-Binary-Element-Type: \"signed 32-bit integer\"\n     Content-MD5: 07lZFvF+aOcW85IN7usl8A==\n\n     AABRAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAZBQSr1sKNBOeOe9HITdMdDUnbq7bg\n     ...\n     8REo6TtBrxJ1vKqAvx9YDMD6J18Qg83OMr/tgssjMIJMXATDsZobL90AEXc4KigE\n\n     --CIF-BINARY-FORMAT-SECTION----\n     ;"]},"_diffrn_scan.id":{"_item_description.description":["             The value of _diffrn_scan.id uniquely identifies each\n              scan.  The identifier is used to tie together all the\n              information about the scan."],"_item.name":["_diffrn_scan.id","_diffrn_scan_axis.scan_id","_diffrn_scan_frame.scan_id"],"_item.category_id":["diffrn_scan","diffrn_scan_axis","diffrn_scan_frame"],"_item.mandatory_code":["yes","yes","yes"],"_item_type.code":["code"],"_item_linked.child_name":["_diffrn_scan_axis.scan_id","_diffrn_scan_frame.scan_id"],"_item_linked.parent_name":["_diffrn_scan.id","_diffrn_scan.id"]},"_diffrn_scan.date_end":{"_item_description.description":["              The date and time of the end of the scan.  Note that this\n               may be an estimate generated during the scan, before the\n               precise time of the end of the scan is known."],"_item.name":["_diffrn_scan.date_end"],"_item.category_id":["diffrn_scan"],"_item.mandatory_code":["no"],"_item_type.code":["yyyy-mm-dd"]},"_diffrn_scan.date_start":{"_item_description.description":["              The date and time of the start of the scan."],"_item.name":["_diffrn_scan.date_start"],"_item.category_id":["diffrn_scan"],"_item.mandatory_code":["no"],"_item_type.code":["yyyy-mm-dd"]},"_diffrn_scan.integration_time":{"_item_description.description":["              Approximate average time in seconds to integrate each\n               step of the scan.  The precise time for integration\n               of each particular step must be provided in\n               _diffrn_scan_frame.integration_time, even\n               if all steps have the same integration time."],"_item.name":["_diffrn_scan.integration_time"],"_item.category_id":["diffrn_scan"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["seconds"],"_item_range.maximum":[false],"_item_range.minimum":["0.0"]},"_diffrn_scan.frame_id_start":{"_item_description.description":["              The value of this data item is the identifier of the\n               first frame in the scan.\n\n               This item is a pointer to _diffrn_data_frame.id in the\n               DIFFRN_DATA_FRAME category."],"_item.name":["_diffrn_scan.frame_id_start"],"_item.category_id":["diffrn_scan"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_scan.frame_id_end":{"_item_description.description":["              The value of this data item is the identifier of the\n               last frame in the scan.\n\n               This item is a pointer to _diffrn_data_frame.id in the\n               DIFFRN_DATA_FRAME category."],"_item.name":["_diffrn_scan.frame_id_end"],"_item.category_id":["diffrn_scan"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_scan.frames":{"_item_description.description":["              The value of this data item is the number of frames in\n               the scan."],"_item.name":["_diffrn_scan.frames"],"_item.category_id":["diffrn_scan"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"]},"diffrn_scan_axis":{"_category.description":["    Data items in the DIFFRN_SCAN_AXIS category describe the settings of\n     axes for particular scans.  Unspecified axes are assumed to be at\n     their zero points."],"_category.id":["diffrn_scan_axis"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_scan_axis.scan_id","_diffrn_scan_axis.axis_id"],"_category_group.id":["inclusive_group","diffrn_group"]},"_diffrn_scan_axis.scan_id":{"_item_description.description":["              The value of this data item is the identifier of the\n               scan for which axis settings are being specified.\n\n               Multiple axes may be specified for the same value of\n               _diffrn_scan.id.\n\n               This item is a pointer to _diffrn_scan.id in the\n               DIFFRN_SCAN category."],"_item.name":["_diffrn_scan_axis.scan_id"],"_item.category_id":["diffrn_scan_axis"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_scan_axis.axis_id":{"_item_description.description":["              The value of this data item is the identifier of one of\n               the axes for the scan for which settings are being specified.\n\n               Multiple axes may be specified for the same value of\n               _diffrn_scan.id.\n\n               This item is a pointer to _axis.id in the\n               AXIS category."],"_item.name":["_diffrn_scan_axis.axis_id"],"_item.category_id":["diffrn_scan_axis"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_scan_axis.angle_start":{"_item_description.description":["             The starting position for the specified axis in degrees."],"_item.name":["_diffrn_scan_axis.angle_start"],"_item.category_id":["diffrn_scan_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_scan_axis.angle_range":{"_item_description.description":["              The range from the starting position for the specified axis\n               in degrees."],"_item.name":["_diffrn_scan_axis.angle_range"],"_item.category_id":["diffrn_scan_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_scan_axis.angle_increment":{"_item_description.description":["              The increment for each step for the specified axis\n               in degrees.  In general, this will agree with\n               _diffrn_scan_frame_axis.angle_increment. The\n               sum of the values of _diffrn_scan_frame_axis.angle and\n               _diffrn_scan_frame_axis.angle_increment is the\n               angular setting of the axis at the end of the integration\n               time for a given frame.  If the individual frame values\n               vary, then the value of\n               _diffrn_scan_axis.angle_increment will be\n               representative\n               of the ensemble of values of\n               _diffrn_scan_frame_axis.angle_increment (e.g.\n               the mean)."],"_item.name":["_diffrn_scan_axis.angle_increment"],"_item.category_id":["diffrn_scan_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_scan_axis.angle_rstrt_incr":{"_item_description.description":["              The increment after each step for the specified axis\n               in degrees.  In general, this will agree with\n               _diffrn_scan_frame_axis.angle_rstrt_incr.  The\n               sum of the values of _diffrn_scan_frame_axis.angle,\n               _diffrn_scan_frame_axis.angle_increment\n               and  _diffrn_scan_frame_axis.angle_rstrt_incr is the\n               angular setting of the axis at the start of the integration\n               time for the next frame relative to a given frame and\n               should equal _diffrn_scan_frame_axis.angle for this\n               next frame.   If the individual frame values\n               vary, then the value of\n               _diffrn_scan_axis.angle_rstrt_incr will be\n               representative\n               of the ensemble of values of\n               _diffrn_scan_frame_axis.angle_rstrt_incr (e.g.\n               the mean)."],"_item.name":["_diffrn_scan_axis.angle_rstrt_incr"],"_item.category_id":["diffrn_scan_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_scan_axis.displacement_start":{"_item_description.description":["            The starting position for the specified axis in millimetres."],"_item.name":["_diffrn_scan_axis.displacement_start"],"_item.category_id":["diffrn_scan_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_scan_axis.displacement_range":{"_item_description.description":["              The range from the starting position for the specified axis\n               in millimetres."],"_item.name":["_diffrn_scan_axis.displacement_range"],"_item.category_id":["diffrn_scan_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_scan_axis.displacement_increment":{"_item_description.description":["             The increment for each step for the specified axis\n               in millimetres.  In general, this will agree with\n               _diffrn_scan_frame_axis.displacement_increment.\n               The sum of the values of\n               _diffrn_scan_frame_axis.displacement and\n               _diffrn_scan_frame_axis.displacement_increment is the\n               angular setting of the axis at the end of the integration\n               time for a given frame.  If the individual frame values\n               vary, then the value of\n               _diffrn_scan_axis.displacement_increment will be\n               representative\n               of the ensemble of values of\n               _diffrn_scan_frame_axis.displacement_increment (e.g.\n               the mean)."],"_item.name":["_diffrn_scan_axis.displacement_increment"],"_item.category_id":["diffrn_scan_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_scan_axis.displacement_rstrt_incr":{"_item_description.description":["              The increment for each step for the specified axis\n               in millimetres.  In general, this will agree with\n               _diffrn_scan_frame_axis.displacement_rstrt_incr.\n               The sum of the values of\n               _diffrn_scan_frame_axis.displacement,\n               _diffrn_scan_frame_axis.displacement_increment and\n               _diffrn_scan_frame_axis.displacement_rstrt_incr is the\n               angular setting of the axis at the start of the integration\n               time for the next frame relative to a given frame and\n               should equal _diffrn_scan_frame_axis.displacement\n               for this next frame.  If the individual frame values\n               vary, then the value of\n               _diffrn_scan_axis.displacement_rstrt_incr will be\n               representative\n               of the ensemble of values of\n               _diffrn_scan_frame_axis.displacement_rstrt_incr (e.g.\n               the mean)."],"_item.name":["_diffrn_scan_axis.displacement_rstrt_incr"],"_item.category_id":["diffrn_scan_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"diffrn_scan_frame":{"_category.description":["           Data items in the DIFFRN_SCAN_FRAME category describe\n            the relationships of particular frames to scans."],"_category.id":["diffrn_scan_frame"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_scan_frame.scan_id","_diffrn_scan_frame.frame_id"],"_category_group.id":["inclusive_group","diffrn_group"]},"_diffrn_scan_frame.date":{"_item_description.description":["             The date and time of the start of the frame being scanned."],"_item.name":["_diffrn_scan_frame.date"],"_item.category_id":["diffrn_scan_frame"],"_item.mandatory_code":["no"],"_item_type.code":["yyyy-mm-dd"]},"_diffrn_scan_frame.frame_id":{"_item_description.description":["              The value of this data item is the identifier of the\n               frame being examined.\n\n               This item is a pointer to _diffrn_data_frame.id in the\n               DIFFRN_DATA_FRAME category."],"_item.name":["_diffrn_scan_frame.frame_id"],"_item.category_id":["diffrn_scan_frame"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_scan_frame.frame_number":{"_item_description.description":["              The value of this data item is the number of the frame\n               within the scan, starting with 1.  It is not necessarily\n               the same as the value of _diffrn_scan_frame.frame_id,\n               but it may be.\n"],"_item.name":["_diffrn_scan_frame.frame_number"],"_item.category_id":["diffrn_scan_frame"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"]},"_diffrn_scan_frame.integration_time":{"_item_description.description":["              The time in seconds to integrate this step of the scan.\n               This should be the precise time of integration of each\n               particular frame.  The value of this data item should\n               be given explicitly for each frame and not inferred\n               from the value of _diffrn_scan.integration_time."],"_item.name":["_diffrn_scan_frame.integration_time"],"_item.category_id":["diffrn_scan_frame"],"_item.mandatory_code":["yes"],"_item_type.code":["float"],"_item_units.code":["seconds"],"_item_range.maximum":[false],"_item_range.minimum":["0.0"]},"_diffrn_scan_frame.scan_id":{"_item_description.description":["             The value of _diffrn_scan_frame.scan_id identifies the scan\n              containing this frame.\n\n              This item is a pointer to _diffrn_scan.id in the\n              DIFFRN_SCAN category."],"_item.name":["_diffrn_scan_frame.scan_id"],"_item.category_id":["diffrn_scan_frame"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"diffrn_scan_frame_axis":{"_category.description":["    Data items in the DIFFRN_SCAN_FRAME_AXIS category describe the\n     settings of axes for particular frames.  Unspecified axes are\n     assumed to be at their zero points.  If, for any given frame,\n     nonzero values apply for any of the data items in this category,\n     those values should be given explicitly in this category and not\n     simply inferred from values in DIFFRN_SCAN_AXIS."],"_category.id":["diffrn_scan_frame_axis"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_scan_frame_axis.frame_id","_diffrn_scan_frame_axis.axis_id"],"_category_group.id":["inclusive_group","diffrn_group"]},"_diffrn_scan_frame_axis.axis_id":{"_item_description.description":["              The value of this data item is the identifier of one of\n               the axes for the frame for which settings are being specified.\n\n               Multiple axes may be specified for the same value of\n               _diffrn_scan_frame.frame_id.\n\n               This item is a pointer to _axis.id in the\n               AXIS category."],"_item.name":["_diffrn_scan_frame_axis.axis_id"],"_item.category_id":["diffrn_scan_frame_axis"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_scan_frame_axis.angle":{"_item_description.description":["\n               The setting of the specified axis in degrees for this frame.\n               This is the setting at the start of the integration time."],"_item.name":["_diffrn_scan_frame_axis.angle"],"_item.category_id":["diffrn_scan_frame_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_scan_frame_axis.angle_increment":{"_item_description.description":["              The increment for this frame for the angular setting of\n               the specified axis in degrees.  The sum of the values\n               of _diffrn_scan_frame_axis.angle and\n               _diffrn_scan_frame_axis.angle_increment is the\n               angular setting of the axis at the end of the integration\n               time for this frame."],"_item.name":["_diffrn_scan_frame_axis.angle_increment"],"_item.category_id":["diffrn_scan_frame_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_scan_frame_axis.angle_rstrt_incr":{"_item_description.description":["              The increment after this frame for the angular setting of\n               the specified axis in degrees.  The sum of the values\n               of _diffrn_scan_frame_axis.angle,\n               _diffrn_scan_frame_axis.angle_increment and\n               _diffrn_scan_frame_axis.angle_rstrt_incr is the\n               angular setting of the axis at the start of the integration\n               time for the next frame and should equal\n               _diffrn_scan_frame_axis.angle for this next frame."],"_item.name":["_diffrn_scan_frame_axis.angle_rstrt_incr"],"_item.category_id":["diffrn_scan_frame_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_scan_frame_axis.displacement":{"_item_description.description":["              The setting of the specified axis in millimetres for this\n               frame.  This is the setting at the start of the integration\n               time."],"_item.name":["_diffrn_scan_frame_axis.displacement"],"_item.category_id":["diffrn_scan_frame_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_scan_frame_axis.displacement_increment":{"_item_description.description":["              The increment for this frame for the displacement setting of\n               the specified axis in millimetres.  The sum of the values\n               of _diffrn_scan_frame_axis.displacement and\n               _diffrn_scan_frame_axis.displacement_increment is the\n               angular setting of the axis at the end of the integration\n               time for this frame."],"_item.name":["_diffrn_scan_frame_axis.displacement_increment"],"_item.category_id":["diffrn_scan_frame_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_scan_frame_axis.displacement_rstrt_incr":{"_item_description.description":["              The increment for this frame for the displacement setting of\n               the specified axis in millimetres.  The sum of the values\n               of _diffrn_scan_frame_axis.displacement,\n               _diffrn_scan_frame_axis.displacement_increment and\n               _diffrn_scan_frame_axis.displacement_rstrt_incr is the\n               angular setting of the axis at the start of the integration\n               time for the next frame and should equal\n               _diffrn_scan_frame_axis.displacement for this next frame."],"_item.name":["_diffrn_scan_frame_axis.displacement_rstrt_incr"],"_item.category_id":["diffrn_scan_frame_axis"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_scan_frame_axis.frame_id":{"_item_description.description":["              The value of this data item is the identifier of the\n               frame for which axis settings are being specified.\n\n               Multiple axes may be specified for the same value of\n               _diffrn_scan_frame.frame_id.\n\n               This item is a pointer to _diffrn_data_frame.id in the\n               DIFFRN_DATA_FRAME category."],"_item.name":["_diffrn_scan_frame_axis.frame_id"],"_item.category_id":["diffrn_scan_frame_axis"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_detector_axis.id":{"_item_description.description":["              This data item is a pointer to _diffrn_detector.id in\n               the DIFFRN_DETECTOR category.\n\n               DEPRECATED -- DO NOT USE"],"_item.name":["_diffrn_detector_axis.id"],"_item.category_id":["diffrn_detector_axis"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_measurement_axis.id":{"_item_description.description":["              This data item is a pointer to _diffrn_measurement.id in\n               the DIFFRN_MEASUREMENT category.\n\n               DEPRECATED -- DO NOT USE"],"_item.name":["_diffrn_measurement_axis.id"],"_item.category_id":["diffrn_measurement_axis"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"diffrn_frame_data":{"_category.description":["             Data items in the DIFFRN_FRAME_DATA category record\n              the details about each frame of data.\n\n              The items in this category are now in the\n              DIFFRN_DATA_FRAME category.\n\n              The items in the DIFFRN_FRAME_DATA category\n              are now deprecated.  The items from this category\n              are provided as aliases in version 1.0 of the dictionary\n              but should not be used for new work.\n              The items from the old category are provided\n              in this dictionary for completeness\n              but should not be used or cited.  To avoid\n              confusion, the example has been removed\n              and the redundant parent-child links to other\n              categories have been removed."],"_category.id":["diffrn_frame_data"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_frame_data.id","_diffrn_frame_data.detector_element_id"],"_category_group.id":["inclusive_group","array_data_group"],"_category_examples.detail":["\n    THE DIFFRN_FRAME_DATA category is deprecated and should not be used."],"_category_examples.case":["\n       # EXAMPLE REMOVED #"]},"_diffrn_frame_data.array_id":{"_item_description.description":["             This item is a pointer to _array_structure.id in the\n              ARRAY_STRUCTURE category.\n\n              DEPRECATED -- DO NOT USE"],"_item.name":["_diffrn_frame_data.array_id"],"_item.category_id":["diffrn_frame_data"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_frame_data.binary_id":{"_item_description.description":["             This item is a pointer to _array_data.binary_id in the\n              ARRAY_STRUCTURE category.\n\n              DEPRECATED -- DO NOT USE"],"_item.name":["_diffrn_frame_data.binary_id"],"_item.category_id":["diffrn_frame_data"],"_item.mandatory_code":["implicit"],"_item_type.code":["int"]},"_diffrn_frame_data.detector_element_id":{"_item_description.description":["\n              This item is a pointer to _diffrn_detector_element.id\n              in the DIFFRN_DETECTOR_ELEMENT category.\n\n              DEPRECATED -- DO NOT USE"],"_item.name":["_diffrn_frame_data.detector_element_id"],"_item.category_id":["diffrn_frame_data"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_frame_data.id":{"_item_description.description":["             The value of _diffrn_frame_data.id must uniquely identify\n              each complete frame of data.\n\n              DEPRECATED -- DO NOT USE"],"_item.name":["_diffrn_frame_data.id"],"_item.category_id":["diffrn_frame_data"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]}}}}},"cif_iucr.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"on_this_dictionary":{"_dictionary_name":["cif_iucr.dic"],"_dictionary_version":["1.2"],"_dictionary_update":["2014-07-09"],"_dictionary_history":["\n   2014-07-09  Added new publCIF items to cater for new journal\n               article formats (SPW/BMcM):\n                       _publcif_datablock.id\n                       _publcif_datablock_[]\n                       _publcif_info_cif.paper_type\n                       _publcif_info_cif_[]\n                       _publcif_info_exptl_table_use_headnotes\n                       _publcif_info_tables.block_id\n                       _publcif_info_tables.reference_item\n                       _publcif_info_tables_[]\n   2011-07-04  Added _iucr_refine_instructions_details_constraints\n                     _iucr_refine_instructions_details_restraints  BMcM\n   2011-07-04  Added _iucr_refine_instruction_details to accommodate\n               erroneous instructions in published Notes for Authors  BMcM\n   2011-06-24  Additional local items (including some reserved for use\n               by publcif) that have been introduced to accommodate\n               specific aspects of journal production in the IUCr\n               office: _iucr_refine_instructions_details\n                       _iucr_geom_hbonds_details\n                       _publcif_info_datablock.*\n                       _publcif_info_exptl_table_extra_item\n                       _publcif_info_exptl_table_header_item\n                       _publcif_info_exptl_table_max_cols\n                       _publcif_jmolscript.*\n                       _iucr_publ_object.*\n               Note that some new data names include a dot character,\n               borrowing from the practice of DDL2-compliant dictionaries.\n               This dictionary, however, remains DDL1 compliant.\n               BMcM\n   2003-11-17  First version formalises data items used internally for\n               Acta C and Acta E since CIF publication began. This is really\n               an object lesson in how *not* to build private data names,\n               but most of the datanames go back to the very early days of\n               CIF when even things like same-category looped lists were not\n               set in stone.  BMcM"]},"iucr_compatibility_tag":{"_name":["_iucr_compatibility_tag"],"_category":["audit"],"_type":["char"],"_enumeration":["ACTA95"],"_enumeration_detail":["Modify typesetting of R factors etc"],"_definition":["              A code used by IUCr typesetting software to select different\n               printing formats."]},"iucr_geom_hbonds_details":{"_name":["_iucr_geom_hbonds_details"],"_category":["geom"],"_type":["char"],"_definition":["              Free-text description of any extra details about\n               hydrogen bonds, e.g. explanation of site label when\n               the site does not represent a single element. Will be\n               included as a headnote in a table of hydrogen-bond geometry."]},"geom_extra_table_[]":{"_name":["_geom_extra_table_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _geom_extra_table_head_B\n    ;\n    Geometric parameters (\\%A, \\%) for C---H..\\p interactions in (I) and (II)\n    ;\n\n    loop_\n    _geom_extra_tableB_col_1\n    _geom_extra_tableB_col_2\n    _geom_extra_tableB_col_3\n    _geom_extra_tableB_col_4\n    _geom_extra_tableB_col_5\n    _geom_extra_tableB_col_6\n    _geom_extra_tableB_col_7\n       ?                 Cpd  C---H   H..Cg   H~perp~^a^   X-H..Cg   X..Cg\n       C10-H10..Cg1^i^    I    0.95    3.32    2.97          140     4.096\n       ?                 II    0.95    3.41    2.91          137     4.149\n       C12-H12..Cg2^ii^   I    0.95    3.17    2.79          171     4.115\n       ?                 II    0.95    3.24    2.79          166     4.121\n\n    _geom_table_footnote_B\n    ;\n    Note: (a) H~perp~ is the perpendicular distance of the H atom from the\n    plane of the benzene ring.\n      Symmetry codes (i) 1-x, 1/2+y, 1-z; (ii) 1-x, y-1/2, -z.\n    ;"],"_example_detail":["\n    Example 1 - based on data set I of Bomfim, Filgueiras, Howie, Skakle &\n                Wardell,  [(2003). Acta Cryst. C59, m526-m529]."],"_definition":["              GEOM_EXTRA_TABLE and GEOM_EXTRA_TABLES are private\n               categories of the IUCr used to store arbitrary geometric\n               parameters in a regular format suitable for the automatic\n               generation of printed tables, but without defining\n               specifically the quantities thus tabulated. They are therefore\n               not suitable for the standard interchange of specific\n               machine-interpretable data, and should only be used if there\n               are no suitable formal definitions in the CIF dictionary."]},"geom_extra_tablea_col_":{"_name":["_geom_extra_tableA_col_1","_geom_extra_tableA_col_2","_geom_extra_tableA_col_3","_geom_extra_tableA_col_4","_geom_extra_tableA_col_5","_geom_extra_tableA_col_6","_geom_extra_tableA_col_7","_geom_extra_tableA_col_8","_geom_extra_tableA_col_9","_geom_extra_tableA_col_10","_geom_extra_tableA_col_11","_geom_extra_tableA_col_12","_geom_extra_tableA_col_13","_geom_extra_tableA_col_14"],"_category":["geom_extra_table"],"_type":["char"],"_definition":["              Arbitrary geometric data tabulated for print publication.\n               These should not be used in the tabulation of standard\n               geometric properties (use instead the categories GEOM_ANGLE,\n               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND, GEOM_TORSION), but may\n               be useful for creating and annotating printed tables. Because\n               of the arbitrariness of the description, these values are\n               not recoverable by general parsers. The table may be\n               implicitly associated with heading, head note and footnote\n               by using the data items in the GEOM_EXTRA_TABLES category\n               labelled with the code A."]},"geom_extra_tableb_col_":{"_name":["_geom_extra_tableB_col_1","_geom_extra_tableB_col_2","_geom_extra_tableB_col_3","_geom_extra_tableB_col_4","_geom_extra_tableB_col_5","_geom_extra_tableB_col_6","_geom_extra_tableB_col_7","_geom_extra_tableB_col_8","_geom_extra_tableB_col_9","_geom_extra_tableB_col_10","_geom_extra_tableB_col_11","_geom_extra_tableB_col_12","_geom_extra_tableB_col_13","_geom_extra_tableB_col_14"],"_category":["geom_extra_table"],"_type":["char"],"_definition":["              Arbitrary geometric data tabulated for print publication.\n               These should not be used in the tabulation of standard\n               geometric properties (use instead the categories GEOM_ANGLE,\n               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND, GEOM_TORSION), but may\n               be useful for creating and annotating printed tables. Because\n               of the arbitrariness of the description, these values are\n               not recoverable by general parsers. The table may be\n               implicitly associated with heading, head note and footnote\n               by using the data items in the GEOM_EXTRA_TABLES category\n               labelled with the code A."]},"geom_extra_tablec_col_":{"_name":["_geom_extra_tableC_col_1","_geom_extra_tableC_col_2","_geom_extra_tableC_col_3","_geom_extra_tableC_col_4","_geom_extra_tableC_col_5","_geom_extra_tableC_col_6","_geom_extra_tableC_col_7","_geom_extra_tableC_col_8","_geom_extra_tableC_col_9","_geom_extra_tableC_col_10","_geom_extra_tableC_col_11","_geom_extra_tableC_col_12","_geom_extra_tableC_col_13","_geom_extra_tableC_col_14"],"_category":["geom_extra_table"],"_type":["char"],"_definition":["              Arbitrary geometric data tabulated for print publication.\n               These should not be used in the tabulation of standard\n               geometric properties (use instead the categories GEOM_ANGLE,\n               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND, GEOM_TORSION), but may\n               be useful for creating and annotating printed tables. Because\n               of the arbitrariness of the description, these values are\n               not recoverable by general parsers. The table may be\n               implicitly associated with heading, head note and footnote\n               by using the data items in the GEOM_EXTRA_TABLES category\n               labelled with the code C."]},"geom_extra_tables_[]":{"_name":["_geom_extra_tables_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _geom_extra_table_head_B\n    ;\n    Geometric parameters (\\%A, \\%) for C---H..\\p interactions in (I) and (II)\n    ;\n\n    loop_\n    _geom_extra_tableB_col_1\n    _geom_extra_tableB_col_2\n    _geom_extra_tableB_col_3\n    _geom_extra_tableB_col_4\n    _geom_extra_tableB_col_5\n    _geom_extra_tableB_col_6\n    _geom_extra_tableB_col_7\n       ?                 Cpd  C---H   H..Cg   H~perp~^a^   X-H..Cg   X..Cg\n       C10-H10..Cg1^i^    I    0.95    3.32    2.97          140     4.096\n       ?                 II    0.95    3.41    2.91          137     4.149\n       C12-H12..Cg2^ii^   I    0.95    3.17    2.79          171     4.115\n       ?                 II    0.95    3.24    2.79          166     4.121\n\n    _geom_table_footnote_B\n    ;\n    Note: (a) H~perp~ is the perpendicular distance of the H atom from the\n    plane of the benzene ring.\n      Symmetry codes (i) 1-x, 1/2+y, 1-z; (ii) 1-x, y-1/2, -z.\n    ;"],"_example_detail":["\n    Example 1 - based on data set I of Bomfim, Filgueiras, Howie, Skakle &\n                Wardell,  [(2003). Acta Cryst. C59, m526-m529]."],"_definition":["              GEOM_EXTRA_TABLE and GEOM_EXTRA_TABLES are private\n               categories of the IUCr used to store arbitrary geometric\n               parameters in a regular format suitable for the automatic\n               generation of printed tables, but without defining\n               specifically the quantities thus tabulated. They are therefore\n               not suitable for the standard interchange of specific\n               machine-interpretable data, and should only be used if there\n               are no suitable formal definitions in the CIF dictionary."]},"geom_table_footnote_":{"_name":["_geom_table_footnote_A","_geom_table_footnote_B","_geom_table_footnote_C"],"_category":["geom_extra_tables"],"_type":["char"],"_definition":["              Footnote for a printed table of arbitrary geometric quantities.\n               This should not be used in the tabulation of standard\n               geometric properties (use instead the categories GEOM_ANGLE,\n               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND, GEOM_TORSION), but is\n               a useful device for creating and annotating printed tables.\n               The label A, B or C is implicitly associated with a list\n               of geometric values in the GEOM_EXTRA_TABLE category labelled\n               with a matching value of A, B or C."]},"geom_extra_table_head_":{"_name":["_geom_extra_table_head_A","_geom_extra_table_head_B","_geom_extra_table_head_C"],"_category":["geom_extra_tables"],"_type":["char"],"_definition":["              Heading for a printed table of arbitrary geometric quantities.\n               This should not be used in the tabulation of standard\n               geometric properties (use instead the categories GEOM_ANGLE,\n               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND, GEOM_TORSION), but is\n               a useful device for creating and annotating printed tables.\n               The label A, B or C is implicitly associated with a list\n               of geometric values in the GEOM_EXTRA_TABLE category labelled\n               with a matching value of A, B or C."]},"geom_table_headnote_":{"_name":["_geom_table_headnote_A","_geom_table_headnote_B","_geom_table_headnote_C"],"_category":["geom_extra_tables"],"_type":["char"],"_definition":["              Head note for a printed table of arbitrary geometric quantities.\n               This should not be used in the tabulation of standard\n               geometric properties (use instead the categories GEOM_ANGLE,\n               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND, GEOM_TORSION), but is\n               a useful device for creating and annotating printed tables.\n               The label A, B or C is implicitly associated with a list\n               of geometric values in the GEOM_EXTRA_TABLE category labelled\n               with a matching value of A, B or C."]},"geom_angle_dha":{"_name":["_geom_angle_DHA"],"_category":["geom_hbond"],"_type":["numb"],"_type_conditions":["esd"],"_related_item":["_geom_hbond_angle_DHA"],"_related_function":["replace"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              Unofficial data name for the angle in degrees defined by the\n               three sites _geom_bond_atom_site_label_D, *_H and *_A. Site\n               at *_D (the hydrogen atom participating in the interaction)\n               is at the apex of the angle. Found in CIFs submitted for\n               publication before version 2 of the core CIF dictionary."]},"geom_bond_atom_site_label_a":{"_name":["_geom_bond_atom_site_label_A"],"_category":["geom_hbond"],"_type":["char"],"_related_item":["_geom_hbond_atom_site_label_A"],"_related_function":["replace"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              Unofficial data name for the atom site label of the acceptor\n               atom participating in a hydrogen bond, found in CIFs\n               submitted for publication before version 2 of the core CIF\n               dictionary."]},"geom_bond_atom_site_label_d":{"_name":["_geom_bond_atom_site_label_D"],"_category":["geom_hbond"],"_type":["char"],"_related_item":["_geom_hbond_atom_site_label_D"],"_related_function":["replace"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              Unofficial data name for the atom site label of the donor\n               atom participating in a hydrogen bond, found in CIFs\n               submitted for publication before version 2 of the core CIF\n               dictionary."]},"geom_bond_atom_site_label_h":{"_name":["_geom_bond_atom_site_label_H"],"_category":["geom_hbond"],"_type":["char"],"_related_item":["_geom_hbond_atom_site_label_H"],"_related_function":["replace"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              Unofficial data name for the atom site label of the hydrogen\n               atom participating in a hydrogen bond, found in CIFs\n               submitted for publication before version 2 of the core CIF\n               dictionary."]},"geom_bond_distance_dh":{"_name":["_geom_bond_distance_DH"],"_category":["geom_hbond"],"_type":["numb"],"_type_conditions":["esd"],"_related_item":["_geom_hbond_distance_DH"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              Unofficial data name for the distance in angstroms between\n               the donor and hydrogen sites in a hydrogen bond, found in CIFs\n               submitted for publication before version 2 of the core CIF\n               dictionary."]},"geom_contact_distance_da":{"_name":["_geom_contact_distance_DA"],"_category":["geom_hbond"],"_type":["numb"],"_type_conditions":["esd"],"_related_item":["_geom_hbond_distance_DA"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              Unofficial data name for the distance in angstroms between\n               the donor and acceptor sites in a hydrogen bond, found in CIFs\n               submitted for publication before version 2 of the core CIF\n               dictionary."]},"geom_contact_distance_ha":{"_name":["_geom_contact_distance_HA"],"_category":["geom_hbond"],"_type":["numb"],"_type_conditions":["esd"],"_related_item":["_geom_hbond_distance_HA"],"_related_function":["replace"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              Unofficial data name for the distance in angstroms between\n               the hydrogen and acceptor sites in a hydrogen bond, found in\n               CIFs submitted for publication before version 2 of the core\n               CIF dictionary."]},"geom_contact_site_symmetry_a":{"_name":["_geom_contact_site_symmetry_A"],"_category":["geom_hbond"],"_type":["char"],"_related_item":["_geom_hbond_site_symmetry_A"],"_related_function":["replace"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              Unofficial data name for the symmetry code of an atom site\n               participating in a hydrogen bond, found in CIFs submitted\n               for publication before version 2 of the core CIF dictionary."]},"geom_contact_site_symmetry_d":{"_name":["_geom_contact_site_symmetry_D"],"_category":["geom_hbond"],"_type":["char"],"_related_item":["_geom_hbond_site_symmetry_D"],"_related_function":["replace"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              Unofficial data name for the symmetry code of an atom site\n               participating in a hydrogen bond, found in CIFs submitted\n               for publication before version 2 of the core CIF dictionary."]},"geom_contact_site_symmetry_h":{"_name":["_geom_contact_site_symmetry_H"],"_category":["geom_hbond"],"_type":["char"],"_related_item":["_geom_hbond_site_symmetry_H"],"_related_function":["replace"],"_example":[false,"4","7_645"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"],"_definition":["              Unofficial data name for the symmetry code of an atom site\n               participating in a hydrogen bond, found in CIFs submitted\n               for publication before version 2 of the core CIF dictionary."]},"publ_vrn_code":{"_name":["_publ_vrn_code"],"_category":["publ"],"_type":["char"],"_definition":["              The Validation Report Number, an identifier added to CIFs\n               that have been handled by an IUCr journals Validation Editor."]},"publ_object_[]":{"_name":["_publ_object_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _iucr_publ_object.id\n    _iucr_publ_object.type\n    _iucr_publ_object.content\n        1 cif\n    ; sin \\q/\\l\n    ;\n        2 tex\n    ; \\sin {\\theta \\over \\lambda}\n    ;\n"],"_example_detail":["\n    Example 1 - hypothetical example demonstrating alternative markup\n                for a mathematical expression using the CIF markup\n                convention, and TeX, respectively."],"_definition":["              'Reserved' items for IUCr in-house development of 'objects'\n               that cannot otherwise be included in text fields to be\n               stored in the CIF and referenced from within text fields.\n\n               As of this version, these are highly experimental and\n               should not be considered as a model for other applications."]},"iucr_publ_object.content":{"_name":["_iucr_publ_object.content"],"_category":["publ_object"],"_type":["char"],"_list":["yes"],"_list_reference":["_iucr_publ_object.id"],"_definition":["              The content of the object."]},"iucr_publ_object.id":{"_name":["_iucr_publ_object.id"],"_category":["publ_object"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              Code identifying an object."]},"iucr_publ_object.type":{"_name":["_iucr_publ_object.type"],"_category":["publ_object"],"_type":["char"],"_list":["yes"],"_list_reference":["_iucr_publ_object.id"],"_definition":["              The data type of the object. It is expected that any future\n               elaborated definition will specify enumerated type codes."]},"publcif_datablock_[]":{"_name":["_publcif_datablock_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    data_I\n    _publcif_datablock.id '{657f18b0-826a-425f-99c7}'\n"],"_example_detail":["\n    Example 1 - hypothetical example where data block 'I' is given\n\t\ta unique identifier '{657f18b0-826a-425f-99c7}'\n\t\tto provide a reference to be used by items in the\n\t\tPUBLCIF_INFO_DATABLOCK and PUBLCIF_INFO_TABLES categories."],"_definition":["             'Private'  data items used by the IUCr publCIF software\n               for housekeeping purposes. Data items in this category\n               are used to store information about the parent data block."]},"publcif_datablock.id":{"_name":["_publcif_datablock.id"],"_category":["publcif_datablock"],"_type":["char"],"_definition":["\n                A data block identifier maintained by publCIF to allow\n                relationships between data blocks to be managed\n                elsewhere (e.g. by data items in the\n                PUBLCIF_INFO_DATABLOCK and PUBLCIF_INFO_TABLES\n\t\tcategories). The use of this private identifier\n                guards against normalization of the\n                original data block codes (e.g. to establish\n                uniqueness in a collection of separate CIFs, or to aid\n                publication workflow)."]},"publcif_info_cif_[]":{"_name":["_publcif_info_cif_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _publcif_info_cif.paper_type   'EE'"],"_example_detail":["\n    Example 1 - the article derived from this CIF is to be typeset in\n                the style of Acta Cryst. Section E \"Research\n                Communications\" (the actual codes used are maintained\n                internally to publCIF and not tabulated in this\n                dictionary)."],"_definition":["               For use by publCIF - to store information about the type\n                of document to be generated from the parent data block\n                (i.e. that containing 'global' data items)."]},"publcif_info_cif.paper_type":{"_name":["_publcif_info_cif.paper_type"],"_category":["publcif_info_cif"],"_type":["char"],"_definition":["\n                For use by publCIF - application-specific codes\n                relating to different article styles (in terms of\n                content and formatting)."]},"publcif_info_datablock_[]":{"_name":["_publcif_info_datablock_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n        _publcif_info_datablock.id\n        _publcif_info_datablock.publ_exptl\n        _publcif_info_datablock.publ_geom\n        _publcif_info_datablock.structure\n            \"{657f18b0-826a-425f-99c7}\"  ? ? n\n            \"{f682b772-6196-4139-93e8}\"  y y y\n            \"{2d76c7aa-a8e1-427b-8571}\"  n n y\n"],"_example_detail":["\n    Example 1 - hypothetical example for a CIF containing three data blocks,\n\t\tof which two contain structural data and of these\n                the experimental and geometry data in only one block\n                (referenced by {f682b772-6196-4139-93e8}) are to appear\n\t\tin the final publication."],"_definition":["              'Private'  data items used by the IUCr publCIF software\n               for housekeeping purposes. As of this version they are\n               specific to aspects of style and presentation in IUCr\n               journals, and are best ignored or discarded by anyone\n               else. They are treated as 'global' items spanning all\n               blocks within the CIF."]},"publcif_info_datablock.id":{"_name":["_publcif_info_datablock.id"],"_category":["publcif_info_datablock"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              Code identifying the data block to which the formatting\n               directives in the  PUBLCIF_INFO_DATABLOCK category apply.\n\n               The ordering of block codes defines the order in which the\n               data are presented in the published article.\n"]},"publcif_info_datablock.publ_exptl":{"_name":["_publcif_info_datablock.publ_exptl"],"_category":["publcif_info_datablock"],"_type":["char"],"_list":["yes"],"_list_mandatory":["no"],"_list_reference":["_publcif_info_datablock.id"],"_enumeration":["no","n","yes","y"],"_enumeration_detail":["do not publish experimental data","abbreviation for \"no\"","do publish experimental data","abbreviation for \"yes\""],"_enumeration_default":["y"],"_definition":["              This code signals whether the experimental data\n               should be published for the structure described in the\n               referenced data block."]},"publcif_info_datablock.publ_geom":{"_name":["_publcif_info_datablock.publ_geom"],"_category":["publcif_info_datablock"],"_type":["char"],"_list":["yes"],"_list_mandatory":["no"],"_list_reference":["_publcif_info_datablock.id"],"_enumeration":["no","n","yes","y"],"_enumeration_detail":["do not publish geometry data","abbreviation for \"no\"","do publish geometry data","abbreviation for \"yes\""],"_enumeration_default":["y"],"_definition":["              This code signals whether the molecular geometry data\n               should be published for the structure described in the\n               referenced data block."]},"publcif_info_datablock.structure":{"_name":["_publcif_info_datablock.structure"],"_category":["publcif_info_datablock"],"_type":["char"],"_list":["yes"],"_list_mandatory":["no"],"_list_reference":["_publcif_info_datablock.id"],"_enumeration":["no","n","yes","y"],"_enumeration_detail":["does not contain structural data","abbreviation for \"no\"","does contain structural data","abbreviation for \"yes\""],"_enumeration_default":["y"],"_definition":["              This code signals whether the referenced\n\t\tdata block contains structural data."]},"publcif_info_exptl_table_[]":{"_name":["_publcif_info_exptl_table_max_cols_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _publcif_info_exptl_table_max_cols        4\n    _publcif_info_exptl_table_use_headnotes   n"],"_example_detail":["\n    Example 1 - directives to a typesetting routine to layout an\n                experimental table with a maximum of 4 columns of\n\t\tstructural data per table group and no printed head notes."],"_definition":["              For use by publCIF - to store information about the layout\n               of the table of experimental details to be included in\n               a document derived from the parent CIF (i.e. 'global'\n               data items)."]},"publcif_info_exptl_table_max_cols":{"_name":["_publcif_info_exptl_table_max_cols"],"_category":["publcif_info_exptl_table"],"_type":["numb"],"_enumeration_range":["0:"],"_enumeration_default":["0"],"_definition":["              Defines how a multistructure table will be split into\n               table groups. Its usual implementation specifies the\n               number of columns, each summarising the experimental\n               details from one structure, that may span a page width\n               in the published article. The default value of '0' is\n               special and is understood as 'impose no grouping' -\n               i.e. include all structures in a single multi-column table."]},"publcif_info_exptl_table_use_headnotes":{"_name":["_publcif_info_exptl_table_use_headnotes"],"_category":["publcif_info_exptl_table"],"_type":["char"],"_definition":["\n               For use by publCIF - flags the printing of headnotes\n               associated with an experimental table in an\n               autogenerated article."]},"publcif_info_exptl_table_extra_[]":{"_name":["_publcif_info_exptl_table_extra_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              'Private'  data items used by the IUCr publcif software\n               for housekeeping purposes. As of this version they are\n               specific to aspects of style and presentation in IUCr\n               journals, and are best ignored or discarded by anyone else."]},"publcif_info_exptl_table_extra_item":{"_name":["_publcif_info_exptl_table_extra_item"],"_category":["publcif_info_exptl_table_extra"],"_type":["char"],"_list":["yes"],"_definition":["              Specifies additional experimental data items to be\n               published (in cases where they are not usually requested)."]},"publcif_info_exptl_table_header_[]":{"_name":["_publcif_info_exptl_table_header_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              'Private'  data items used by the IUCr publcif software\n               for housekeeping purposes. As of this version they are\n               specific to aspects of style and presentation in IUCr\n               journals, and are best ignored or discarded by anyone else."]},"publcif_info_exptl_table_header_item":{"_name":["_publcif_info_exptl_table_header_item"],"_category":["publcif_info_exptl_table_header"],"_type":["char"],"_list":["yes"],"_definition":["              Specifies which items to use for column headings in the\n               published table of experimental data."]},"publcif_info_tables_[]":{"_name":["_publcif_info_tables_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n        _publcif_info_tables.block_id\n        _publcif_info_tables.reference_item\n            \"{657f18b0-826a-425f-99c7}\"   \"_publcif_info_datablock.publ_exptl\"\n            \"{f682b772-6196-4139-93e8}\"   \"_geom_bond_atom_site_label_1\"\n            \"{2d76c7aa-a8e1-427b-8571}\"   \"_geom_bond_atom_site_label_1\"\n            \"{f682b772-6196-4139-93e8}\"   \"_geom_hbond_atom_site_label_D\"\n            \"{2d76c7aa-a8e1-427b-8571}\"   \"_geom_hbond_atom_site_label_D\""],"_example_detail":["\n    Example 1 - hypothetical example where\n                bond length and hydrogen-bond distance tables from two\n                structures are to be included in the article generated\n                from the CIF. There is also a pointer to a data\n                structure used internally to locate experimental\n                tables that are to be published (e.g. in a certain\n                category of article)."],"_definition":["\n                For use by publCIF - to store information about the\n                tables to be included in a document derived from the\n                parent CIF (i.e. 'global' data items)."]},"publcif_info_tables.block_id":{"_name":["_publcif_info_tables.block_id"],"_category":["publcif_info_tables"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              For use by publCIF to locate data blocks containing\n               tabular material to be printed, e.g. in certain article\n               categories."]},"publcif_info_tables.reference_item":{"_name":["_publcif_info_tables.reference_item"],"_category":["publcif_info_tables"],"_type":["char"],"_list":["yes"],"_list_mandatory":["no"],"_list_reference":["_publcif_info_tables.block_id"],"_definition":["              For use by publCIF to identify the geometry and\n               other tables to be printed, e.g. in certain article\n               categories."]},"publcif_jmolscript_[]":{"_name":["_publcif_jmolscript_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n        _publcif_jmolscript.group\n        _publcif_jmolscript.id\n        _publcif_jmolscript.model\n        _publcif_jmolscript.model_type\n        _publcif_jmolscript.type\n        _publcif_jmolscript.type_group\n        _publcif_jmolscript.caption\n        _publcif_jmolscript.script\n             fig1 . 1 o jmolApplet .\n            'Asymmetric unit of silver bis(1H-imidazolium) trinitrate.'\n    ;\n        # Jmol state version 11.5.37 2008-04-29 08:46;\n        # fullName = \"jmolApplet0__339102683804489__\";\n        # ...\n\n        function _setWindowState();\n        # height 494;\n        # width 494;\n        stateVersion = 1105037;\n        ...\n        end function;\n\n        function _setFileState();\n        ...\n    ;\n"],"_example_detail":["\n    Example 1 - Structure of an enhanced figure stored in publcif as\n                'fig1'."],"_definition":["              'Private'  data items used by the IUCr publcif software\n               to store jmolscript commands allowing interactive\n               visualization of the molecular structure reported in\n               the CIF by the application Jmol: an open-source Java\n               viewer for chemical structures in 3D. http://www.jmol.org/"]},"publcif_jmolscript.caption":{"_name":["_publcif_jmolscript.caption"],"_category":["publcif_jmolscript"],"_type":["char"],"_list":["yes"],"_list_reference":["_publcif_jmolscript.id"],"_definition":["              Descriptive caption accompanying a Jmol enhanced figure."]},"publcif_jmolscript.group":{"_name":["_publcif_jmolscript.group"],"_category":["publcif_jmolscript"],"_type":["char"],"_list":["yes"],"_list_reference":["_publcif_jmolscript.id"],"_example":["fig1"],"_definition":["              Code grouping together related visualization scripts."]},"publcif_jmolscript.id":{"_name":["_publcif_jmolscript.id"],"_category":["publcif_jmolscript"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              Code identifying a Jmol enhanced figure."]},"publcif_jmolscript.model":{"_name":["_publcif_jmolscript.model"],"_category":["publcif_jmolscript"],"_type":["numb"],"_list":["yes"],"_list_reference":["_publcif_jmolscript.id"],"_enumeration_range":["1:"],"_enumeration_default":["1"],"_definition":["              The numeric identifier of the structural model in the\n               CIF to which the Jmol visualization will apply."]},"publcif_jmolscript.model_type":{"_name":["_publcif_jmolscript.model_type"],"_category":["publcif_jmolscript"],"_type":["char"],"_list":["yes"],"_list_reference":["_publcif_jmolscript.id"],"_enumeration":["i","m","o"],"_enumeration_detail":["inorganic","macromolecular","organic"],"_definition":["              Type of structural model - inorganic, organic or\n               biological macromolecular."]},"publcif_jmolscript.script":{"_name":["_publcif_jmolscript.script"],"_category":["publcif_jmolscript"],"_type":["numb"],"_list":["yes"],"_list_reference":["_publcif_jmolscript.id"],"_definition":["              The actual script commands to be evaluated by Jmol."]},"publcif_jmolscript.type":{"_name":["_publcif_jmolscript.type"],"_category":["publcif_jmolscript"],"_type":["numb"],"_list":["yes"],"_list_reference":["_publcif_jmolscript.id"],"_definition":["              Type of Jmol script."]},"publcif_jmolscript.type_group":{"_name":["_publcif_jmolscript.type_group"],"_category":["publcif_jmolscript"],"_type":["numb"],"_list":["yes"],"_list_reference":["_publcif_jmolscript.id"],"_definition":["              Code grouping together related Jmol scripts."]},"iucr_refine_instruction_details":{"_name":["_iucr_refine_instruction_details"],"_category":["refine"],"_type":["char"],"_related_item":["_iucr_refine_instructions_details"],"_related_function":["replace"],"_definition":["              Used to store refinement-software instructions listings.\n\n               This data name was advertised in journal Notes for Authors\n               in error for _iucr_refine_instructions_details; it is\n               formally deprecated and appears here only for\n               validation of legacy files. It should NOT be written\n               by future CIF generators/editors."]},"iucr_refine_instructions_details":{"_name":["_iucr_refine_instructions_details"],"_category":["refine"],"_type":["char"],"_related_item":["_iucr_refine_instruction_details"],"_related_function":["alternate"],"_definition":["              Used to store refinement-software instructions listings.\n               Requested specifically by journal editors to record the\n               instructions executed by specific programs in the last\n               least-squares refinement cycle, allowing validation of\n               the reported structure model.\n\n               Typically a verbatim input file (e.g. in SHELXL .ins format);\n               The value is therefore treated as a raw string (i.e. no\n               CIF markup).\n\n               Use of this feature in IUCr journals is seen as an interim\n               measure; the preferred long-term approach is the development\n               of software able to handle data items in the CIF restraints\n               dictionary."]},"iucr_refine_instructions_details_constraints":{"_name":["_iucr_refine_instructions_details_constraints"],"_category":["refine"],"_type":["char"],"_definition":["              Used to store refinement-software instructions listings.\n\n               Some software packages find it useful to process listings\n               of refinement constraints and restraints separately. This\n               item and its companion *_restraints are provided for\n               the benefit of such packages. The general data item\n               _iucr_refine_instructions_details may also be used.\n\n               Use of this feature in IUCr journals is seen as an interim\n               measure; the preferred long-term approach is the development\n               of software able to handle data items in the CIF restraints\n               dictionary."]},"iucr_refine_instructions_details_restraints":{"_name":["_iucr_refine_instructions_details_restraints"],"_category":["refine"],"_type":["char"],"_definition":["              Used to store refinement-software instructions listings.\n\n               Some software packages find it useful to process listings\n               of refinement constraints and restraints separately. This\n               item and its companion *_constraints are provided for\n               the benefit of such packages. The general data item\n               _iucr_refine_instructions_details may also be used.\n\n               Use of this feature in IUCr journals is seen as an interim\n               measure; the preferred long-term approach is the development\n               of software able to handle data items in the CIF restraints\n               dictionary."]},"vrf_[]":{"_name":["_vrf_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _vrf_REFLT_03_I\n    ;\n      PROBLEM: Alert B: < 90% complete (theta max?)\n      RESPONSE: Data provided according to standard protocols of service\n                crystallography laboratory: 91.4% complete at theta = 25.0\\%\n    ;"],"_example_detail":["\n    Example 1 - Autogenerated alert created by checkCIF and responded to\n                by author."],"_definition":["              Data items in the validation report form (VRF) category\n               record information relevant to the handling of validation\n               alerts during the journal review procedure. For ease of\n               handling, arbitrary datanames of the type _vrf_*_\" are\n               permitted for an author to insert a response to a validation\n               alert, where * = test name; \" = data-block identifier. It\n               is not possible to tabulate all possible datanames of this\n               type. The prefix \"vrf\" has been registered with the IUCr as\n               a reserved dataname prefix."]},"vrf_validator_comments":{"_name":["_vrf_VALIDATOR_comments"],"_category":["vrf"],"_type":["char"],"_example":["No apparent missed symmetry."],"_definition":["              Textual commentary by journal Validation Editor on author\n               response to validation alerts."]}}},"cif_mm.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"mmcif_std.dic":{"_datablock.id":["mmcif_std.dic"],"_datablock.description":["\n     This data block holds the mmCIF data dictionary, standard definitions."],"_dictionary.title":["mmcif_std.dic"],"_dictionary.version":["2.0.09"],"_dictionary.datablock_id":["mmcif_std.dic"],"_dictionary_history.version":["0.1.1","0.1.2","0.1.3","0.1.4","0.1.5","0.1.6","0.1.7","0.1.8","0.1.9","0.1.10","0.1.11","0.1.12","0.1.13","0.1.14","0.1.15","0.1.16","0.1.17","1.1.18","0.2.1","0.2.2","0.2.3","0.2.4","0.2.5","0.2.6","0.2.7","0.2.8","0.3.1","0.3.2","0.3.3","0.3.4","0.3.5","0.3.6","0.3.7","0.3.8","0.3.9","0.3.10","0.3.11","0.3.12","0.3.13","0.3.14","0.4.1","0.4.2","0.4.3","0.5.1","0.5.2","0.5.3","0.5.4","0.5.5","0.6.1","0.6.2","0.6.3","0.6.4","0.6.5","0.6.6","0.6.7","0.6.8","0.6.9","0.6.10","0.6.11","0.6.12","0.6.13","0.6.14","0.7.1","0.7.2","0.7.3","0.7.4","0.7.5","0.7.6","0.7.7","0.7.8","0.7.9","0.7.10","0.7.11","0.7.12","0.7.13","0.7.14","0.7.15","0.7.16","0.7.17","0.7.18","0.7.19","0.7.20","0.7.21","0.7.22","0.7.23","0.7.24","0.7.25","0.7.26","0.7.27","0.7.28","0.7.29","0.7.30","0.7.31","0.7.32","0.7.33","0.7.34","0.8.0","0.8.01","0.8.02","0.8.03","0.8.04","0.8.05","0.8.06","0.8.07","0.8.08","0.8.09","0.8.10","0.8.11","0.8.12","0.9.0","0.9.01","1.0.00","2.0.01","2.0.02","2.0.03","2.0.04","2.0.05","2.0.06","2.0.07","2.0.08","2.0.09"],"_dictionary_history.update":["1993-02-11","1993-02-11","1993-02-11","1993-02-11","1993-03-24","1993-03-24","1993-03-24","1993-03-25","1993-03-26","1993-03-28","1993-04-03","1993-04-06","1993-04-07","1993-04-07","1993-05-09","1993-05-10","1993-05-11","1993-05-12","1993-05-13","1993-05-18","1993-05-19","1993-05-20","1993-05-20","1993-06-02","1993-08-01","1993-08-03","1993-08-08","1993-08-11","1993-08-12","1993-09-01","1993-09-08","1993-10-10","1993-11-16","1993-11-30","1993-12-02","1993-12-15","1993-12-22","1993-12-23","1994-01-13","1994-01-26","1994-02-04","1994-02-25","1994-03-28","1994-10-10","1994-11-09","1994-11-13","1994-11-14","1994-11-15","1994-11-21","1994-11-28","1994-11-30","1994-12-01","1994-12-02","1994-12-06","1994-12-07","1994-12-08","1994-12-09","1994-12-13","1994-12-14","1994-12-15","1994-12-16","1994-12-19","1994-12-19","1994-12-20","1994-12-22","1995-01-12","1995-01-13","1995-01-17","1995-01-18","1995-01-25","1995-01-30","1995-02-03","1995-02-07","1995-02-09","1995-04-20","1995-05-03","1995-05-18","1995-05-18","1995-05-22","1995-07-20","1995-07-23","1995-08-02","1995-08-08","1995-08-09","1995-08-10","1995-08-21","1995-08-31","1995-09-25","1995-09-27","1995-10-06","1995-12-11","1996-01-29","1996-02-12","1996-02-17","1996-02-19","1996-02-20","1996-03-06","1996-03-12","1996-03-18","1996-04-03","1996-11-04","1996-11-11","1996-11-13","1996-12-18","1997-01-06","1997-01-07","1997-01-22","1997-01-22","1997-01-28","1997-01-30","1997-01-31","1997-10-14","2000-10-17","2000-10-24","2000-11-09","2004-04-21","2004-08-04","2005-03-03","2005-03-03","2005-04-06","2005-06-27"],"_dictionary_history.revision":["\n   Highlighted all notes with # %%%%% surrounds.","\n   Started moving examples to *_appendix data items.","\n   Started moving core data names to the *_appendix data items","\n   Added example for _symmetry_","\n   Finished moving examples to *_appendix data items","\n   Dealt with many issues raised by SR Hall.\n   Some were merely typographical.\n   Changed temp to B_iso\n   Changed occ to occupancy\n   Changed special_details to details.\n   Changed asl to label everywhere.\n   Shuffled data names in _struct_conf_ and _struct_conn_","\n   Tested for Cyclops compliance - most problems are names that\n   are too long.\n   Changed crystal_preparation to crystal_prep\n   Changed d_resolution to d_res\n   Many other such changes","\n   Still testing for Cyclops compliance - reveal many additional\n   syntax problems\n   Also verified with new tool by RG Ball - still more errors fixed\n   Dealt with issue raised by PE Bourne - amongst changes\n   Rewrote _database_ section completely\n   Changed _audit_contact_author_  to\n           _audit_contact_author_name\n           _audit_contact_author_address","\n   Removed _struct_topol_ section until it gets straightened out","\n   Filled in examples for several data categories","\n   Syntax checked using tools of Peter Murray-Rust - many problems fixed","\n   More syntax problems fixed a la Peter Murray-Rust","\n   Introduced _exptl_crystal_grow_ data names","\n   Experiment with refers_to, category and part_of_key in\n   entity_conn_atom_ and entity_conn_bond_ sections.\n   Discovered horror show with nonconcurrent versions on different\n   computers - not yet resolved.","\n   Reconciled nonconcurrent versions\n   Removed trailing blanks\n   Made corrections based on email suggestions from P. Bourne","\n   Made corrections based on written comments from K. Watenpaugh\n   Made corrections/additions based on discussions at Rutgers","\n   Changed _atom_site_label_component_? to new nomenclature\n   Introduced category DDL throughout\n   Introduced refers_to DDL throughout\n   Introduced part_of_key DDL throughout\n   Mandated that _list must be in each data definition\n   Standardized 'need not be unique' statements\n   Standardized example headers","\n   Looped out authors and editors in citation list\n   Verified with RGB tools\n   Some style consistency imposed\n   Fleshed out category definitions and imposed style\n   Updated \"sets of data item\" at beginning of document\n   Checked alphabetical order of data names - moved id's","\n   Major rethinking of _entity_ data based following discussions\n   of 1993-05-10 meeting","\n   Style consistency and proof reading changes throughout\n   Make page numbers general to articles and chapters in citation\n   Added *_method to all phasing categories\n   Looped out keywords from _struct_site_ list\n   Added _atom_site_label_ definitions as per H. Berman\n   Added _struct_biol_view_ and struct_site_view_ items as per P. Bourne\n   Added _atom_sites_alt_ data items to formally handle alternative\n   conformations\n   Verified with Cyclops and RGB tools","\n   Fixed based on problems unearthed by Peter Murray-Rust and Brian McMahon","\n   DDL adjustment from down under ):-(>","\n   A general merging of updates from PMR, BMcM and SRH\n   Fixed typographical and stylistic problems a la BMcM","\n   Fixed _atom_site_ example (_entity_poly_seq_num)\n   Removed _list_link_parent from _entity_mon_atom_atom_id a\n   _entity_nonp_atom_atom_id\n   Added real APS coordinates to _atom_site_ example\n   Rewrote _atom_sites_footnote_ example","\n   Redesigned phasing_MIR definitions","\n   More work on phasing_MIR\n   Created phasing_MIR_der and phasing_MIR_der_shell categories","\n   Began implementing DDL v0.7","\n   Cleaning up of stray notes","\n   Syntax and consistency checks - SRH\n   Added _type of null for appendix items.","\n   Added _struct_conn_ptnr1_label_alt_id and\n   _struct_conn_ptnr2_label_alt_id\n   Corrected definitions for _struct_conn_ptnr2_ items\n   Added _struct_site_gen_label_alt_id\n   Fixed Cullis reference in _phasing_MIR_der_shell_R_Cullis\n   Change _database_PDB_rev_ example to _loop construction\n   Added _PDB_remark category (data items _PDB_remark_num and\n   _PDB_remark_text)\n   Added 'obsolete' to enumeration list for _database_PDB_rev_status\n   Added _database_PDB_rev_replaces data item","\n   Added missing _diffrn_orient_matrix_UB_33 (in appendix)\n   Added missing _phasing_MIR_der_shell_der_id to appropriate example","\n   Changed *_appendix to *_[mm] throughout\n   Removed 'Need example here' from _chemical_[mm]\n   Removed 'Need example here' from _chemical_conn_atom_[mm]\n   Removed 'Need example here' from _chemical_conn_bond_[mm]\n   Moved _PDB to end of all relevant data names (except _[mm])\n   Added _database_rev_record_details_PDB data name\n   Changed _refine_occupancy_limit_high to _refine_occupancy_max\n   Changed _refine_occupancy_limit_low to _refine_occupancy_min\n   Changed _refine_B_iso_limit_high to _refine_B_iso_max\n   Changed _refine_B_iso_limit_low to _refine_B_iso_min\n   Changed all definitions and examples in _refine_iso_B_ category\n   to _refine_B_iso_ equivalents","\n   Changed form of dates in _update_history to CIF style\n   Changed ? to . in examples, where appropriate\n   Added _example_detail to _refine_ls_restr_type\n   Expanded definition of _refine_ls_restr_type","\n    Moved _audit_author_, _citation_ categories to CIF core\n    Definitions and small-molecule examples removed from *_[mm]\n    sections that don't extend core categories - BMcM","\n   Deleted section summarizing categories  - PMDF\n   Returned definitions for most *_[mm] sections - PMDF\n   Added _list and  _list_level to global - PMDF\n   Changed form of dates from yy-mm-dd to yyyy-mm-dd - PMDF\n   Checked lists of data items in core, fixing some problems\n   with missing names and alphabetization - PMDF\n   Resorted some categories to correct alphabetization - PMDF\n   Changed form and definitions of _database_remark_num_PDB and\n   _database_remark_text_PDB - PMDF\n   Added data item _database_rev_replaced_by_PDB - PMDF\n   Reordered data items in _citation example - PMDF\n   Added data item _exptl_crystal_density_%_sol - PMDF","\n   Various changes following suggestions from BMcM\n   Refined definition of _atoms_site_label_atom_id - PMDF\n   Removed _atom_sites_fract_tran (moved to core) - PMDF\n   Changed _diffrn_crystal_physical_device to\n           _diffrn_crystal_support - PMDF\n   Changed _diffrn_measure_device_part to\n           _diffrn_measure_device_specific - PMDF\n   Changed _diffrn_rad_detector_part to\n           _diffrn_rad_detector_specific - PMDF\n   Changed _diffrn_rad_source_part to\n           _diffrn_rad_source_specific - PMDF\n   Changed *_par1* and *_par2* to *_ptnr* in _struct_conn* - PMDF\n   Fixed several occurrences of \\&A instead of \\%A - PMDF","\n   Made a number of fixes relayed by PEB from MS AND RH\n   _type of _atom_site_footnote_id (numb->char) - PMDF\n   _type of _database_rev_record_rev_num_PDB (char->numb) - PMDF\n   _type of _phasing_MIR_der_number_of_sites (char->numb) - PMDF\n     _atom_sites_fract_tran_matrx to _matrix - PMDF\n   _type of _phasing_MIR_site_details (numb->char) - PMDF\n   _example of _struct_conf_type_reference - PMDF","\n   Broke out examples from intro sections to loop_  _item_examples.case\n   _example_detail construction - BMcM","\n   Rationalization of categories between mm and core dicts - BMcM\n   Deleted _diffrn_crystal_environment (same as core\n           _diffrn_ambient_environment) and moved other _diffrn_crystal\n           items to core - BMcM\n   Fixed typos, removed hyphenation (\"be kind to ciftex\") - BMcM\n   Some re-alphabetization - BMcM","\n   Lots more re-alphabetization - PMDF\n   Changed non_s to nstd throughout - PMDF\n   Changed nonp to npol throughout - PMDF\n   Removed all multiple spaces - PMDF\n   Fixed a couple of alignment problems - PMDF","\n    Major modifications of _entity_ subcategories - PMDF\n    Added angles, planes, torsion angles and chiral centers to\n    _entity_mon_ and _entity_npol_\n    Added many missing definitions\n    Added many missing examples","\n   Corrected spelling errors found by BMcM - PMDF","\n   Various changes following suggestions by IDB - PMDF\n   Changed _entity_mon_angle_value to\n           _entity_mon_angle_value_angle in example\n   Changed _entity_npol_bond_value to\n           _entity_npol_bond_value_dist\n   Changed nonp to npol in _entity_npol_tor_value category\n   Reworded angle _enumeration_details in _refine_ls_restr_type\n   Reworded definitions in _struct_asym_[mm] and _struct_biol_[mm]\n   Reworded definitions of _struct_conn_symmetry_*\n                           _struct_site_gen_symmetry\n                           _struct_biol_gen_symmetry\n   Split _struct_conn_symmetry_* into\n         _struct_conn_ptnr1_symmetry and\n         _struct_conn_ptnr2_symmetry\n   Split _struct_conn_role_* into\n         _struct_conn_ptnr1_role and\n         _struct_conn_ptnr2_role\n   Removed _list_link_child from _struct_conn_conn_type_id\n   Added _list_link_child to _struct_conn_type_id","\n   Implementation of Treaty of Brussels - PMDF\n   Merged CIF core dated 1994-03-01 (from BMcM) with mm dictionary\n   dated 1994-05-20.\n\n   The history records for the core dictionary are included here\n   to identify the version of the core that was merged:\n\n    _dictionary_name            cifdic.c94\n    _dictionary_version         2.0\n    _dictionary_update          1994-03-01\n    _dictionary_history\n\n      1991-05-27  Created from CIF Dictionary text. SRH\n      1991-05-30  Validated with CYCLOPS & CIF ms. SRH\n      1991-06-03  Adjustments to some definitions. SRH\n      1991-06-06  Adjustments a la B. McMahon. SRH\n      1991-06-18  Additions & some redefinitions. SRH\n      1991-07-04  Corrected 90:0 in *_detect_slit_. SRH\n      1991-09-20  Additions & some redefinitions. SRH\n      1991-09-20  Final published version. IUCr\n      1991-11-12  Add _diffrn_ambient_environment. SRH\n      1991-11-12  Allow 'c' for _atom_site_calc_flag. SRH\n      1993-02-23  Apply global_ and 'unknown' -> '?' SRH\n      1993-03-05  Changes resulting from MM dictionary. SRH\n      1993-05-20  Changes arising from new DDL commands. SRH\n      1993-08-05  Additional fine tuning pre-Beijing. SRH\n      1993-12-22  Introductory sections added to categories. BMcM\n      1993-12-22  Additional categories from mm work: _audit_author,\n                  _citation, _atom_sites_fract_tran_matrix. BMcM\n      1994-03-01  Add 'undef' to _refine_ls_hydrogen_treatment. BMcM\n      1994-03-01  Add '_publ_section_exptl_prep' and '*_refinement'. BMcM\n      1994-03-01  Add 'atom_site_aniso_ratio'. BMcM\n                          --------------\n\n   Removed all mm sections that enumeration items present in core\n   but not present in mm dictionary.\n   Fixed errors with missing trailing _'s in some category headers\n   Also unbalanced ##'s in same place\n   Removed \"End of Example\" statement everywhere\n   Standardized syntax for missing examples\n   Standardized syntax and style for category _definition data\n   items. Added a bunch of ending dashed lines where they were missing.\n   <Saved Brussels_airplane_1 at this point and began new file.>\n   Merged [] and [mm] category explanation sections. Made HIV\n   example always example 1, moved examples from core (where\n   they were different from the HIV example) to higher numbers.\n   <Saved Bussels_airplane_2 at this point - [] and [mm] sections\n   not yet completely merged..","\n   Implementation of DDL 2.0.7 in CITATION category - PMDF & JW","\n   Implementation of DDL 2.0.7 dictionary wide - PMDF\n   Finished merging [] and [mm] sections\n   <Saved newddl_all_1 at this point>\n   Changed data_ to save_ everywhere\n   Changed _name to _item.name everywhere\n   Added _item.mandatory_code  everywhere\n   Added save_ everywhere\n   Moved _description to top of _save frame everywhere\n   Changed _example to _item_examples.case everywhere\n   Changed _example_detail to _item_examples.detail everywhere\n   Changed _description to _item.description.description\n           everywhere\n   Removed _list yes everywhere\n   Removed _list_reference everywhere\n   Changed _enumeration_range to enumeration_limit.minimum and\n           enumeration_limit.maximum everywhere\n   <saved newddl_all_2 at this point>","\n   Implementation of DDL 2.0.7 dictionary wide - PMDF\n   Changed _enumeration to _enumeration.code\n   Changed _enumeration_detail to _enumeration.code_detail\n   Changed _enumeration_default to _enumeration_default.code\n   Put .'s in item names (incomplete)\n   Moved _PDB back to appropriate place in item names in the\n    _database_remark_PDB_ and _database_rev_PDB_ and\n    _database_rev_record_PDB_ categories\n   Changed database_rev_PDB to database_PDB_rev\n   Changed database_remark_PDB to database_PDB_remark\n   Changed database_rev_record_PDB to database_PDB_rev_record\n   Changed category items from item to category\n   Began getting rid of *_whatever construction in category\n       and item descriptions\n   <saved newddl_all_3 at this point>","\n   Implementation of DDL 2.0.7 dictionary wide - PMDF\n   Finished putting .'s in itme names\n   Changed _diffrn_measure_ to _diffrn_measurement.\n   Changed _diffrn_rad_ to _diffrn_radiation.\n   <saved newddl_all_4 at this point>\n   Implemented category and ID pointers for entity category.\n   Found all sorts of errors while doing this, and attempted\n   to fix them consistently. Did not remove child data\n   Items, even though they don't have to be specified - they\n   should help keep all of this straight during the transition.\n   Some silly reformatting to ensure that data values always\n   have the first alphabetic character in column 33.\n   More silly reformatting to put each example in an example\n   loop on a separate line.\n   <saved newddl_all_4 at this point and sent copy to JW>","\n  Changes (JDW):\n  +  Converted dictionary and dictionary_history categories.\n     Incorporated core dictionary history list into the new\n     history list in the revision 0.5.1 where the dictionary\n     merger is firsted discussed.","\n  Changes (PMDF):\n  +  Made loop_ _item.name data items into separate data items\n       This involved rewriting the definitions of most of them.\n       In doing so I continued to eliminate the a.b_* construction.\n     Added unit type of degrees.\n     Added unit type of minutes.\n     Added unit type of electrons.","\n  Changes (PMDF):\n  +  Finished conversion of units data items\n       Added a number of unit types to the table\n       Conversation table still need to be fleshed out\n     Removed _list_mandatory and changed _item_mandatory.code to yes for\n       those data items","\n  Changes (PMDF):\n  +  Began conversion of _list_link_parent items to appropriate new DDL\n       relationships","\n  Changes (PMDF):\n  +  Began implementation of new scheme for relationships in the entity\n       category\n       All entities will be treated as polymers - non-polymers will have\n         a number of monomers of 1\n       All data items in ENTITY_NPOL categories are eliminated\n       All data items in ENTITY_POLY category are moved to ENTITY","\n  Changes (PMDF):\n  +  Finished conversion of _list_link_parent items to appropriate new DDL\n       relationships\n     Filled out category_key.id items in each category\n       Had to add diffrn_refln.id item, as cannot use h k l in that category\n         (perfectly valid to measure same reflection more than once).\n       Used _diffrn_standard_refln.code in that category - this may cause a\n         problem with old files, as example file did not give this data item\n       Moved _entity_poly items back to _entity category\n       Moved _entity_poly.formula_weight to entity.formula_weight\n       Used _exptl_crystal.id in that category - this may cause a\n         problem with old files, as example file did not give this data item\n       Added _exptl_crystal_grow.crystal_id in that category\n       Added _symmetry_equiv.id in that category - this may cause a\n         problem with old files, as this is a new data item","\n  Changes (PMDF):\n  +  Created DATABASE_NEW category to solve logical problems with old DATABASE\n       category. Need to think some more about how old data items are handled.\n     Added aliases for remaining c91 data items\n     Changed geom_angle to geom_angle.value (aliased to original name)\n     Changed geom_torsion to geom_torsion.value (aliased to original name)\n     Returned ATOM_SITE items taken out during ATOM_SITE_MM transition","\n  Changes (PMDF):\n  +  Created ATOM_SITE_ANISOTROP category to provide for ability to have\n       anisotropic data is a separate loop, if desired.\n     Checked and fixed a bunch of style things\n     Added item_units.code of degrees in data items with degrees in the\n       description but not in the ddl\n     Added item_units.code of kelvin in data items with kelvin in the\n       description but not in the ddl (and added 'in degrees kelvin' to the\n       description of those with item_units.code of kelvin but no corresponding\n       phrase in the description)\n     Added item_units.code of microseconds to _diffrn_radiation.detector_dtime\n       (added to units list at same time)\n     Added 'in minutes' to description of _diffrn_refln.elapsed_time\n     Added 'in kilopascals' to to the description of those with item_units.code\n       of kilopascals but no corresponding phrase in the description\n     Added BLOCK category\n       Added appropriate pointers (in category key, and with a data item\n         pointing to _data_block.id) in all categories that needed them","\n  Changes (PMDF):\n  +  Added _esd data items where needed\n     Rationalized descriptions for all of the coordinate data items","\n  Changes (PMDF):\n  +  Established check-list for unfinished tasks and began dealing with them\n     Added enumeration limits of 0 and 1 and enumeration default of 1.0 to\n       occupancy data items\n       Left heavy-atom maximum with an enumeration of ?\n     Added enumeration default of 1_555 to all _symmetry data items where it was\n       missing\n     Changed 'connect type' to 'interaction' in _struct_conn_type data items.\n     Filled out sub_category ddl items for cartesian coordinates, fractional\n       coordinates, cartesian coordinates esds, and Miller indices.","\n  Changes (PMDF):\n  +  Fixed R-Kraut reference\n     Changed _reflns_shell.possible_&_all to _reflns_shell.percent_possible_all\n     Changed _reflns_shell.possible_&_obs to _reflns_shell.percent_possible_obs\n     Changed _exptl_crystal.density_%_sol to _exptl_crystal.density_percent_sol\n       Included full formula for this calculation in description\n     Changed _refine_ls_restr.model _refine_ls_restr.dev_ideal\n     Changed _refine_ls_restr.target _refine_ls_restr.dev_ideal_target\n     Improved wording of all definitions in REFINE_LS_RESTR\n     Explained sums in _reflns_shell.Rmerge_I_obs and related data items","\n  Changes (PMDF):\n  +  Changed _enumeration_default.code to _item_default.value\n     Changed _enumeration_default.value to _item_default.value\n     Changed _enumeration.code to _item_enumeration.value\n     Changed _enumeration.detail to _item_enumeration.detail\n     Changed _enumeration.case to _item_enumeration.value\n     Changed _enumeration_limit.maximum to _item_range.maximum\n     Changed _enumeration_limit.minimum to _item_range.minimum\n     Checked that matrix were properly labeled as either rw_rowwise or just\n       plan rowwise.\n     Reworded matrix descriptions for consistency.\n     Got rid of the last of the a.b_* constructions in descriptions\n     Added cell_length, cell_length_esd, cell_angle and cell_angle_esd\n       subcategories\n     Changed special_details to details for core items - original names retained\n       in aliases\n     Added atom_site.id\n     Added mm_atom_site_label subcategory\n     Commented out _atom_site.label_component until it can be dealt with\n       properly\n     Changed 'SIF' to 'data block' in a number of descriptions.","\n  Changes (PMDF):\n  +  Added data item _refln.R_free_status\n     Added data item _reflns.R_free_details\n     Changed _refine_ls_shell.reflns to refine_ls_shell.number_obs\n     Added _refine_ls_shell.number_R_free\n     Added _refine_ls_shell.number_all\n     Added _refine_ls_shell.R_factor_R_free\n     Added _refine_ls_shell.wR_factor_R_free\n     Tidied up the count and R-factor descriptions in REFINE_LS_SHELL\n     Added appropriate item_related names to the R-factors in REFINE_LS_SHELL\n     Changed 'count' to 'number' in several data names\n     Changed _reflns.number_total to _reflns.number_all\n     Changed _reflns.number_observed to _reflns.number.obs\n     Added _refine.ls_R_factor_R_free\n     Added _refine.ls_wR_factor_R_free\n     Edited descriptions of the other R-factor data items in the REFINE\n       category to conform to the style in REFINE_LS_SHELL\n     Re-alphabetized the things I changed yesterday from special_details to\n       details - I had forgotten to do that yesterday","\n  Changes (PMDF):\n  +  Changed refine.ls_number_reflns to refine.ls_number_reflns_obs\n     Added refine.ls_number_reflns_all\n     Added refine.ls_number_reflns_R_free\n     Changed _refln.observed_status to refln.status\n       Expanded enumeration list to include resolution limits and R-free flag\n       Rewrote definition\n       Eliminated refln.R_free_status\n     Changed _refine_ls_shell.number_all to _refine_ls_shell.number_reflns_all\n     Changed _refine_ls_shell.number_obs to _refine_ls_shell.number_reflns_obs\n     Changed _refine_ls_shell.number_R_free to\n             _refine_ls_shell.number_reflns_R_free\n     Added PHASING category\n     Filled in and reformatted units conversion table","\n  Changes (JDW):\n  +  First pass through SIFLIB checking tools. Corrected syntax errors and\n     missing parent references.","\n  Changes (PMDF):\n  +  Merged JDW changes with version 0.6.12\n       Changed _item_type.code of numb to either int or float\n       Changed _item_description.description to category.description where\n         appropriate\n       Fixed a bunch of pure syntax errors\n       Removed 'refln_scale_group' from list of category groups.\n       Changed _refln_scale_group_code to _refln.scale_group_code somewhere\n       Changed REFLN_SCALE_GROUP_CODE to _refln.scale_group_code somewhere\n       Reformatted CATEGORY_GROUP_LIST items to match style of other\n         header categories\n       Ensures that all _category data items obey they rule of first\n         alphabetic character is column 34 (most didn't before this check)\n       Removed _item_related stuff from _atom_site.aniso_U[1][1] (at the\n         rest) data items, and added wording to description that these\n         items are only there for compliance via the alias (but left in\n         the one _item_related thing that made the matrix element data item\n         alternate exclusive to the full matrix data item\n       Added language about compliance to _atom_sites.Cartn_tran_matrix\n       Added language about compliance to _diffrn_orient_matrix.UB\n       Added language about compliance to _diffrn_reflns.transf_matrix\n       Removed matrix element data items for _atom_sites.fract_tran_matrix -\n         this wasn't in c91 and so doesn't need aliasing","\n  Changes (PMDF):\n  +  Fixed things turned up by JDW checking of 0.7.2\n       Couple of small typos\n       Added angstroms_cubed to units list and conversion tables\n     Added _phasing_MIR_site.atom_type_symbol and added this reference to the\n       table until _atom_type.symbol\n     Added _entity_mon_atom.substruct_code\n     Began adding STRUCT_MON_PROT, but this is not yet complete","\n  Changes (PMDF):\n  +  Finished working on STRUCT_MON_PROT category\n     Added STRUCT_MON_DETAILS category\n     Added STRUCT_MON_PROT_CIS category\n     Added STRUCT_NCS_ENS category\n     Added STRUCT_NCS_ENS_OPER category\n     Added STRUCT_NCS_DOM category\n     Added STRUCT_NCS_DOM_GEN category\n     Added equations to definitions of _phasing_MIR_der_shell.fom and\n       _phasing_MIR_shell.fom\n     Added REFINE_HIST category","\n  Changes (PMDF):\n  +  Provided for sequence microheterogeneity by making _entity_poly_seq.mon_id\n       part of the category key and by adding the data item\n       _entity_poly_seq.hetero as a flag\n     Added ENTITY_POLY_SEQ_DIF category - this meant adjusting some pointer\n       in referenced data items.\n     Added _entity_mon_atom.alt_atom_id.\n     Added COMP_PROG category\n     Removed non-c91 COMPUTING data items (phasing averaging, MAD, MIR and MR)","\n  Changes (PMDF):\n  +  Added ENTITY_SRC_NAT category\n     Added ENTITY_SRC_GEN category\n     Added ENTITY_NAM_COM category\n     Added ENTITY_NAM_SYS category\n     Added _entity.src_method data item\n     Moved other entity data items to new categories as appropriate","\n  Changes (PMDF):\n  +  Added PHASING_MIR_REFLN category","\n  Changes (PMDF):\n  +  Added _entity_mon.type, _entity_mon.number_atoms_all,\n       _entity_mon.number_atoms_nh, _entity_mon.one_letter_code\n     Added _entity_mon_angle.value_angle_esd, _entity_mon_angle.value_dist_esd,\n       _entity_mon_bond.value_dist_esd\n     Added _entity_mon_atom.type_energy, but since this is intended to be a\n       pointer to a category (_atom_type_energy) that doesn't exist yet, have\n       left it commented out\n     Added _entity_mon_chir.volume_three, _entity_mon_chir.volume_three_esd and\n       _entity_mon_chir.volume_flag\n     Added _entity_mon_plane.number_atoms_all, _entity_mon_plane.number_atoms_nh\n     Added _entity_mon_chir.number_atoms_all, _entity_mon_chir.number_atoms_nh\n     Added _entity_mon_chir_atom.dev\n     Added _entity_mon_tor_value.angle_esd, _entity_mon_tor_value.dist_esd\n     Added ENTITY_LINK category\n     Added ENTITY_LINK_ANGLE category\n     Added ENTITY_LINK_BOND category\n  Changes (HB et al.):\n  +  Added STRUCT_MON_NUCL category\n  Changes (PMDF):\n  +  Added label links from STRUCT_MON_NUCL to rest of dictionary\n     Added label links from STRUCT_MON_PROT as well (forget them initially)","\n  Changes (PMDF):\n  +  Fixed syntax errors unearthed by checking of JW and PDB","\n  Changes (PMDF):\n  +  Removed loop_ construction from loop_ or order one, except not for\n       category examples and not for parent/child loops\n     Standardized style of yes/no enumeration lists\n     Made style of all enumeration lists more standard (still not happy here)\n     Standardized style of examples\n     Standardized style of references in definitions\n     Began standardizing style of equations in definitions","\n  Changes (PMDF):\n  +  Finished standardizing style of equations in definitions\n     Moved ITEM_TYPE_LIST to bottom of dictionary\n     Moved ITEM_UNITS_LIST to bottom of dictionary\n     Moved ITEM_STRUCTURE_LIST to bottom of dictionary\n     Moved DICTIONARY_HISTORY to bottom of dictionary (it will come back up\n       to the top with version 1.0.0)\n     Rewrote dictionary header comments to reflect this dictionary","\n  Changes (JDW):\n  +  Changed _atom_site.label_res_id to _atom_site.label_comp_id which is\n     a child of _chem_comp.id.\n  +  Changed all children items named label_res_id to label_comp_id\n  +  Changed descriptions of many label_comp_id to reference correct\n     parent item. (_atom_site.label_comp_id rather than comp_comp.id).\n  +  Changed ENTITY_MON to CHEM_COMP and removed polymer component specific\n     terminology.\n  +  Changed ENTITY_LINK to CHEM_LINK and removed polymer component specific\n     terminology.\n  +  Added data type for yyyy-mm-dd and applied this where appropriate.\n  +  Added chem_comp_group and chem_link_group to the category group list.\n  +  Added '_' prefix to all data item save frame names.","\n  Changes (PMDF):\n  +  Changed all matrices back to element by element representation.\n  +  Reworded definitions of B and U matrices to clarify alternate exclusive\n       relationship\n  +  Changed 'miller' to 'Miller' in some definitions, but left it 'miller' in\n       data values.\n  +  Changed 'CIF' to 'data bock' where appropriate.\n  +  Made changes according to notes from last Rutgers meeting. Mostly this is\n       clearer wording of definitions.\n       Made formal Ref: for scattering factors.\n       Changed atom_site.description to atom_site.details\n       Expanded definitions for the components of the atom site label.\n       Added disclaimer to some records in ATOM_SITE and ATOM_SITES categories.\n       Changed _atom_type.analytical_mass_% to\n         _atom_type.analytical_mass_percent\n       Expanded definition of AUDIT category\n       Added separate esd data items to examples in CELL category\n       Added real formula in definition of _cell.volume\n       Moved disclaimer to the top in CHEMICAL categories\n       Changed enumeration to example in _chem_comp.one_letter_code\n       Changed _phasing_MIR_refln.F_sigma to _phasing_MIR_refln.F_meas_sigma\n         and adjusted definition to style of other esd definitions. Added type\n         condition esd to _phasing_MIR_refln.F_meas\n       Changed refln.observed_status to refln.status in example\n       Changed _refln.F_sigma to _refln.F_meas_sigma and adjusted definition to\n         style of other esd definitions. Added type condition esd to\n         _refln.F_meas","\n  Changes (PMDF):\n  +  Fixed definitions of _phasing_MIR_refln.index_k and\n       _phasing_MIR_refln.index_l","\n  Changes (PMDF):\n  +  Added DDL linking data names that are value to the data names that are\n       esds of those values\n     Changed _geom_bond.distance to _geom_bond.dist and _geom_bond.distance_esd\n       to _geom_bond.dist_esd\n     Changed _geom_contact.distance to _geom_contact.dist and\n       _geom_contact.distance_esd to _geom_contact.dist_esd\n     Changed _cell_measurement.temperature to _cell_measurement.temp and\n       _cell_measurement.temperature_esd to _cell_measurement.temp_esd\n     Changed _diffrn.ambient_temperature to _diffrn.ambient_temp and\n       _diffrn.ambient_temperature_esd to _diffrn.ambient_temp_esd","\n  Changes (PMDF):\n  +  Added _item.name DDL to those data items that didn't have it\n     Wrote program to check that the added names were all correct\n       Fixed problems that turned up (including one missing . in\n       _diffrn_radiation_detector_details","\n  Changes (PMDF):\n  +  Added _phasing_MIR_refln.F_meas_au and _phasing_MIR_refln.F_meas_au_sigma\n       and adjusted appropriate _item.related DDL\n     Added _refln.F_meas_au and _refln.F_meas_au_sigma and adjusted as above\n     Added _phasing_MIR_refln.F_calc_au and adjusted as above\n     Added _refln.F_calc_au and adjusted as above\n     Added _refln.A_calc_au and adjusted as above\n     Added _refln.B_calc_au and adjusted as above\n     Added _refln.A_meas_au and adjusted as above\n     Added _refln.B_meas_au and adjusted as above\n     Changed _item_related.function_code from 'replace' to\n        'alternate_exclusive' in database_2 data items\n     Added _item_related DDL to appropriate _database data items","\n  Changes (JDW):\n    + Added '_struct_biol_gen.symmetry' to the key on struct_biol_gen.\n    + Changed category block to entry.\n    + Added     _dictionary.datablock_id\n    + Replace publ_group and journal_group with category group named iucr_group\n    + Added category group named pdb_group\n    + Removed all the _atom_site.label references and repointed any\n      references to this item to _atom_site.id.\n    + Added optional atom identifiers to all of the GEOM categories.\n    + Added translation vector to transformations in ATOM_SITES\n    + Created subcategories for matrices and vectors\n    + Moved _struct.keywords to a new category STRUCT_KEYWORDS\n    + Added pointer to exptl_crystal.id as part of key in\n      category EXPTL_CRYSTAL_GROW_COMP.\n    + Restructured DATABASE_PDB_REMARK category\n    + Changed alternate_exclusive to replaces and replacedby in\n      DATABASE and DATABASE_2\n    + Restructured examples in _chem_comp.one_letter_code ...\n    + Added data item _chem_comp.three_letter_code\n    + Made atom_site.label_alt_id and its children an optional item\n    + Changed item names _atom_sites.frac_tran_* _atom_site.frac_transf_*\n      and _atom_sites.Cartn_tran_* _atom_site.Cartn_transf_*\n    + Changed the key of ATOM_SITE_ANISOTROP to _atom_site_anisotrop.id\n    + Added all of the GEOM category atom label items to their appropriate\n      parent data items.\n    + 'arbitrary' added to list of item_units_list.code's\n    + Fixed conflicting mandatory codes...","\n  Changes (JDW & PMDF):\n    + Minor corrections in sheet example and version update.\n    + Removed illegal characters from data item names.\n      Changed any \"/\" in data item names to \"_over_\".","\n  Changes (PMDF):\n    + Enforced 80 character per line limit throughout.\n    + Realphabetized _geom_angle.value and _geom_angle.value_esd.\n    + Realphabetized _geom_torsion.value and _geom_torsion.value_esd.\n    + Removed trailing blanks.\n    + Fixed a couple of problems with missing terminal '.","\n  Changes (PMDF):\n    + Added _citation_author.ordinal and updated examples to reflect this\n        addition.\n    + Changed _item.mandatory_code for _citation_author.name to 'yes'.\n    + First pass at checking the dictionary for spelling - lots of little\n        changes in lots of places.\n    + Removed many occurrences of 'with with' in definitions.","\n  Changes (PMDF):\n    + Added definitions for _chem_link_angle.link_id and\n        _chem_link_bond.link_id\n    + Straighted out spacing inconsistencies with _item.mandatory_code\n    + Another quick pass at spell checking","\n  Changes (PMDF):\n    + Changed _struct_sheet_gen.label_seq_id to _struct_site_gen.label_seq_id\n        in _atom_site.label_seq_id tree\n    + Removed duplicate entry of _phasing_MIR.entry_id in _entry.id tree\n    + Removed alias in definitionof _refln.A_meas_au\n    + Removed _item.category_id from\n        _chem_link.type_comp_1\n        _chem_link.type_comp_2\n        _phasing_mad_clust.expt_id\n        _phasing_mad_set.clust_id\n        _phasing_mad_set.expt_id\n        _phasing_mad_set.set_id\n        _phasing_mad_ratio.expt_id\n        _phasing_mad_ratio.clust_id\n        _phasing_mad_ratio.wavelength_1\n        _phasing_mad_ratio.wavelength_2\n    + Removed _item_type.code from most of the above (it wasn't there in all\n        of them).\n    + Added _item.mandatory_code to _phasing_mir_der.der_set_id\n    + Corrected _item.name for _phasing_mad_ratio.wavelength_2","\n  Changes (PMDF):\n    + Corrected category.id for data items in the DIFFRN_STANDARDS category\n    + Corrected category.id for data items in the PHASING_MAD_EXPT category\n    + Corrected category.id for selected data items in the PHASING_SET\n        category\n    + Corrected alias for _atom_site.thermal_displace_type\n    + Introduced alias of _atom_site_aniso_label for _atom_site_anistrop.id\n    + Introduced alias of _atom_site_aniso_type_symbol for\n        _atom_site_anisotrop.type_symbol","\n  Changes (PMDF):\n    + Eliminated duplicate line in _entry_id parent/child table\n    + Changed the three occurrences of _item_type.code text to char\n        _atom_sites_alt.details\n        _atom_sites_alt_ens.details\n        _database_PDB_remark.text\n    + Fixed Klyne and Prelog reference in GEOM_TORSION category description\n    + Added data item _chem_comp_chir.atom_config\n    + Added hyphen in non-crystallographic in definition sof\n         _struct_ncs_ens.point_group\n    + Changed Data Base to Database when referring to the CSD\n    + Fixed four occurrances of 'the the' in definitions\n    + Added _item_range.maximum and _item_range.minimum DDL items to\n         _refine.ls_abs_structure_Flack and removed discussion of limits from\n         the definition.\n    + Changed two occurances of 'will be' to 'are' in the definition of\n         _entity.type.\n    + Changed ENTITY_NPOL to CHEM_COMP in definition of _entity.type.\n    + Changes ATOM to HETATM for APS coordinates in Example 1 for the\n          ATOM_SITE category\n    + Corrected _item.category_id for _struct_mon_details.prot_cis.\n    + Corrected _item.category_id for _refine_hist.details.\n    + Rewrote header comments to emphasize use of the mmCIF listserver as the\n      forum for the dictionary review process.","\n  Changes (PMDF):\n    + Put single quotes around 5HVP in those examples where they were missing.\n    + Fixed registration of '5VHP' in examples.\n    + Fixed typos in definition of _diffrn_measurement.device_specific.\n    + Added _item.name loop and parent-child tree to _chem_comp.type\n    + Fixed _item.name for _phasing_mir_der.der_set_id\n    + Fixed _item.name for _phasing_mir_der.native_set_id\n    + Added _phasing_mir_der_refln.set_id to _item.name loops and parent-child\n        tree of _phasing_set.id\n    + Fixed two misspellings of reference (refence).","\n  Changes (JDW & SH):\n    + Added _item_aliases.dictionary and _item_aliases.version to all\n      alias items.\n    + Added several missing aliases from cifdic.C94.\n    + Added a few missing data type codes in chem_link_*\n    + Modified all _item_range items to reflect the correction in\n      DDL 2.1.1. Checked all of the boundary conditions on ranges.\n    + Made corrections in virtually all of the regular expressions.\n    + Added data types 'ucode' and 'uchar'. These are case insensitive\n      character types for words and single line strings, respectively.\n      The regular expressions for these items will match characters\n      of upper and lower case but the primitive type is uchar so\n      all comparisons are performed in upper case. This avoids\n      problems with case, where case is really not important.\n    + Reviewed all items with character data types and made the following\n      changes (hopefully uniformly):\n       -  Data items with single word enumerates were set to type 'ucode'.\n       -  Data items with multi word enumerates were set to type 'uchar'.\n       -  Any item which could potentially exceed 80 characters was\n          set to type text.\n       -  Items which are restricted to single words were set to type 'code'.\n       -  Items which are short strings which may not span lines were\n          set to type 'char'.\n    + Moved aliases for anisotropic temperature factors from category\n      ATOM_SITE to ATOM_SITE_ANISOTROP\n    + Added category DATABASE_PDB_MATRIX to hold the SCALE and ORIGX\n      matrices/vectors.\n    + Modified the defintions of data types 'char1' and 'char3' to\n      permit leading '+' to indicate a modification.\n    + Checked dictionary with SIFLIB and returned to Paula ...","\n  Changes (PMDF):\n    + Removed loop from category example for DATABASE_2\n    + Fixed data names in category example for STRUCT_KEYWORDS\n    + Rewrote enumeration list for _struct_conf_type.id\n    + Removed references to chemical_formula.appendix and replaced them with\n      reference to the CHEMICAL_FORMULA category description\n    + Added data items _chem_comp.formula and _chem_comp.formula_weight\n    + Changed _chem_link_angle.atom_1_atom_id to _chem_link_angle.atom_id_1\n    + Changed _chem_link_angle.atom_2_atom_id to _chem_link_angle.atom_id_2\n    + Changed _chem_link_angle.atom_3_atom_id to _chem_link_angle.atom_id_3\n    + Changed _chem_link_bond.atom_1_atom_id to _chem_link_bond.atom_id_1\n    + Changed _chem_link_bond.atom_2_atom_id to _chem_link_bond.atom_id_2\n    + Realphabetized to accomodation the above changes\n    + Added CHEM_LINK_CHIR category\n    + Added CHEM_LINK_CHIR_ATOM category\n    + Added CHEM_LINK_PLANE category\n    + Added CHEM_LINK_PLANE_ATOM category\n    + Added CHEM_LINK_TOR category\n    + Added CHEM_LINK_TOR_VALUE category\n    + Added entries to parent/child table for _chem_link.id for reflect the\n        addition of the new categories.\n    + Added Engh and Huber/Priestle examples to CHEM_LINK_BOND and\n        CHEM_LINK_ANGLE\n    + Realphabetized categories in PHASING_MAD section\n  Changes (JDW):\n    + Added _item_type.code's for _chem_link_chir*.atom_id and\n      _chem_link_tor.atom_id_*.","\n  Changes (PMDF):\n    + Changes to my title and Brian's in header information.\n    + Enhanced description of the 'Hill system' of element ordering in\n        the definition of _chem_comp.formula.\n    + Added _item.mandatory_code to _phasing_mir_der.native_set_id\n    + Added DATABASE_PDB_CAVEAT category.\n    + Changed supercedes to superseded in DATABASE category description.\n    + Changed DATABASE_NEW to DATABASE_2 in category description.\n    + Changed SRUCT_SHEET_TOPOLOGY to STRUCT_SHEET_TOPOLOGY in category\n        description.\n    + Changed examples for STRUCT_SHEET_RANGE to contain only\n        _struct_sheet_range.symmetry, not _struct_sheet_range.beg_symmetry and\n        _struct_sheet_range.end_symmetry\n    + Added cell.Z_PDB data item\n    + Changed _atoms_sites.Cartn_tran_matrix to atom_sites.Cartn_transf_matrix\n        in definition of _atom_sites.Cartn_transform_axes\n    + Changed _chem_comp.nstd_class to _chem_comp.mon_nstd_class in\n        definition of _chem_comp.mon_nstd_flag\n    + Added data items for _chem_link_bond.value_angle and\n        _chem_link_bond.value_angle_esd\n    + Changed reference to _chemical_formula.appendix to CHEMICAL_FORMULA\n        category description in definition of _chemical_formula.moiety\n    + Changed _comp.prog.version to _comp_prog.version and\n        _comp.prog.citation_id to _comp_prog.citation_id in COMP_PROG example\n    + Changed reference to _computing.phasing_mir in _phasing_mir.method to\n        a reference to the COMP_PROG category.\n        Similarly with _computing.phasing_averaging in\n        _phasing_averaging.method and _computing.phasing_mad in\n        _phasing_mad.method and _computing.save_reduction in\n        _reflns.data_reduction_method\n    + Changed _entity.name_com.name to _entity_name_com.name in\n        ENTITY_NAME_COM example\n    + Changed reference to _exptl_crystal.face_ to data items in the\n        EXPTL_CRYSTAL_FACE category in the definition of\n        _exptl_crystal.description.\n    + Changed _diffrn.attenuator_code to _diffrn_attenuator.code in\n        the definition of _diffrn_refln.attenuator_code\n    + Changed _exptl.crystal_preparation to _exptl_crystal.preparation in the\n        definition of _exptl.details\n    + Changed _geom_bond.distance to _geom_bond.dist in the definition of\n        _geom_bond.dist_esd\n    + Added data items for _refine.ls_d_res_high and _refine.ls_d_res_low\n    + Changed _refine.d_res_high to _refine.ls_d_res_high and\n        _refine.d_res_low to _refine.ls_d_res_low in the definition of\n        _refln.status\n    + Changed _reflns_scale_group.code to _reflns_scale.group_code in the\n        definition of _refln.scale_group_code\n    + Changed _struct_site_view_details to _struct_biol_view.details in the\n        rotation matrix element definitions in the STRUCT_BIOL_VIEW\n        category (even though I realize that this isn't really correct in\n        terms of the definition of _struct_biol_view.details)\n    + Changed _symmetry.equiv_pos_as_xyz to _symmetry_equiv.pos_as_xyz in\n        the definition of _symmetry.space_group_name_H-M\n    + Changed _struct_mon.details_RSSR to _struct_mon_details.RSSR and\n        _struct_mon.details_RSR to _struct_mon_details.RSR in a number of\n        definitions in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories\n    + Changed _reflns_shell.possible_%_obs to _reflns_shell.percent_possible_obs\n        in the REFLNS_SHELL example\n    + Corrected alphabetical order of data items in the REFLNS_SHELL category\n    + Changed _struct_sheet.number_details to _struct_sheet.details in the\n        STRUCT_SHEET examples\n    + Replaced _struct_sheet_range.beg_symmetry and\n        _struct_sheet_range.end_symmetry with _struct_sheet_range.symmetry\n        in the STRUCT_SHEET_RANGE category and fixed example itself\n    + Changed _refine.ls_number_reflns to _refine.ls_number_reflns_obs in the\n        definitions of _refine.ls_restrained_S_all and\n        _refine.ls_restrained_S_obs\n    + Changed _refine_ls_shell.reflns to _refine_ls_shell.number_reflns_obs in\n        the REFINE_LS_SHELL example\n    + Removed example from DATABASE category as it was not longer valid","\n  Changes (PMDF, HB, JDW):\n    + Added data items for pseudorotation in STRUCT_MON_NUCL.\n    + Globally changed future tense usage to present tense (eg. will be -> is)\n    + Added _citation.book_publisher_city.\n    + Changed _citation.journal_coden_PDB to _citation.journal_coden_CSD.\n    + Added _citation.journal_coden_CAS.\n    + Generalized the defintion of _atom_site.calc_flag.\n    + Corrections to definitions defining beginning and ends of ranges in\n      category STRUCT_SHEET_HBOND.\n    + Added data items _diffrn_refln.scan_rate and\n       _diffrn_refln.scan_time_backgd\n    + Added HELX_LH_27_P and HELX_RH_27_P helix enumeration types.\n    + Added figure of merit data item _refln.fom.","\n  Changes (JDW):\n    + Added data items for _database_pdb_matrix.tvect_matrix[][] and\n      _database_pdb_matrix.tvect_vector[].\n    + Generalized category CHEM_LINK to handle descriptions of a\n      any type of linkage. Created CHEM_COMP_LINK to describe\n      linkages between components, and ENTITY_LINK to describe\n      linkages between entities (and within entities between\n      nonsequential components). Both CHEM_COMP_LINK and ENTITY_LINK\n      reference the linkage description in the CHEM_LINK_* categories.","\n  Changes (JDW):\n    + atom_site.entity_id renamed atom_site.label_entity_id.\n    + atom_site.entity_seq_num deleted.\n    + added items _atom_site.auth_asym_id, _atom_site.auth_atom_id,\n      _atom_site.auth_comp_id, and _atom_site.auth_seq_id. These\n      items provide placeholders for alternative nomenclature that\n      may be used by the author.\n    + Set the parentage for _atom_site.label_seq_id to\n      _entity_poly_seq.num. All components of the atom site label\n      (_atom_site.label_*) are now linked to the mmCIF hierarchical\n      description of structure. The data items in _atom_site.auth_*\n      may be used by authors to provide alternative identifiers\n      in the atom site which conform with the  scheme that is used in\n      the publication of the structure.\n    + added category group mm_atom_site_auth_label\n    + added auth_asym_id, auth_atom_id, auth_comp_id, and auth_seq_id\n      child data items to the categories:  GEOM_ANGLE,GEOM_BOND,\n      GEOM_CONTACT, STRUCT_CONF, STRUCT_CONN, STRUCT_MON_NUCL,\n      STRUCT_PROT, STRUCT_PROT_CIS, STRUCT_NCS_DOM_GEN,\n      STRUCT_SHEET_HBOND, STRUCT_SHEET_RANGE, and STRUCT_SITE_GEN.","\n  Changes (JDW):\n    + Replaced category COMP_PROG with category SOFTWARE supplied by\n      P. Bourne.\n    + Fine tuned some values of _item_type.code. Fixed regular expression\n      for code and ucode.","\n  Changes (JDW):\n    + Integrated STRUCT_REF, STRUCT_REF_SEQ and STRUCT_REF_SEQ_DIF from\n      PMDF.\n    + Removed ENTITY_REFERENCE and ENTITY_POLY_SEQ_DIF.\n    + Integrated modified categories STRUCT_NCS_DOM, STRUCT_NCS_DOM_LIM,\n      STRUCT_NCS_ENS, STRUCT_NCS_ENS_GEN, and STRUCT_NCS_OPER from PMDF.\n    + changed _item_type.code's 'char' and 'uchar' to 'line' and 'uline'.","\n  Changes (PMDF, HB, JDW):\n    + Added unit type 8pi2_angstroms_squared B anisotropic temperature factors,\n      and added conversion factor for this new unit type in the\n      ITEM_UNITS_CONVERSION category.\n    + Changed _item_type.code for _symmetry_equiv.id to 'code'\n    + Added default value 'no' to _chem_comp.mon_nstd_flag.","\n  Changes (PMDF):\n    + Added missing circumflex to definition of\n      _exptl_crystal.density_percent_sol.\n    + Fixed erroneous reference to _atom_site.entity_seq_num in definition\n      of _atom_site.auth_seq_id.\n    + Changed _chem_comp_link.id to _chem_link.id in definition of\n     _chem_comp_link.link_id.\n    + Changed _citation.journal_coden_PDB to _citation.journal_coden_CSD in\n      citation category example\n    + Changed _entity_link.id to _chem_link.id in definition of\n      _entity_link.link_id.\n    + Changed _chem_link.type_comp_1 to _chem_comp_link.type_comp_1 in\n      _item_name and parent/child tables for _chem_comp.type. The same change\n      was made for component 2.","\n  Changes (PMDF):\n    + Changed category from chem_comp to chem_comp_link for data items\n      _chem_comp_link.type_comp_1 and _chem_comp_link.type_comp_1 in the\n      parent/child tree for the chem_comp.type data item.\n    + Added _struct_ref_seq.seq_align_beg and _struct_ref_seq.seq_aling_end\n      to the mandatory code table for _entity_poly_seq.num.\n    + Added _struct_ref_seq_dif.seq_num to both the parent/child and mandatory\n      code tables for _entity_poly_seq.num.\n    + Added data item _struct_ncs_oper.code.\n    + Changed units type to 8pi2_angstroms_squares for\n      _atom_site.B_iso_or_equiv and _atom_site.B_iso_or_equiv_esd.\n    + Moved TVECT vector from DATABASE_PDB_MATRIX to\n      a new category DATABASE_PDB_TVECT and added a identifier\n      and details item to this new category. The matrix component of\n      TVECT has been removed.","\n  Changes (PMDF):\n    + Began implementing changes to bring this dictionary into alignment\n      with the current version of the CIF core dictionary. These differences\n      were provided by Brian McMahon and I. David Brown. As most of these\n      changes are matters of style and not substance, they will not be noted\n      individually here. Anything that does involve substance will be.\n    + Changed specification of the format of names to included that provision\n      for a dynanastic modifier.","\n  Changes (PMDF):\n    + Changed format of references in data item definitions to match style of\n      extended core.\n    + Changed format of matrices in data item definitions to match style of\n      extended core, with the addition of more rigorous definition of style\n      agreed to by PMDF, JDW and HB.\n    + Changed format of equivations in data item definitions to match style of\n      extended core, with the addition of more rigorous definition of style\n      agreed to by PMDF, JDW and HB.\n    + Added aliases to data items where they were missing to establish\n      correspondence with extended core.\n    + Changed frac to fract in _atom_site.frac... data items.\n    + Added _citation_editor_ordinal.\n    + Added JOURNAL_INDEX data items, as well as _journal.language and\n      _journal.paper_category.\n    + Added _diffrn_measurement_specimen_support\n            _diffrn_orient_refln_angle_omega\n            _diffrn_orient_refln_angle_theta\n    + Added PUBL_BODY category and data items.\n    + Added _publ.contact_author_address\n            _publ.contact_author_name\n    + Added _publ.section_exptl_solution\n            _publ.section_synopsis\n            _publ.section_title_footnote\n    + Added AUDIT_CONFORM category and data items.\n    + Added GEOM_HBOND category and data items.","\n  Changes (PMDF):\n    + More changes to bring this dictionary into alignement with the extended\n        core\n    + Added _chemical_forumula.iupac\n    + Added _atom_site.B_equiv_geom_mean (and its esd)\n    + Added _atom_site.U_equiv_geom_mean (and its esd)\n    + Added _atom_type.scat_length_neutron","\n  Changes (JDW):\n    + Reorganized categories in the DIFFRN group to formally support\n      multiple diffraction data sets.","\n  Changes (PMDF):\n    + Removed single quote from value of DDL items where they were not needed\n    + Cleaned up style of range minimum/maximum data value\n    + Cleaned up alignment of various DDL items\n    + Deleted _chem_link_bond.value_angle and _chem_link_bond.value_angle_esd","\n  Changes (PMDF):\n    + Added R_work data items to the various REFINE categories\n    + Rewrote definitions for existing R-factor definitions to distinguish\n      between R_work, R_free and conventional R\n  Changes (JDW) (retrieved from earlier, misplaced version):\n    + Added data item _chem_comp.mon_nstd_parent_comp_id to provide explicit\n      reference between a nonstandard component and the parent component.\n    + Changed _item_type.code for _chem_comp.id and all of its children\n      to 'ucode'.\n    + Changed char3 and char1 to uchar3 and uchar1 to be consistent with\n      other case insensitive data type codes. Corrected the regular\n      expressions and primitive codes for these data types.\n    + Added _chem_comp_atom.partial_charge.\n    + Corrected the descriptions for _chem_comp_tor.comp_id,\n      _chem_comp_bond.comp_id and _chem_comp_angle.comp_id.\n    + Added _chem_comp_tor_value.comp_id as a key for category\n      CHEM_COMP_TOR_VALUE.\n    + Added _chem_comp_plane_atom.comp_id as a key in category\n      CHEM_COMP_PLANE_ATOM.\n    + Miscellaneous corrections in item descriptions in CHEM_COMP_GROUP\n      categories.\n    + Added item _chem_comp_plane_atom.dist_esd","\n  Changes (PMDF):\n    + More changes to align with new core:\n      Changed _citation.book_coden_ISBN to _citation.book_id_ISBN\n      Changed _citation.journal_coden_ASTM to _citation.journal_id_ASTM\n      Changed _citation.journal_coden_CAS  to _citation.abstract_id_ASTM\n      Changed _citation.journal_coden_CSD  to _citation.journal_id_CSD\n      Changed _citation.journal_coden_ISSN to _citation.journal_id_ISSN\n      Changed _citation.medline_AN         to _citation.database_id_Medline\n      Added _publ.requested_category\n      Corrected alias for _atom_type.scat_length_neutron\n      Added _journal.data_validation_number\n      Changed _diffrn_detector.detector_specific to _diffrn_detector.type\n      Deleted _diffrn_detector.detector_type\n      Added _diffrn_radiation.probe\n      Adjusted definition of _diffrn_radiation.type\n      Changed _diffrn_source.source_specific to _diffrn_source.type\n      Deleted old _diffrn_source.type\n      Changed _diffrn_radiation_wavelength.wavelength_wt to\n              _diffrn_radiation_wavelength.wt\n      Added _diffrn_radiation.xray_symbol\n      Aliased both versions 1.0 and 2.0 of the core for\n        _diffrn_detector.detector\n        _diffrn_detector.dtime\n        _diffrn_source.source","\n  Changes (PMDF):\n    + Still more changes to align with new core:\n        Added _refine.ls_R_Fsqd_factor_obs\n        Added _refine.ls_R_I_factor_obs\n        Added _atom_site.disorder_assembly\n        Added new definition of _atom_site.disorder_group\n        Many more style and wording changes\n      Changes to provide compatibility with PDB Remark 3\n        Added _chem_comp_chir_atom.comp_id\n        Added _diffrn.ambient_temp_details\n        Added _exptl_crystal_grow.temp_details\n        Enlarged enumeration list of _phasing.method\n        Added _reflns.Rmerge_F_all\n        Added _reflns.Rmerge_F_obs\n        Added _reflns.B_iso_Wilson_estimate\n        Added _reflns.percent_possible_obs\n        Added _refine_ls_restr.weight\n        Added _refine.aniso_B data items\n        Added _exptl_crystal.density_matthews\n        Added _refine.ls_percent_reflns_R_free\n        Added _refine_ls_shell.percent_reflns_R_free\n        Added _refine.Luzzati_coordinate_error_obs\n        Added _refine.Luzzati_d_res_low_obs\n        Added _refine.Luzzati_sigma_a_obs\n        Added _refine.Luzzati_sigma_a_obs_details\n        Added _refine.Luzzati_coordinate_error_free\n        Added _refine.Luzzati_d_res_low_free\n        Added _refine.Luzzati_sigma_a_free\n        Added _refine.Luzzati_sigma_a_free_details\n        Added _refine.number_disordered_residues\n        Added _refine.occupancy_sum_hydrogen\n        Added _refine.occupancy_sum_non_hydrogen","\n  Changes (PMDF):\n    Enforced style of only one space at the end of a sentence and after a ;\n    Enforced stye in the categories section\n    Enforced style of Need example 1\n    + More changes to provide compatibility for PDB Remark 3\n        Added _refine.B_iso_mean\n        Added _refine.ls_percent_reflns_obs\n        Added _refine.ls_R_factor_R_free_error\n        Added _refine.ls_R_factor_R_free_error_details\n        Added _refine_ls_shell.percent_reflns_obs\n        Added _refine_ls_shell.R_factor_R_free_error\n        Added _refine_ls_shell.redundancy_reflns_all\n        Added _refine_ls_shell.redundancy_reflns_obs\n        Added _refine.ls_redundancy_reflns_all\n        Added _refine.ls_redundancy_reflns_obs\n        Added _reflns.observed_criterion_sigma_F\n        Added _reflns.observed_criterion_sigma_I\n        Added REFINE_LS_RESTR_NCS category\n        Added _refine.solvent_model_details\n        Added _refine.solvent_model_param_bsol\n        Added _refine.solvent_model_param_ksol","\n  Changes (JDW):\n        Replaced all tabs with spaces.\n        Fixed instances of lines > 80 characters.\n        Added 'GLX' to the enumeration list for _chem_comp.three_letter_code.\n        Added 'B' and 'Z' to the enumeration list for\n            _chem_comp.one_letter_code.\n        Corrected definition for _cell_measurement.wavelength.\n        Corrected definitions for _atom_type.scat_dispersion_imag and\n        _atom_type.scat_dispersion_real.\n        Corrected examples for categories: CITATION, DIFFRN_DETECTOR,\n        DIFFRN_MEASUREMENT, DIFFRN_SOURCE, GEOM_HBOND, REFINE_ANALYZE,\n        REFINE_LS_RESTR,\n        Corrected definition for _reflns_shell.Rmerge_F_obs.\n        Corrected definition for _reflns_scale.group_code.\n        Changed _refine_ls_restr_ncs.weight_iso_B to\n                          _refine_ls_restr_ncs.weight_B_iso.\n        Corrected definitions in: _diffrn_refln.angle_[chi-theta].\n\n        Using experimental data kindly provided by  Tom Emge,\n        Shri Jain, Rachel Kramer, Jinsong Liu, and Gary Parkinson\n        examples were added for the following categories:\n        DIFFRN_ORIENT_MATRIX, DIFFRN_ORIENT_REFLN, DIFFRN_REFLN,\n        DIFFRN_SCALE_GROUP, EXPTL, EXPTL_CRYSTAL, EXPTL_CRYSTAL_FACE,\n        STRUCT_REF_SEQ, STRUCT_REF_SEQ_DIF, STRUCT_NCS_OPER,\n        STRUCT_NCS_DOM, STRUCT_NCS_DOM_LIM, STRUCT_NCS_ENS,\n        STRUCT_NCS_ENS_GEN, REFINE_LS_RESTR_NCS, PHASING_MIR_DER_REFLN,\n        PHASING_SET, PHASING_SET_REFLN, STRUCT_MON_NUCL, STRUCT_MON_PROT,\n        REFINE_HIST, ATOM_SITE_ANISOTROP, CHEM_COMP_LINK, JOURNAL, PUBL,\n        CELL_MEASUREMENT_REFLN, CHEMICAL, CHEMICAL_CONN_ATOM,\n        CHEMICAL_CONN_BOND, STRUCT_BIOL_VIEW, STRUCT_SITE_VIEW,\n        STRUCT_MON_PROT_CIS.\n        Added _exptl_crystal_face.crystal_id.\n        Added items: _reflns.observed_criterion_I_min\n                     _reflns.observed_criterion_I_max\n                     _reflns.observed_criterion_F_max\n                     _reflns.observed_criterion_F_min.\n        Changed dictionary tile and data block name to the conforming\n        name recommended by SRH/BMcM, cif_mm.dic.\n        Restore consistency to the 'arbitrary units' suffix:\n          Changed   _phasing_set_refln.F_meas_au_sigma to\n                    _phasing_set_refln.F_meas_sigma_au\n          Changed   _phasing_mir_der_refln.F_meas_au_sigma to\n                    _phasing_mir_der_refln.F_meas_sigma_au\n          Changed   _phasing_set_refln.F_meas_au_sigma to\n                    _phasing_set_refln.F_meas_sigma_au\n          Changed   _refln.F_meas_au_sigma to\n                    _refln.F_meas_sigma_au\n        Although data item names and category names are not case\n        sensitive, as a matter of style certain abbreviations are\n        consistently expressed in upper case (e.g. B, MIR, MAD, PDB).\n        Corrected definition for category DATABASE.\n        Added category ENTRY_LINK and corresponding aliases to\n        CIF core category audit_link.\n        Corrected alias name _refine_ls_R_I_factor.\n        Added core CIF alias _diffrn_refln_crystal_id to data item\n        _diffrn.crystal_id.","\n  Changes (PMDF):\n  + Corrected _reflns_observed_criterion to _reflns.observed_criterion in\n    a number of places\n  + Aligned enumeration lists in this dictionary with those in version 2.0 of\n      the core dictionary.  This involved changes in:\n        _citation.coordinate_linkage\n        _diffrn_radiation.xray_symbol\n        _diffrn_refln.scan_mode\n        _diffrn_refln.scan_mode_backgd\n        _exptl.absorpt_correction_type\n        _publ_manuscript_incl.extra_defn\n        _refine.ls_hydrogen_treatment\n        _refine.ls_structure_factor_coef\n  + A number of corrections to errors pointed out by H. Bernstein\n     Added category.id to _database_PDB_tvect.id\n     Fixed spelling of _publ.section_exptl_soltuion\n     Corrected _refine.ls_R_factor_work to\n               _refine.ls_R_factor_R_work in description\n     Corrected spelling of _refine_analyze.Luzaatti_d_res_low_obs in example\n     Corrected spelling of _refine_analyze.Luzzatti_coordinate_error_obs in\n               example\n     Corrected _geom_hbond.atom_site_label_id_D to\n               _geom_hbond.atom_site_id_D in example\n     Corrected _geom_hbond.atom_site_label_id_H to\n               _geom_hbond.atom_site_id_H in example\n     Corrected _geom_hbond.atom_site_label_id_A to\n               _geom_hbond.atom_site_id_A in example\n     Corrected _entry_link.description to _entry_link.details\n     Corrected _DIFFRN_SCALE_GROUP to DIFFRN_SCALE_GROUP in description\n     Corrected _refine_ls_restr_ncs.model_details to\n               _refine_ls_restr_ncs.ncs_model_details in example\n     Corrected _refln.observed_criterion to _reflns.observed_criterion in\n                description\n     Corrected _struct_biol_view.view_id to _struct_biol_view.id in example\n     Corrected _chem_comp_link.id to _chem_comp_link.link_id in example\n     Corrected _chem_comp_link.comp_type_1 to\n               _chem_comp_link.type_comp_1\n     Corrected _chem_comp_link.comp_type_1 to\n               _chem_comp_link.type_comp_1\n     Corrected _entry_link.link_id to _entry_link.entry_id in description\n  Changes (JDW):\n     Corrections to REFINE_HIST category example and removal of a\n     few misplaced colons.","\n  Changes (PMDF):\n  + Removed occurrance of two or more blank lines\n  + Enforced rule of no apostrophes around values for _item_sub_category.id\n  + Enforced rule of no apostrophes around values for_item_default.value\n  + Enforced rule of no apostrophes around values for_item.mandatory_code\n      and fixed one alignment problem\n  + Enforced rule of no apostrophes around values for\n      _item_related.function_code and fixed a few alignment problems\n  + Added _item.mandatory_code for _diffrn_refln.wavelength_id\n  + Changed cifdic.c94 to cif_core.dic in _item_aliases.dictionary everywhere\n  + Changed 2.0 to 2.0.1 in _item_aliases.version everywhere\n  + Changed to consistent usage of kelvins instead of kelvin, got rid of\n      capitalized versions\n  + Removed capitalized usages of angstroms\n  + Enforced rule of no apostrophes around values for _item_units.code\n  + Fixed alignment problems with a few _category_key.name values","\n  Changes (PMDF):\n  + Editorial changes in light of proof-reading by B. McMahon and I.D. Brown\n  + No data names or enumeration values have changed, with the exception\n      of the addition of the enumeration value 'other' to exptl.method\n  + The bulk of the changes, which are too numerous to list there, were\n      fixing spelling and grammar errors, and providing missing definitions\n  + In a few cases, data definitions were reworded for clarity\n  + Replaced erroneous occurances of Y~calc~ with Y~obs~ in the defintions of\n      weighted R factors (Ian Tickle)","\n  Changes (JDW):\n  + Integrated new definitions and extensions to existing categories.\n    Additional data definitions  submitted by Kim Henrick.  Content\n    of phasing definitions reviewed by Paula Fitgerald.  Content\n    of refinement definitions reviewed by Dale Tronrud.  Editorial\n    review by Helen Berman, John Westbrook, and Paula Fitzgerald.\n\n    New Items included in this version:\n\n   _phasing_MIR.d_res_high, _phasing_MIR.d_res_low, _phasing_MIR.FOM,\n   _phasing_MIR.FOM_acentric, _phasing_MIR.FOM_centric, _phasing_MIR.reflns,\n   _phasing_MIR.reflns_acentric, _phasing_MIR.reflns_centric,\n   _phasing_MIR.reflns_criterion, _phasing_MIR_der.power_acentric,\n   _phasing_MIR_der.power_centric, _phasing_MIR_der.R_cullis_acentric,\n   _phasing_MIR_der.R_cullis_anomalous, _phasing_MIR_der.R_cullis_centric,\n   _phasing_MIR_der.reflns_acentric, _phasing_MIR_der.reflns_anomalous,\n   _phasing_MIR_der.reflns_centric, _phasing_MIR_der_site.occupancy_anom,\n   _phasing_MIR_der_site.occupancy_anom_su, _phasing_MIR_der_site.occupancy_iso,\n   _phasing_MIR_der_site.occupancy_iso_su, _phasing_MIR_shell.FOM_acentric,\n   _phasing_MIR_shell.FOM_centric, _phasing_MIR_shell.reflns_acentric,\n   _phasing_MIR_shell.reflns_anomalous, _phasing_MIR_shell.reflns_centric,\n   _refine.correlation_coeff_Fo_to_Fc, _refine.correlation_coeff_Fo_to_Fc_free,\n   _refine.overall_SU_B, _refine.overall_SU_ML,\n   _refine.overall_SU_R_Cruickshank_DPI, _refine.overall_SU_R_free,\n   _refine.overall_FOM_free_R_set, _refine.overall_FOM_work_R_set,\n   _refine_analyze.RG_d_res_high, _refine_analyze.RG_d_res_low,\n   _refine_analyze.RG_free, _refine_analyze.RG_work, and\n   _refine_analyze.RG_free_work_ratio.\n\n  + New categories included in this version:\n     REFINE_FUNCT_MINIMIZED,REFINE_LS_RESTR_TYPE, REFLN_SYS_ABS.\n  + Modification of examples for _refine_ls_restr.type\n\n  + Contributed editorial and typographical corrections.\n  + Corrected incomplete keys in categories PHASING_MAD_SET and\n    DATABASE_PDB_REV_RECORD.\n  + _exptl.method enumerations moved to examples.\n  + Added database codes for RCSB and EBI.\n  + Fixed item examples in _publ_body.label.","\n  Changes (JDW):\n  +  Updated enumerations for _database_PDB_rev.mod_type.\n  +  Updated enumerations for _struct_conn_type.id\n  +  Corrected data type of _refine_ls_shell.percent_reflns_obs\n     from int to float\n  +  Updated preliminary description of _database_PDB_rev.status.\n  +  Changed regular expression for float to accept trailing decimal (ie. dd.)\n  +  Add () to regular expressions for code and ucode.\n  +  Added L-saccharide, D-saccharide, saccharide to enumerants for\n     _chem_comp.type to handle monosaccarided components where linking\n     cannot be inferred.","\n  Changes (JDW):\n  +  Relax regular expression for atom names to accept blanks in atom names\n     in order to support nomenclature used in many existing macromolecular\n     data files. Data type \"atcode\" has been assigned to\n     _chem_comp_atom.atom_id,  _atom_site.auth_atom_id and all related items.","\n  Changes (JDW):\n  + Changed working name and packaging of dictionary.\n  + _reflns_shell_number_possible range data type error fixed\n  + Fix syntax errors in category examples.\n  + Remove nonsense zero value default values\n  + Remove all default values from *_esd items\n  + Make _atom_site.label_* mandatory\n  + Make _atom_site.auth_asym_id mandatory\n  + Make _software.citation_id optional","\n  Changes (JDW):\n  + Changed data type of _refine.ls_redundancy_reflns_all,\n                         _refine.ls_redundancy_reflns_obs,\n                         _refine_ls_shell.redundancy_reflns_all,\n                         _refine_ls_shell.redundancy_reflns_obs\n    from int to float.","\n  Changes (JDW):\n\n  + The following data items added to maintain data item correspondence\n    with the CIF CORE dictionary V 2.3.  All aliases in section 1 updated\n    to version 2.3.\n           _atom_site.adp_type\n           _atom_site.refinement_flags\n           _atom_site.refinement_flags_adp\n           _atom_site.refinement_flags_occupancy\n           _atom_site.refinement_flags_posn\n           _atom_sites.special_details\n           _atom_type.scat_dispersion_source\n           _audit_link.block_code\n           _audit_link.block_description\n           _cell.reciprocal_angle_alpha\n           _cell.reciprocal_angle_beta\n           _cell.reciprocal_angle_gamma\n           _cell.reciprocal_angle_alpha_esd\n           _cell.reciprocal_angle_beta_esd\n           _cell.reciprocal_angle_gamma_esd\n           _cell.reciprocal_length_a\n           _cell.reciprocal_length_b\n           _cell.reciprocal_length_c\n           _cell.reciprocal_length_a_esd\n           _cell.reciprocal_length_b_esd\n           _cell.reciprocal_length_c_esd\n           _cell.special_details\n           _chemical.absolute_configuration\n           _chemical.melting_point_gt\n           _chemical.melting_point_lt\n           _chemical.optical_rotation\n           _chemical.properties_biological\n           _chemical.properties_physical\n           _chemical.temperature_decomposition\n           _chemical.temperature_decomposition_esd\n           _chemical.temperature_decomposition_gt\n           _chemical.temperature_decomposition_lt\n           _chemical.temperature_sublimation\n           _chemical.temperature_sublimation_esd\n           _chemical.temperature_sublimation_gt\n           _chemical.temperature_sublimation_lt\n           _citation.database_id_CSD\n           _database.CSD_history\n           _database.code_CAS\n           _database.code_CSD\n           _database.code_ICSD\n           _database.code_MDF\n           _database.code_NBS\n           _database.code_PDB\n           _database.code_PDF\n           _database.code_depnum_ccdc_fiz\n           _database.code_depnum_ccdc_journal\n           _database.code_depnum_ccdc_archive\n           _diffrn.ambient_pressure\n           _diffrn.ambient_pressure_esd\n           _diffrn.ambient_pressure_gt\n           _diffrn.ambient_pressure_lt\n           _diffrn.ambient_temperature\n           _diffrn.ambient_temperature_esd\n           _diffrn.ambient_temperature_gt\n           _diffrn.ambient_temperature_lt\n           _diffrn_attenuator.material\n           _diffrn_detector.area_resol_mean\n           _diffrn_detector.dtime\n           _diffrn_refln.class_code\n           _diffrn_refln.intensity_u\n           _diffrn_reflns.av_unetI/netI\n           _diffrn_reflns_class.av_R_eq\n           _diffrn_reflns_class.av_sgI/I\n           _diffrn_reflns_class.av_uI/I\n           _diffrn_reflns_class.code\n           _diffrn_reflns_class.description\n           _diffrn_reflns_class.d_res_high\n           _diffrn_reflns_class.d_res_low\n           _diffrn_reflns_class.number\n           _diffrn_source.take-off_angle\n           _diffrn_standards.scale_u\n           _exptl_crystal.colour_lustre\n           _exptl_crystal.colour_modifier\n           _exptl_crystal.colour_primary\n           _exptl_crystal.density_meas\n           _exptl_crystal.density_meas_esd\n           _exptl_crystal.density_meas_gt\n           _exptl_crystal.density_meas_lt\n           _exptl_crystal.density_meas_temp\n           _exptl_crystal.density_meas_temp_esd\n           _exptl_crystal.density_meas_temp_gt\n           _exptl_crystal.density_meas_temp_lt\n           _geom_bond.valence\n           _publ_author.id_iucr\n           _refine.ls_R_factor_gt\n           _refine.ls_goodness_of_fit_gt\n           _refine.ls_goodness_of_fit_ref\n           _refine.ls_shift/esd_max\n           _refine.ls_shift/esd_mean\n           _refine.ls_shift/su_max\n           _refine.ls_shift/su_max_lt\n           _refine.ls_shift/su_mean\n           _refine.ls_shift/su_mean_lt\n           _refine_ls_class.code\n           _refine_ls_class.d_res_high\n           _refine_ls_class.d_res_low\n           _refine_ls_class.R_factor_gt\n           _refine_ls_class.R_factor_all\n           _refine_ls_class.R_Fsqd_factor\n           _refine_ls_class.R_I_factor\n           _refine_ls_class.wR_factor_all\n           _refln.class_code\n           _refln.d_spacing\n           _refln.include_status\n           _refln.mean_path_length_tbar\n           _refln.observed_status\n           _refln.sint/lambda\n           _reflns.Friedel_coverage\n           _reflns.number_gt\n           _reflns_class.code\n           _reflns_class.description\n           _reflns_class.d_res_high\n           _reflns_class.d_res_low\n           _reflns_class.number_gt\n           _reflns_class.number_total\n           _reflns_class.R_factor_all\n           _reflns_class.R_factor_gt\n           _reflns_class.R_Fsqd_factor\n           _reflns_class.R_I_factor\n           _reflns_class.wR_factor_all\n           _reflns_shell.meanI_over_sigI_gt\n           _reflns_shell.meanI_over_uI_all\n           _reflns_shell.meanI_over_uI_gt\n           _reflns_shell.number_measured_gt\n           _reflns_shell.number_unique_gt\n           _reflns_shell.percent_possible_gt\n           _reflns_shell.Rmerge_F_gt\n           _reflns_shell.Rmerge_I_gt\n           _space_group.crystal_system\n           _space_group.id\n           _space_group.IT_number\n           _space_group.name_Hall\n           _space_group.name_H-M_alt\n           _space_group_symop.id\n           _space_group_symop.operation_xyz\n           _space_group_symop.sg_id\n           _valence_param.atom_1\n           _valence_param.atom_1_valence\n           _valence_param.atom_2\n           _valence_param.atom_2_valence\n           _valence_param.B\n           _valence_param.details\n           _valence_param.id\n           _valence_param.ref_id\n           _valence_param.Ro\n           _valence_ref.id\n           _valence_ref.reference\n\n  Changes (BM): 2005-03-03\n    Editorial changes to accompany International Tables Volume G publication\n     (B. McMahon):\n  +  Fixed broken example loop for _phasing_MAD_ratio.*\n  +  Expanded the definitions for _phasing_MIR_der_refln.HL_A_iso (and B, C\n     and D terms) and provided literature reference\n  +  Abbreviation .FOM (for figure-of-merit) consistently rendered lowercase\n  +  Expanded the definitions for _refine.solvent_model_param_bsol (and\n     *_ksol) and provided literature reference\n  +  Rearranged the order of entries in the REFINE_ANALYZE category to\n     preserve strict alphabetisation\n  +  Removed _refine_ls_restr_type.U_sigma_weights from example in\n     REFINE_LS_RESTR_TYPE category\n  +  Commented out the incorrect example for the CHEM_COMP_LINK category\n  +  For the example in the ENTITY_NAME_SYS category supplied the EC\n     number and the systematic name \"water\"; also trimmed the irrelevant\n     last line of the definition.\n  +  Changed the vague 'x,x-pyranoside' example of _entity_name_sys.name\n     to 'hydroquinone-beta-D-pyranoside' and matched this with 'arbutin'\n     for _entity_name_com.name\n  +  Removed the CAVEAT and REMARK terms (and PDB code trailers) from the\n     contents pf the _database_PDB_caveat.* and *_remark.* examples in\n     accordance with current PDB practice\n  +  Updated reference to Tickle et al. in _refine_analyze.RG_free_work_ratio\n  +  Fixed few minor typos\n  +  Cosmetic reflowing of textual examples to aid typesetting\n  +  Added Engh & Huber and Priestle references to example details\n  +  Changed upper enumeration limit of _atom_site_attached_hydrogens to 8\n     in line with current Core dictionary\n  +  Added URL of PDB format description to _database_PDB_rev.mod_type\n  +  Extended enumeration list of _publ.requested_category for Acta E papers\n  +  Updated definition of _refine.ls_abs_structure_Flack and *_Rogers to\n     reflect the more correct wording of the current Core dictionary.\n  +  Added _item_range.maximum and *minimum to _refine.ls_abs_structure_Rogers\n     in line with new wording of definition.\n\n  Changes (NJA): 2005-03-03\n  + Commented out duplicate save frames for following items with\n  _item_aliases.version 2.0.1:\n    _atom_site.refinement flags, _database.code_CAS, _database.code_CSD\n    _database.code_ICSD, _database.code_MDF, _database.code_NBS\n    _database.code_PDF, _diffrn.ambient_pressure, _diffrn.ambient_pressure.esd\n    _diffrn_detector.dtime, _exptl_crystal.density.meas\n    _exptl_crystal.density_meas_temp, _refln.mean_path_length_tbar\n\n  Changes (BM): 2005-03-03\n  + Fixed erroneous _item.name in save__diffrn.ambient_pressure_esd\n  + Removed erroneous aliases to *_esd quantities in coreCIF 2.3:\n    _cell_reciprocal_angle_alpha_esd, _cell_reciprocal_angle_beta_esd\n    _cell_reciprocal_angle_gamma_esd, _cell_reciprocal_length_a_esd\n    _cell_reciprocal_length_b_esd, _cell_reciprocal_length_c_esd\n    _chemical_temperature_decomposition_esd\n    _chemical_temperature_sublimation_esd\n    _diffrn.ambient_pressure_esd, _diffrn_ambient_temperature_esd\n    _exptl_crystal_density_meas_esd, _exptl_crystal_density_meas_temp_esd\n  + Removed redundant aliases:\n    _cell.special_details       ( = _cell.details)\n    _diffrn.ambient_temperature ( = _diffrn.ambient_temp)\n    _refine.ls_shift/esd_max    ( = _refine.ls_shift_over_esd_max)\n    _refine.ls_shift/esd_mean   ( = _refine.ls_shift_over_esd_mean)\n    _refln.observed_status      ( = _refln.status)\n    _refln.sint/lambda          ( = _refln.sint_over_lambda)\n  + Changed _refine.ls_shift/su_max to _refine.ls_shift_over_su_max\n    and likewise for *_lt, *_mean and *_max_lt\n\nChanges (NJA): 2005-03-07\n+ Changed _reflns.class_d_res_low to _reflns_class.d_res_low in description of\n   _reflns_class.wR_factor_all\n+ Added [][] to _atom_sites.Cartn_transf_matrix, _diffrn_reflns.transf_matrix\n  and _diffrn_orient_matrix.UB for consistency throughout.\n+ Changed _chem_comp_link.type_1 and _2 to _chem_comp_link.type_comp_1\n   and 2 in _chem_link_angle.atom_id_1 and _2\n+ Changed all occurences of _diffrn.ambient_temperature to _diffrn.ambient_temp\n+ Changed _diffrn_reflns.class_code to _diffrn_reflns_class.code in\n   _diffrn_refln.class_code\n+ Changed _geom_bond.distance to _geom_bond.dist in description of\n   _geom_bond.valence.\n+ Changed _refln.observed_status to _refln.status in refln.include_status\n+ Changed _reflns.special_details to _reflns.details in _reflns.number_gt and\n  _reflns_class.number_gt\n+ Created new entry for _reflns.threshold_expression, as no entry existed and\n   many item descriptions referred to _reflns_threshold_expression (these were\n   then changed to _reflns.threshold_expression).\n+ Changed _struct_mon_prot.alt_id, _struct_mon_prot.asym_id,\n   _struct_mon_prot.comp_id and _struct_mon_prot.seq_id to\n   _struct_mon_prot.label_alt_id, _struct_mon_prot.label_asym_id,\n   _struct_mon_prot.label_comp_id and _struct_mon_prot.label_seq_id\n   in Example 1 of _struct_mon_prot.\n+ Changed _struct_site_view.view_id to _struct_site_view.id in Example 1\n   of _struct_site_view.","\n  Changes (JDW) 2005-03-08\n  + Changed related references to _diffrn.ambient_temperature to\n    _diffrn.ambient_temp\n  + Changed related references to _refln.observed_status to\n      _refln.status\n  + Restore original case to FOM - although case is not an issue for\n    mmCIF it is an issue for XML translations.","\n  Changes (JDW) 2005-04-06\n  + Added mandatory code _cell.reciprocal_angle_beta\n","\n  Internal dates used for housekeeping prior to release\n  2005-04-13\n  Changes (NJA) 2005-04-13\n  + Minor corrections to spelling and punctuation.\n  + pdb_group definition: Brookhaven Protein Data Bank changed to\n  Protein Data Bank.\n\n  2005-04-14\n  Changes (NJA) 2005-04-14\n  + Minor corrections to spelling and punctuation.\n  + _atom_sites.solution_* descriptions edited so each appropriate\n  to the particular data name.\n  +_chem_comp.formula description edited to match that in core dictionary\n  +_chem_comp.three_letter_code: several typing errors in amino-acid and\n  base names corrected.\n  +_chem_comp_atom.model_Cartn_z: 'The x component ...' changed to\n  'The z component...'\n  +_chemical.melting_point_* descriptions edited so each appropriate to the\n  particular data name.\n  +_chemical.temperature_decomposition_* descriptions edited so each\n  appropriate to the particular data name.\n  +_chemical.temperature_sublimation_* descriptions edited so each appropriate\n  to the particular data name.\n\n  2005-04-15\n  Changes (NJA) 2005-04-15\n  + Minor corrections to spelling and punctuation.\n  +_citation.journal_id_CSD description, Brookhaven Protein Data Bank\n  changed to Protein Data Bank.\n  +_database.code_* entries edited so each is relevant to the particular\n  data name\n  +_database_PDB_matrix.scale[3][3]: description changed from 'The [1][1]\n  element of the PDB SCALE matrix.'  to 'The [3][3] element of the PDB SCALE\n  matrix.'\n  +_diffrn.ambient_pressure_gt and _lt, descriptions edited so each is\n  relevant to the particular data name.\n  +_diffrn.ambient_temp_gt and _lt, descriptions edited so each is relevant\n  to the particular data name.\n  +_diffrn_attenuator.scale description changed to match that in the core\n  dictionary.\n  +_diffrn_radiation_wavelength.id: _diffrn_radiation_wavelength in description\n  changed  to  _diffrn_radiation_wavelength.wavelength\n  +_diffrn_reflns_class.av_sgI/I description [sum|u(net I)|/sum|net I|] changed\n  to  [sum|sigma(net I)|/sum|net I|]\n  +_diffrn_reflns_class.d_res_high and _low descriptions changed to match\n  those in the core dictionary\n  +diffrn_source Example 1  _diffrn_source.power  '50 kw, 180 mA' changed to\n  _diffrn_source.power  50 and _diffrn_source.current   180\n  +_exptl_crystal.density_Matthews year of reference corrected from 1960 to\n  1968\n  +_exptl_crystal.density_meas_gt and _lt descriptions edited so each is\n  relevant to the particular data name.\n  +_exptl_crystal.density_meas_temp_gt and _lt descriptions edited so each\n  is relevant to the particular data name.\n  +geom_contact and geom_bond Example 1 year for reference corrected from\n  1991 to 1992\n  +_phasing_MAD_ratio.d_res_high and low ; _phasing_MAD_set.d_res_high\n  and _low; _phasing_MIR.d_res_high and low; _phasing_MIR_der.d_res_high\n  and low; _phasing_MIR_der_shell.d_res_high and low;\n  _phasing_MIR_shell.d_res_high and low and _refine.ls_d_res_high and low\n  rephrased to correspond to similar terms in the core dictionary.\n  +Spelling of Lattman corrected in references to Hendrickson, W. A. &\n  Lattman, E. E. (1970). Acta Cryst. B26, 136-143.\n  +Temperature factor replaced by displacement parameter throughout.\n  +refine Example 2 _refine.ls_weighting_scheme\n  'calc w=1/(\\s^2^(F)+0.0004F^2^)' split into _refine.ls_weighting_scheme and\n  _refine.ls_weighting_details\n  +_refine.ls_extinction_coef and _refine.ls_extinction_method reference to\n  Becker and Coppens corrected to 129-147, 148-153 (is two articles).\n  +_refine.ls_restrained_S_all and _obs: Y~calc~  = the observed coefficients\n   changed  toY~calc~  = the calculated coefficients\n\n  2005-04-18\n  Changes (NJA) 2005-04-18\n  + Minor corrections to spelling and punctuation.\n  + temperature factor changed to displacement parameter throughout\n  + _refine_ls_class.R_factor_all  'and for significantly intense reflections\n  (see _reflns.threshold_expression) ' removed from description.\n  +  _refine_ls_class.R_factor_gt 'for all reflections' removed from\n  description.\n  +  _refine_ls_class.d_res_high and _low, _refine_analyze.RG_d_res_high\n  and  _low, _refine_ls_shell.d_res_high and _low,\n  _reflns.d_resolution_high and low,  _reflns_class.d_res_high and _low,\n  _reflns_shell.d_res_high and _low definitions edited to match related\n  definitions in the core dictionary\n  + _refln.intensity_calc _meas, _sigma edited to match corresponding entries\n  in the core dictionary\n  + _reflns.Friedel_coverage in description _reflns_number_total changed to\n  _reflns.number_all.\n  + _reflns_class.R_factor_all 'and for significantly intense reflections (see\n     _reflns.threshold_expression)' removed from description.\n+  _reflns_class.R_factor_gt 'all reflections, and for' removed from description\n+  _reflns_class.number_total in description: _reflns_special_details\n   changed to _reflns.details\n\n  2005-04-19\n  Changes (NJA) 2005-04-19\n  + Minor corrections to spelling and punctuation.\n  + _valence_param.ref_id description: _valence_ref_id changed\n  to _valence_ref.id\n  + References to International Tables updated.\n\n  2005-04-22\n  Changes (NJA) 2005-04-22\n  + _cell.reciprocal_angle_alpha, beta and gamma: descriptions edited\n  so each appropriate to the particular data name.\n  + _cell.reciprocal_length_a, b and c: descriptions edited so each\n  appropriate to the particular data name.\n  + _struct_mon_nucl.chi1 and _chi2; descriptions edited from\n  `... sugar-base torsion angle chi...' to '... sugar-base torsion angle chi1'\n  and '... sugar-base torsion angle chi2'\n\n  2005-05-03\n  Changes (NJA) 2005-05-03\n  + several data items *_esd edited so that the description reads\n  'the standard uncertainly of *', not 'the standard uncertainty of *_esd'\n  + several DDL1 datanames in descriptions changed to DDL2 datanames\n\n  2005-05-10\n  Changes (NJA) 2005-05-10\n  + _citation.journal_id_CSD example changed from 070 to 0070\n  + Mursudov and Dodson (1997) references corrected\n  + References to Cruickshank DPI updated\n  + References to Luzzati (1952) corrected\n\n  2005-06-23\n  Changes (NJA) 2005-06-23\n  _publ_author.email added. Corrections for IT G Chapter 4.5 included.\n\n  2005-06-25 (BM)\n  ITEM_UNITS_LIST: cosmetic changes to definitions of some units\n  ITEM_UNITS_CONVERSION: multipliers in electrons per <unit> cubed terms fixed\n\n  2005-06-27 (BM)\n  Some minor editorial changes to ensure consistency with latest pdbx\n  dictionary version. Only significant change:\n  + in _citation.id the listing for _software.citation_id has\n    _item.mandatory_code changed to \"no\" to match the value in\n    save__software.citation_id and to match pdbx"],"_sub_category.id":["cartesian_coordinate","cartesian_coordinate_esd","fractional_coordinate","fractional_coordinate_esd","matrix","miller_index","cell_length","cell_length_esd","cell_angle","cell_angle_esd","mm_atom_site_auth_label","mm_atom_site_label","vector"],"_sub_category.description":["              The collection of x, y, and z components of a position specified\n               with reference to a Cartesian (orthogonal angstrom) coordinate\n               system.","              The collection of estimated standard deviations of the x, y, and\n               z components of a position specified with reference to a\n               Cartesian (orthogonal angstrom) coordinate system.","              The collection of x, y, and z components of a position specified\n               with reference to unit cell directions.","              The collection of estimated standard deviations of the x, y, and\n               z components of a position specified with reference to unit cell\n               directions.","              The collection of elements of a matrix.","              The collection of h, k, and l components of the Miller index of\n               a reflection.","              The collection of a, b, and c axis lengths of a unit cell.","              The collection of estimated standard deviations of the a, b, and\n               c axis lengths of a unit cell.","              The collection of alpha, beta, and gamma angles of a unit cell.","              The collection of estimated standard deviations of the alpha,\n               beta, and gamma angles of a unit cell.","              The collection of asym id, atom id, comp id and seq id\n               components of an author's alternative specification for\n               a macromolecular atom site.","              The collection of alt id, asym id, atom id, comp id and seq id\n               components of the label for a macromolecular atom site.","              The collection of elements of a vector."],"_category_group_list.id":["inclusive_group","atom_group","audit_group","cell_group","chemical_group","chem_comp_group","chem_link_group","citation_group","computing_group","compliance_group","database_group","diffrn_group","entity_group","entry_group","exptl_group","geom_group","iucr_group","pdb_group","phasing_group","refine_group","refln_group","struct_group","symmetry_group"],"_category_group_list.parent_id":[false,"inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group"],"_category_group_list.description":["              Categories that belong to the macromolecular dictionary.","              Categories that describe the properties of atoms.","              Categories that describe dictionary maintenance and\n               identification.","              Categories that describe the unit cell.","              Categories that describe chemical properties and nomenclature.","              Categories that describe components of chemical structure.","              Categories that describe links between components of\n               chemical structure.","              Categories that provide bibliographic references.","              Categories that describe the computational details of the\n               experiment.","              Categories that are included in this dictionary specifically to\n               comply with previous dictionaries.","              Categories that hold references to entries in databases that\n               contain related information.","              Categories that describe details of the diffraction experiment.","              Categories that describe chemical entities.","              Categories that pertain to the entire data block.","              Categories that hold details of the experimental conditions.","              Categories that hold details of molecular and crystal geometry.","              Categories that are used for manuscript submission and\n               internal processing by the staff of the International Union of\n               Crystallography.","              Categories that pertain to the file-format or data-processing\n               codes used by the Protein Data Bank.","              Categories that describe phasing.","              Categories that describe refinement.","              Categories that describe the details of reflection measurements.","              Categories that contain details about the crystallographic\n               structure.","              Categories that describe symmetry information."],"_item_type_list.code":["code","ucode","line","uline","text","int","float","name","idname","any","yyyy-mm-dd","uchar3","uchar1","symop","atcode"],"_item_type_list.primitive_code":["char","uchar","char","uchar","char","numb","numb","uchar","uchar","char","char","uchar","uchar","char","char"],"_item_type_list.construct":["[_,.;:\"&<>()/\\{}'`~!@#$%A-Za-z0-9*|+-]*","[_,.;:\"&<>()/\\{}'`~!@#$%A-Za-z0-9*|+-]*","[][ \\t_(),.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*","[][ \\t_(),.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*","[][ \\n\\t()_,.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*","-?[0-9]+","-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?","_[_A-Za-z0-9]+\\.[][_A-Za-z0-9%-]+","[_A-Za-z0-9]+",".*","[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]","[+]?[A-Za-z0-9][A-Za-z0-9][A-Za-z0-9]","[+]?[A-Za-z0-9]","([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?","[][ _(),.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*"],"_item_type_list.detail":["              code item types/single words ...","              code item types/single words  (case insensitive) ...","              char item types / multi-word items ...","              char item types / multi-word items (case insensitive)...","              text item types / multi-line text ...","              int item types are the subset of numbers that are the negative\n               or positive integers.","              float item types are the subset of numbers that are the floating\n               numbers.","              name item types take the form...","              idname item types take the form...","              A catch all for items that may take any form...","\n               Standard format for CIF dates.","\n               data item for 3 character codes","\n               data item for 1 character codes","              symop item types take the form n_klm, where n refers to the\n               symmetry operation that is applied to the coordinates in the\n               ATOM_SITE category identified by _atom_site_label.  It must\n               match a number given in _symmetry_equiv_pos_site_id.\n\n               k, l, and m refer to the translations that are subsequently\n               applied to the symmetry transformed coordinates to generate\n               the atom used.  These translations (x,y,z) are related to\n               (k,l,m) by\n                     k = 5 + x\n                     l = 5 + y\n                     m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided.","              Character data type for atom names  ..."],"_item_units_list.code":["centimetres","millimetres","nanometres","angstroms","picometres","femtometres","reciprocal_metres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_picometres","nanometres_squared","angstroms_squared","8pi2_angstroms_squared","picometres_squared","nanometres_cubed","angstroms_cubed","picometres_cubed","kilopascals","gigapascals","hours","minutes","seconds","microseconds","degrees","degrees_per_minute","celsius","kelvins","electrons","electrons_squared","electrons_per_nanometres_cubed","electrons_per_angstroms_cubed","electrons_per_picometres_cubed","kilowatts","milliamperes","kilovolts","megagrams_per_cubic_metre","pixels_per_millimetre","arbitrary"],"_item_units_list.detail":["centimetres (metres * 10^( -2))","millimetres (metres * 10^( -3))","nanometres  (metres * 10^( -9))","angstroms   (metres * 10^(-10))","picometres  (metres * 10^(-12))","femtometres (metres * 10^(-15))","reciprocal metres (metres^(-1))","reciprocal centimetres ((metres * 10^( -2))^(-1))","reciprocal millimetres ((metres * 10^( -3))^(-1))","reciprocal nanometres  ((metres * 10^( -9))^(-1))","reciprocal angstroms   ((metres * 10^(-10))^(-1))","reciprocal picometres  ((metres * 10^(-12))^(-1))","nanometres squared (metres * 10^( -9))^2","angstroms squared  (metres * 10^(-10))^2","8pi^2 * angstroms squared (metres * 10^(-10))^2","picometres squared (metres * 10^(-12))^2","nanometres cubed (metres * 10^( -9))^3","angstroms cubed  (metres * 10^(-10))^3","picometres cubed (metres * 10^(-12))^3","kilopascals","gigapascals","hours","minutes","seconds","microseconds","degrees (of arc)","degrees (of arc) per minute","degrees (of temperature) Celsius","degrees (of temperature) Kelvin","electrons","electrons squared"," electrons per nanometres cubed (electrons/(metres * 10^( -9))^(-3))"," electrons per angstroms cubed (electrons/(metres * 10^(-10))^(-3))"," electrons per picometres cubed (electrons/(metres * 10^(-12))^(-3))","kilowatts","milliamperes","kilovolts","megagrams per cubic metre","pixels per millimetre"," arbitrary system of units."],"_item_units_conversion.from_code":["centimetres","centimetres","centimetres","centimetres","centimetres","millimetres","millimetres","millimetres","millimetres","millimetres","nanometres","nanometres","nanometres","nanometres","nanometres","angstroms","angstroms","angstroms","angstroms","angstroms","picometres","picometres","picometres","picometres","picometres","femtometres","femtometres","femtometres","femtometres","femtometres","reciprocal_centimetres","reciprocal_centimetres","reciprocal_centimetres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_millimetres","reciprocal_millimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_nanometres","reciprocal_nanometres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_angstroms","reciprocal_angstroms","reciprocal_angstroms","reciprocal_picometres","reciprocal_picometres","reciprocal_picometres","reciprocal_picometres","nanometres_squared","nanometres_squared","angstroms_squared","angstroms_squared","angstroms_squared","picometres_squared","picometres_squared","nanometres_cubed","nanometres_cubed","angstroms_cubed","angstroms_cubed","picometres_cubed","picometres_cubed","kilopascals","gigapascals","hours","hours","hours","minutes","minutes","minutes","seconds","seconds","seconds","microseconds","microseconds","microseconds","celsius","kelvins","electrons_per_nanometres_cubed","electrons_per_nanometres_cubed","electrons_per_angstroms_cubed","electrons_per_angstroms_cubed","electrons_per_picometres_cubed","electrons_per_picometres_cubed"],"_item_units_conversion.to_code":["millimetres","nanometres","angstroms","picometres","femtometres","centimetres","nanometres","angstroms","picometres","femtometres","centimetres","millimetres","angstroms","picometres","femtometres","centimetres","millimetres","nanometres","picometres","femtometres","centimetres","millimetres","nanometres","angstroms","femtometres","centimetres","millimetres","nanometres","angstroms","picometres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_picometres","reciprocal_centimetres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_picometres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_angstroms","reciprocal_picometres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_picometres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_angstroms","angstroms_squared","picometres_squared","nanometres_squared","picometres_squared","8pi2_angstroms_squared","nanometres_squared","angstroms_squared","angstroms_cubed","picometres_cubed","nanometres_cubed","picometres_cubed","nanometres_cubed","angstroms_cubed","gigapascals","kilopascals","minutes","seconds","microseconds","hours","seconds","microseconds","hours","minutes","microseconds","hours","minutes","seconds","kelvins","celsius","electrons_per_angstroms_cubed","electrons_per_picometres_cubed","electrons_per_nanometres_cubed","electrons_per_picometres_cubed","electrons_per_nanometres_cubed","electrons_per_angstroms_cubed"],"_item_units_conversion.operator":["*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","/","*","*","/","/","*","/","/","/","-","+","*","*","*","*","*","*"],"_item_units_conversion.factor":["1.0E+01","1.0E+07","1.0E+08","1.0E+10","1.0E+13","1.0E-01","1.0E+06","1.0E+07","1.0E+09","1.0E+12","1.0E-07","1.0E-06","1.0E+01","1.0E+03","1.0E+06","1.0E-08","1.0E-07","1.0E-01","1.0E+02","1.0E+05","1.0E-10","1.0E-09","1.0E-03","1.0E-02","1.0E+03","1.0E-13","1.0E-12","1.0E-06","1.0E-05","1.0E-03","1.0E-01","1.0E-07","1.0E-08","1.0E-10","1.0E+01","1.0E-06","1.0E-07","1.0E-09","1.0E+07","1.0E+06","1.0E-01","1.0E-03","1.0E+08","1.0E+07","1.0E+01","1.0E-02","1.0E+10","1.0E+09","1.0E+03","1.0E+01","1.0E+02","1.0E+06","1.0E-02","1.0E+04","78.9568","1.0E-06","1.0E-04","1.0E+03","1.0E+09","1.0E-03","1.0E+06","1.0E-09","1.0E-06","1.0E-06","1.0E+06","6.0E+01","3.6E+03","3.6E+09","6.0E+01","6.0E+01","6.0E+07","3.6E+03","6.0E+01","1.0E+06","3.6E+09","6.0E+07","1.0E+06","273.0","273.0","1.0E+03","1.0E+09","1.0E-03","1.0E+06","1.0E-09","1.0E-06"],"Frames":{"atom_site":{"_category.description":["              Data items in the ATOM_SITE category record details about\n               the atom sites in a macromolecular crystal structure, such as\n               the positional coordinates, atomic displacement parameters,\n               magnetic moments and directions.\n\n               The data items for describing anisotropic atomic\n               displacement factors are only used if the corresponding items\n               are not given in the ATOM_SITE_ANISOTROP category."],"_category.id":["atom_site"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_site.id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _atom_site.group_PDB\n    _atom_site.type_symbol\n    _atom_site.label_atom_id\n    _atom_site.label_comp_id\n    _atom_site.label_asym_id\n    _atom_site.label_seq_id\n    _atom_site.label_alt_id\n    _atom_site.Cartn_x\n    _atom_site.Cartn_y\n    _atom_site.Cartn_z\n    _atom_site.occupancy\n    _atom_site.B_iso_or_equiv\n    _atom_site.footnote_id\n    _atom_site.auth_seq_id\n    _atom_site.id\n    ATOM N  N   VAL  A  11  .  25.369  30.691  11.795  1.00  17.93  .  11   1\n    ATOM C  CA  VAL  A  11  .  25.970  31.965  12.332  1.00  17.75  .  11   2\n    ATOM C  C   VAL  A  11  .  25.569  32.010  13.808  1.00  17.83  .  11   3\n    ATOM O  O   VAL  A  11  .  24.735  31.190  14.167  1.00  17.53  .  11   4\n    ATOM C  CB  VAL  A  11  .  25.379  33.146  11.540  1.00  17.66  .  11   5\n    ATOM C  CG1 VAL  A  11  .  25.584  33.034  10.030  1.00  18.86  .  11   6\n    ATOM C  CG2 VAL  A  11  .  23.933  33.309  11.872  1.00  17.12  .  11   7\n    ATOM N  N   THR  A  12  .  26.095  32.930  14.590  1.00  18.97  4  12   8\n    ATOM C  CA  THR  A  12  .  25.734  32.995  16.032  1.00  19.80  4  12   9\n    ATOM C  C   THR  A  12  .  24.695  34.106  16.113  1.00  20.92  4  12  10\n    ATOM O  O   THR  A  12  .  24.869  35.118  15.421  1.00  21.84  4  12  11\n    ATOM C  CB  THR  A  12  .  26.911  33.346  17.018  1.00  20.51  4  12  12\n    ATOM O  OG1 THR  A  12  3  27.946  33.921  16.183  0.50  20.29  4  12  13\n    ATOM O  OG1 THR  A  12  4  27.769  32.142  17.103  0.50  20.59  4  12  14\n    ATOM C  CG2 THR  A  12  3  27.418  32.181  17.878  0.50  20.47  4  12  15\n    ATOM C  CG2 THR  A  12  4  26.489  33.778  18.426  0.50  20.00  4  12  16\n    ATOM N  N   ILE  A  13  .  23.664  33.855  16.884  1.00  22.08  .  13  17\n    ATOM C  CA  ILE  A  13  .  22.623  34.850  17.093  1.00  23.44  .  13  18\n    ATOM C  C   ILE  A  13  .  22.657  35.113  18.610  1.00  25.77  .  13  19\n    ATOM O  O   ILE  A  13  .  23.123  34.250  19.406  1.00  26.28  .  13  20\n    ATOM C  CB  ILE  A  13  .  21.236  34.463  16.492  1.00  22.67  .  13  21\n    ATOM C  CG1 ILE  A  13  .  20.478  33.469  17.371  1.00  22.14  .  13  22\n    ATOM C  CG2 ILE  A  13  .  21.357  33.986  15.016  1.00  21.75  .  13  23\n    # - - - - data truncated for brevity - - - -\n    HETATM C C1 APS  C   .  1   4.171  29.012   7.116  0.58  17.27  1 300  101\n    HETATM C C2 APS  C   .  1   4.949  27.758   6.793  0.58  16.95  1 300  102\n    HETATM O O3 APS  C   .  1   4.800  26.678   7.393  0.58  16.85  1 300  103\n    HETATM N N4 APS  C   .  1   5.930  27.841   5.869  0.58  16.43  1 300  104\n    # - - - - data truncated for brevity - - - -"]},"_atom_site.aniso_b[1][1]":{"_item_description.description":["              The [1][1] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[1][1]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][1]_esd","_atom_site.aniso_U[1][1]","_atom_site_anisotrop.U[1][1]","_atom_site.aniso_U[1][1]","_atom_site_anisotrop.B[1][1]","_atom_site_anisotrop.U[1][1]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[1][1]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[1][1]."],"_item.name":["_atom_site.aniso_B[1][1]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][1]","_atom_site.aniso_U[1][1]_esd","_atom_site_anisotrop.U[1][1]_esd","_atom_site.aniso_U[1][1]_esd","_atom_site_anisotrop.B[1][1]_esd","_atom_site_anisotrop.U[1][1]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[1][2]":{"_item_description.description":["              The [1][2] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[1][2]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][2]_esd","_atom_site.aniso_U[1][2]","_atom_site_anisotrop.U[1][2]","_atom_site.aniso_U[1][2]","_atom_site_anisotrop.B[1][2]","_atom_site_anisotrop.U[1][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[1][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[1][2]."],"_item.name":["_atom_site.aniso_B[1][2]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][2]","_atom_site.aniso_U[1][2]_esd","_atom_site_anisotrop.U[1][2]_esd","_atom_site.aniso_U[1][2]_esd","_atom_site_anisotrop.B[1][2]_esd","_atom_site_anisotrop.U[1][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[1][3]":{"_item_description.description":["              The [1][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[1][3]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][3]_esd","_atom_site.aniso_U[1][3]","_atom_site_anisotrop.U[1][3]","_atom_site.aniso_U[1][3]","_atom_site_anisotrop.B[1][3]","_atom_site_anisotrop.U[1][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[1][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[1][3]."],"_item.name":["_atom_site.aniso_B[1][3]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][3]","_atom_site.aniso_U[1][3]_esd","_atom_site_anisotrop.U[1][3]_esd","_atom_site.aniso_U[1][3]_esd","_atom_site_anisotrop.B[1][3]_esd","_atom_site_anisotrop.U[1][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[2][2]":{"_item_description.description":["              The [2][2] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[2][2]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[2][2]_esd","_atom_site.aniso_U[2][2]","_atom_site_anisotrop.U[2][2]","_atom_site.aniso_U[2][2]","_atom_site_anisotrop.B[2][2]","_atom_site_anisotrop.U[2][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[2][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[2][2]."],"_item.name":["_atom_site.aniso_B[2][2]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[2][2]","_atom_site.aniso_U[2][2]_esd","_atom_site_anisotrop.U[2][2]_esd","_atom_site.aniso_U[2][2]_esd","_atom_site_anisotrop.B[2][2]_esd","_atom_site_anisotrop.U[2][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[2][3]":{"_item_description.description":["              The [2][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[2][3]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[2][3]_esd","_atom_site.aniso_U[2][3]","_atom_site_anisotrop.U[2][3]","_atom_site.aniso_U[2][3]","_atom_site_anisotrop.B[2][3]","_atom_site_anisotrop.U[2][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[2][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[2][3]."],"_item.name":["_atom_site.aniso_B[2][3]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[2][3]","_atom_site.aniso_U[2][3]_esd","_atom_site_anisotrop.U[2][3]_esd","_atom_site.aniso_U[2][3]_esd","_atom_site_anisotrop.B[2][3]_esd","_atom_site_anisotrop.U[2][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[3][3]":{"_item_description.description":["              The [3][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[3][3]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[3][3]_esd","_atom_site.aniso_U[3][3]","_atom_site_anisotrop.U[3][3]","_atom_site.aniso_U[3][3]","_atom_site_anisotrop.B[3][3]","_atom_site_anisotrop.U[3][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[3][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[3][3]."],"_item.name":["_atom_site.aniso_B[3][3]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[3][3]","_atom_site.aniso_U[3][3]_esd","_atom_site_anisotrop.U[3][3]_esd","_atom_site.aniso_U[3][3]_esd","_atom_site_anisotrop.B[3][3]_esd","_atom_site_anisotrop.U[3][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_ratio":{"_item_description.description":["              Ratio of the maximum to minimum principal axes of\n               displacement (thermal) ellipsoids."],"_item.name":["_atom_site.aniso_ratio"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.ratio"],"_item_related.function_code":["alternate_exclusive"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"_atom_site.aniso_u[1][1]":{"_item_description.description":["              The [1][1] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site.aniso_U[1][1]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][1]_esd","_atom_site.aniso_B[1][1]","_atom_site_anisotrop.B[1][1]","_atom_site.aniso_B[1][1]","_atom_site_anisotrop.B[1][1]","_atom_site_anisotrop.U[1][1]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[1][1]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_U[1][1]."],"_item.name":["_atom_site.aniso_U[1][1]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][1]","_atom_site.aniso_B[1][1]_esd","_atom_site_anisotrop.B[1][1]_esd","_atom_site.aniso_B[1][1]_esd","_atom_site_anisotrop.B[1][1]_esd","_atom_site_anisotrop.U[1][1]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[1][2]":{"_item_description.description":["              The [1][2] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site.aniso_U[1][2]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][2]_esd","_atom_site.aniso_B[1][2]","_atom_site_anisotrop.B[1][2]","_atom_site.aniso_B[1][2]","_atom_site_anisotrop.B[1][2]","_atom_site_anisotrop.U[1][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[1][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_U[1][2]."],"_item.name":["_atom_site.aniso_U[1][2]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][2]","_atom_site.aniso_B[1][2]_esd","_atom_site_anisotrop.B[1][2]_esd","_atom_site.aniso_B[1][2]_esd","_atom_site_anisotrop.B[1][2]_esd","_atom_site_anisotrop.U[1][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[1][3]":{"_item_description.description":["              The [1][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site.aniso_U[1][3]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][3]_esd","_atom_site.aniso_B[1][3]","_atom_site_anisotrop.B[1][3]","_atom_site.aniso_B[1][3]","_atom_site_anisotrop.B[1][3]","_atom_site_anisotrop.U[1][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[1][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_U[1][3]."],"_item.name":["_atom_site.aniso_U[1][3]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][3]","_atom_site.aniso_B[1][3]_esd","_atom_site_anisotrop.B[1][3]_esd","_atom_site.aniso_B[1][3]_esd","_atom_site_anisotrop.B[1][3]_esd","_atom_site_anisotrop.U[1][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[2][2]":{"_item_description.description":["              The [2][2] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site.aniso_U[2][2]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[2][2]_esd","_atom_site.aniso_B[2][2]","_atom_site_anisotrop.B[2][2]","_atom_site.aniso_B[2][2]","_atom_site_anisotrop.B[2][2]","_atom_site_anisotrop.U[2][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[2][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_U[2][2]."],"_item.name":["_atom_site.aniso_U[2][2]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[2][2]","_atom_site.aniso_B[2][2]_esd","_atom_site_anisotrop.B[2][2]_esd","_atom_site.aniso_B[2][2]_esd","_atom_site_anisotrop.B[2][2]_esd","_atom_site_anisotrop.U[2][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[2][3]":{"_item_description.description":["              The [2][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. 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             An alternative identifier for _atom_site.label_seq_id that\n               may be provided by an author in order to match the identification\n               used in the publication that describes the structure.\n\n               Note that this is not necessarily a number, that the values do\n               not have to be positive, and that the value does not have to\n               correspond to the value of _atom_site.label_seq_id. The value\n               of _atom_site.label_seq_id is required to be a sequential list\n               of positive integers.\n\n               The author may assign values to _atom_site.auth_seq_id in any\n               desired way. For instance, the values may be used to relate\n               this structure to a numbering scheme in a homologous structure,\n               including sequence gaps or insertion codes. Alternatively, a\n               scheme may be used for a truncated polymer that maintains the\n               numbering scheme of the full length polymer. In all cases, the\n               scheme used here must match the scheme used in the publication\n               that describes the structure."],"_item.name":["_atom_site.auth_seq_id","_geom_angle.atom_site_auth_seq_id_1","_geom_angle.atom_site_auth_seq_id_2","_geom_angle.atom_site_auth_seq_id_3","_geom_bond.atom_site_auth_seq_id_1","_geom_bond.atom_site_auth_seq_id_2","_geom_contact.atom_site_auth_seq_id_1","_geom_contact.atom_site_auth_seq_id_2","_geom_hbond.atom_site_auth_seq_id_A","_geom_hbond.atom_site_auth_seq_id_D","_geom_hbond.atom_site_auth_seq_id_H","_geom_torsion.atom_site_auth_seq_id_1","_geom_torsion.atom_site_auth_seq_id_2","_geom_torsion.atom_site_auth_seq_id_3","_geom_torsion.atom_site_auth_seq_id_4","_struct_conf.beg_auth_seq_id","_struct_conf.end_auth_seq_id","_struct_conn.ptnr1_auth_seq_id","_struct_conn.ptnr2_auth_seq_id","_struct_mon_nucl.auth_seq_id","_struct_mon_prot.auth_seq_id","_struct_mon_prot_cis.auth_seq_id","_struct_ncs_dom_lim.beg_auth_seq_id","_struct_ncs_dom_lim.end_auth_seq_id","_struct_sheet_hbond.range_1_beg_auth_seq_id","_struct_sheet_hbond.range_1_end_auth_seq_id","_struct_sheet_hbond.range_2_beg_auth_seq_id","_struct_sheet_hbond.range_2_end_auth_seq_id","_struct_sheet_range.beg_auth_seq_id","_struct_sheet_range.end_auth_seq_id","_struct_site_gen.auth_seq_id"],"_item.category_id":["atom_site","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_conf","struct_conf","struct_conn","struct_conn","struct_mon_nucl","struct_mon_prot","struct_mon_prot_cis","struct_ncs_dom_lim","struct_ncs_dom_lim","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_range","struct_sheet_range","struct_site_gen"],"_item.mandatory_code":["no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no"],"_item_linked.child_name":["_geom_angle.atom_site_auth_seq_id_1","_geom_angle.atom_site_auth_seq_id_2","_geom_angle.atom_site_auth_seq_id_3","_geom_bond.atom_site_auth_seq_id_1","_geom_bond.atom_site_auth_seq_id_2","_geom_contact.atom_site_auth_seq_id_1","_geom_contact.atom_site_auth_seq_id_2","_geom_hbond.atom_site_auth_seq_id_A","_geom_hbond.atom_site_auth_seq_id_D","_geom_hbond.atom_site_auth_seq_id_H","_geom_torsion.atom_site_auth_seq_id_1","_geom_torsion.atom_site_auth_seq_id_2","_geom_torsion.atom_site_auth_seq_id_3","_geom_torsion.atom_site_auth_seq_id_4","_struct_conf.beg_auth_seq_id","_struct_conf.end_auth_seq_id","_struct_conn.ptnr1_auth_seq_id","_struct_conn.ptnr2_auth_seq_id","_struct_mon_nucl.auth_seq_id","_struct_mon_prot.auth_seq_id","_struct_mon_prot_cis.auth_seq_id","_struct_ncs_dom_lim.beg_auth_seq_id","_struct_ncs_dom_lim.end_auth_seq_id","_struct_sheet_hbond.range_1_beg_auth_seq_id","_struct_sheet_hbond.range_1_end_auth_seq_id","_struct_sheet_hbond.range_2_beg_auth_seq_id","_struct_sheet_hbond.range_2_end_auth_seq_id","_struct_sheet_range.beg_auth_seq_id","_struct_sheet_range.end_auth_seq_id","_struct_site_gen.auth_seq_id"],"_item_linked.parent_name":["_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id","_atom_site.auth_seq_id"],"_item_sub_category.id":["mm_atom_site_auth_label"],"_item_type.code":["code"]},"_atom_site.b_equiv_geom_mean":{"_item_description.description":["              Equivalent isotropic atomic displacement parameter, B~eq~,\n               in angstroms squared, calculated as the geometric mean of\n               the anisotropic atomic displacement parameters.\n\n               B~eq~ = (B~i~ B~j~ B~k~)^1/3^\n\n               B~n~ = the principal components of the orthogonalized B^ij^\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.B_equiv_geom_mean"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_B_equiv_geom_mean"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_atom_site.B_equiv_geom_mean_esd","_atom_site.U_equiv_geom_mean"],"_item_related.function_code":["associated_esd","conversion_constant"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.b_equiv_geom_mean_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.B_equiv_geom_mean."],"_item.name":["_atom_site.B_equiv_geom_mean_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.B_equiv_geom_mean","_atom_site.U_equiv_geom_mean"],"_item_related.function_code":["associated_value","conversion_constant"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.b_iso_or_equiv":{"_item_description.description":["              Isotropic atomic displacement parameter, or equivalent isotropic\n               atomic displacement parameter, B~eq~, calculated from the\n               anisotropic displacement parameters.\n\n               B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)]\n\n               A     = the real space cell lengths\n               a*    = the reciprocal space cell lengths\n               B^ij^ = 8 pi^2^ U^ij^\n\n               Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.B_iso_or_equiv"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_B_iso_or_equiv"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site.B_iso_or_equiv_esd","_atom_site.U_iso_or_equiv"],"_item_related.function_code":["associated_esd","conversion_constant"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.b_iso_or_equiv_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.B_iso_or_equiv."],"_item.name":["_atom_site.B_iso_or_equiv_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.B_iso_or_equiv","_atom_site.U_iso_or_equiv_esd"],"_item_related.function_code":["associated_value","conversion_constant"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.calc_attached_atom":{"_item_description.description":["              The _atom_site.id of the atom site to which the\n               'geometry-calculated' atom site is attached."],"_item.name":["_atom_site.calc_attached_atom"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_calc_attached_atom"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"]},"_atom_site.calc_flag":{"_item_description.description":["              A standard code to signal whether the site coordinates have been\n               determined from the intensities or calculated from the geometry\n               of surrounding sites, or have been assigned dummy values. The\n               abbreviation 'c' may be used in place of 'calc'."],"_item.name":["_atom_site.calc_flag"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_calc_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["d","calc","c","dum"],"_item_enumeration.detail":["determined from experimental measurements","calculated from molecular geometry","abbreviation for \"calc\"","dummy site with meaningless coordinates"]},"_atom_site.cartn_x":{"_item_description.description":["              The x atom-site coordinate in angstroms specified according to\n               a set of orthogonal Cartesian axes related to the cell axes as\n               specified by the description given in\n               _atom_sites.Cartn_transform_axes."],"_item.name":["_atom_site.Cartn_x"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_Cartn_x"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.Cartn_y","_atom_site.Cartn_z"],"_item_related.related_name":["_atom_site.Cartn_x_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_atom_site.cartn_x_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.Cartn_x."],"_item.name":["_atom_site.Cartn_x_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.Cartn_y_esd","_atom_site.Cartn_z_esd"],"_item_related.related_name":["_atom_site.Cartn_x"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_atom_site.cartn_y":{"_item_description.description":["              The y atom-site coordinate in angstroms specified according to\n               a set of orthogonal Cartesian axes related to the cell axes as\n               specified by the description given in\n               _atom_sites.Cartn_transform_axes."],"_item.name":["_atom_site.Cartn_y"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_Cartn_y"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.Cartn_x","_atom_site.Cartn_z"],"_item_related.related_name":["_atom_site.Cartn_y_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_atom_site.cartn_y_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.Cartn_y."],"_item.name":["_atom_site.Cartn_y_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.Cartn_x_esd","_atom_site.Cartn_z_esd"],"_item_related.related_name":["_atom_site.Cartn_y"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_atom_site.cartn_z":{"_item_description.description":["              The z atom-site coordinate in angstroms specified according to\n               a set of orthogonal Cartesian axes related to the cell axes as\n               specified by the description given in\n               _atom_sites.Cartn_transform_axes."],"_item.name":["_atom_site.Cartn_z"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_Cartn_z"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.Cartn_x","_atom_site.Cartn_y"],"_item_related.related_name":["_atom_site.Cartn_z_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_atom_site.cartn_z_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.Cartn_z."],"_item.name":["_atom_site.Cartn_z_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.Cartn_x_esd","_atom_site.Cartn_y_esd"],"_item_related.related_name":["_atom_site.Cartn_z"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_atom_site.chemical_conn_number":{"_item_description.description":["              This data item is a pointer to _chemical_conn_atom.number in the\n               CHEMICAL_CONN_ATOM category."],"_item.name":["_atom_site.chemical_conn_number"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_chemical_conn_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_atom_site.constraints":{"_item_description.description":["              A description of the constraints applied to parameters at this\n               site during refinement. See also _atom_site.refinement_flags\n               and _refine.ls_number_constraints."],"_item.name":["_atom_site.constraints"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_constraints"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["pop=1.0-pop(Zn3)"]},"_atom_site.details":{"_item_description.description":["              A description of special aspects of this site. See also\n               _atom_site.refinement_flags."],"_item.name":["_atom_site.details"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Ag/Si disordered"]},"_atom_site.disorder_assembly":{"_item_description.description":["              A code which identifies a cluster of atoms that show long-range\n               positional disorder but are locally ordered. Within each such\n               cluster of atoms, _atom_site.disorder_group is used to identify\n               the sites that are simultaneously occupied. This field is only\n               needed if there is more than one cluster of disordered atoms\n               showing independent local order.\n\n               *** This data item would not in general be used in a\n               macromolecular data block. ***"],"_item.name":["_atom_site.disorder_assembly"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_disorder_assembly"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"]},"_atom_site.disorder_group":{"_item_description.description":["              A code which identifies a group of positionally disordered atom\n               sites that are locally simultaneously occupied. Atoms that are\n               positionally disordered over two or more sites (e.g. the hydrogen\n               atoms of a methyl group that exists in two orientations) can\n               be assigned to two or more groups. Sites belonging to the same\n               group are simultaneously occupied, but those belonging to\n               different groups are not. A minus prefix (e.g. '-1') is used to\n               indicate sites disordered about a special position.\n\n               *** This data item would not in general be used in a\n               macromolecular data block. ***"],"_item.name":["_atom_site.disorder_group"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_disorder_group"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":[false],"_item_type.code":["code"]},"_atom_site.footnote_id":{"_item_description.description":["              The value of _atom_site.footnote_id must match an ID\n               specified by _atom_sites_footnote.id in the\n               ATOM_SITES_FOOTNOTE list."],"_item.name":["_atom_site.footnote_id"],"_item.mandatory_code":["no"]},"_atom_site.fract_x":{"_item_description.description":["              The x coordinate of the atom-site position specified as a\n               fraction of _cell.length_a."],"_item.name":["_atom_site.fract_x"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_fract_x"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.fract_y","_atom_site.fract_z"],"_item_related.related_name":["_atom_site.fract_x_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_atom_site.fract_x_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.fract_x."],"_item.name":["_atom_site.fract_x_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.fract_y_esd","_atom_site.fract_z_esd"],"_item_related.related_name":["_atom_site.fract_x"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_atom_site.fract_y":{"_item_description.description":["              The y coordinate of the atom-site position specified as a\n               fraction of _cell.length_b."],"_item.name":["_atom_site.fract_y"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_fract_y"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.fract_x","_atom_site.fract_z"],"_item_related.related_name":["_atom_site.fract_y_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_atom_site.fract_y_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.fract_y."],"_item.name":["_atom_site.fract_y_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.fract_x_esd","_atom_site.fract_z_esd"],"_item_related.related_name":["_atom_site.fract_y"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_atom_site.fract_z":{"_item_description.description":["              The z coordinate of the atom-site position specified as a\n               fraction of _cell.length_c."],"_item.name":["_atom_site.fract_z"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_fract_z"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.fract_x","_atom_site.fract_y"],"_item_related.related_name":["_atom_site.fract_z_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_atom_site.fract_z_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.fract_z."],"_item.name":["_atom_site.fract_z_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.fract_x_esd","_atom_site.fract_y_esd"],"_item_related.related_name":["_atom_site.fract_z"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_atom_site.group_pdb":{"_item_description.description":["              The group of atoms to which the atom site belongs. This data\n               item is provided for compatibility with the original Protein\n               Data Bank format, and only for that purpose."],"_item.name":["_atom_site.group_PDB"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_enumeration.value":["ATOM","HETATM"]},"_atom_site.id":{"_item_description.description":["              The value of _atom_site.id must uniquely identify a record in the\n               ATOM_SITE list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier.\n\n               This data item was introduced to provide compatibility between\n               small-molecule and macromolecular CIFs. In a small-molecule\n               CIF, _atom_site_label is the identifier for the atom. In a\n               macromolecular CIF, the atom identifier is the aggregate of\n               _atom_site.label_alt_id, _atom_site.label_asym_id,\n               _atom_site.label_atom_id, _atom_site.label_comp_id and\n               _atom_site.label_seq_id. For the two types of files to be\n               compatible, a formal identifier for the category had to be\n               introduced that was independent of the different modes of\n               identifying the atoms. For compatibility with older CIFs,\n               _atom_site_label is aliased to _atom_site.id."],"_item.name":["_atom_site.id","_atom_site_anisotrop.id","_geom_angle.atom_site_id_1","_geom_angle.atom_site_id_2","_geom_angle.atom_site_id_3","_geom_bond.atom_site_id_1","_geom_bond.atom_site_id_2","_geom_contact.atom_site_id_1","_geom_contact.atom_site_id_2","_geom_hbond.atom_site_id_A","_geom_hbond.atom_site_id_D","_geom_hbond.atom_site_id_H","_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_3","_geom_torsion.atom_site_id_4"],"_item.category_id":["atom_site","atom_site_anisotrop","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_aliases.alias_name":["_atom_site_label"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_atom_site_anisotrop.id","_geom_angle.atom_site_id_1","_geom_angle.atom_site_id_2","_geom_angle.atom_site_id_3","_geom_bond.atom_site_id_1","_geom_bond.atom_site_id_2","_geom_contact.atom_site_id_1","_geom_contact.atom_site_id_2","_geom_hbond.atom_site_id_A","_geom_hbond.atom_site_id_D","_geom_hbond.atom_site_id_H","_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_3","_geom_torsion.atom_site_id_4"],"_item_linked.parent_name":["_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id"],"_item_type.code":["code"],"_item_examples.case":["5","C12","Ca3g28","Fe3+17","H*251","boron2a","C_a_phe_83_a_0","Zn_Zn_301_A_0"]},"_atom_site.label_alt_id":{"_item_description.description":["              A component of the identifier for this atom site.\n               For further details, see the definition of the ATOM_SITE_ALT\n               category.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_atom_site.label_alt_id"],"_item.mandatory_code":["yes"],"_item_sub_category.id":["mm_atom_site_label"]},"_atom_site.label_asym_id":{"_item_description.description":["              A component of the identifier for this atom site.\n               For further details, see the definition of the STRUCT_ASYM\n               category.\n\n               This data item is a pointer to _struct_asym.id in the\n               STRUCT_ASYM category."],"_item.name":["_atom_site.label_asym_id"],"_item.mandatory_code":["yes"],"_item_sub_category.id":["mm_atom_site_label"]},"_atom_site.label_atom_id":{"_item_description.description":["              A component of the identifier for this atom site.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_atom_site.label_atom_id"],"_item.mandatory_code":["yes"],"_item_sub_category.id":["mm_atom_site_label"]},"_atom_site.label_comp_id":{"_item_description.description":["              A component of the identifier for this atom site.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_atom_site.label_comp_id"],"_item.mandatory_code":["yes"],"_item_sub_category.id":["mm_atom_site_label"]},"_atom_site.label_entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_atom_site.label_entity_id"],"_item.mandatory_code":["yes"]},"_atom_site.label_seq_id":{"_item_description.description":["              This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_atom_site.label_seq_id"],"_item.mandatory_code":["yes"]},"_atom_site.occupancy":{"_item_description.description":["              The fraction of the atom type present at this site.\n               The sum of the occupancies of all the atom types at this site\n               may not significantly exceed 1.0 unless it is a dummy site."],"_item.name":["_atom_site.occupancy"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_occupancy"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1.0"],"_item_related.related_name":["_atom_site.occupancy_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_atom_site.occupancy_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.occupancy."],"_item.name":["_atom_site.occupancy_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.occupancy"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_atom_site.restraints":{"_item_description.description":["              A description of restraints applied to specific parameters at\n               this site during refinement. See also _atom_site.refinement_flags\n               and _refine.ls_number_restraints."],"_item.name":["_atom_site.restraints"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_restraints"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["restrained to planar ring"]},"_atom_site.symmetry_multiplicity":{"_item_description.description":["              The multiplicity of a site due to the space-group symmetry as is\n               given in International Tables for Crystallography Vol. A (2002)."],"_item.name":["_atom_site.symmetry_multiplicity"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_symmetry_multiplicity"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["192","192","1"],"_item_range.minimum":["192","1","1"],"_item_type.code":["int"]},"_atom_site.thermal_displace_type":{"_item_description.description":["              A standard code used to describe the type of atomic displacement\n               parameters used for the site."],"_item.name":["_atom_site.thermal_displace_type"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_thermal_displace_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["Uani","Uiso","Uovl","Umpe","Bani","Biso","Bovl"],"_item_enumeration.detail":["anisotropic Uij","isotropic U","overall U","multipole expansion U","anisotropic Bij","isotropic B","overall B"]},"_atom_site.type_symbol":{"_item_description.description":["              This data item is a pointer to _atom_type.symbol in the\n               ATOM_TYPE category."],"_item.name":["_atom_site.type_symbol"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_atom_site_type_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_atom_site.u_equiv_geom_mean":{"_item_description.description":["              Equivalent isotropic atomic displacement parameter, U~eq~,\n               in angstroms squared, calculated as the geometric mean of\n               the anisotropic atomic displacement parameters.\n\n               U~eq~ = (U~i~ U~j~ U~k~)^1/3^\n\n               U~n~ = the principal components of the orthogonalized U^ij^"],"_item.name":["_atom_site.U_equiv_geom_mean"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_U_equiv_geom_mean"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["10.0","10.0","0.0"],"_item_range.minimum":["10.0","0.0","0.0"],"_item_related.related_name":["_atom_site.U_equiv_geom_mean_esd","_atom_site.B_equiv_geom_mean"],"_item_related.function_code":["associated_esd","conversion_constant"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.u_equiv_geom_mean_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.U_equiv_geom_mean."],"_item.name":["_atom_site.U_equiv_geom_mean_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.U_equiv_geom_mean","_atom_site.B_equiv_geom_mean"],"_item_related.function_code":["associated_value","conversion_constant"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.u_iso_or_equiv":{"_item_description.description":["              Isotropic atomic displacement parameter, or equivalent isotropic\n               atomic  displacement parameter, U~eq~, calculated from\n               anisotropic atomic displacement  parameters.\n\n               U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)]\n\n               A  = the real space cell lengths\n               a* = the reciprocal space cell lengths\n\n               Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776."],"_item.name":["_atom_site.U_iso_or_equiv"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_U_iso_or_equiv"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["10.0","10.0","0.0"],"_item_range.minimum":["10.0","0.0","0.0"],"_item_related.related_name":["_atom_site.U_iso_or_equiv_esd","_atom_site.B_iso_or_equiv"],"_item_related.function_code":["associated_esd","conversion_constant"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.u_iso_or_equiv_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.U_iso_or_equiv."],"_item.name":["_atom_site.U_iso_or_equiv_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.U_iso_or_equiv","_atom_site.B_iso_or_equiv_esd"],"_item_related.function_code":["associated_value","conversion_constant"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.wyckoff_symbol":{"_item_description.description":["              The Wyckoff symbol (letter) as listed in the space-group tables\n               of International Tables for Crystallography, Vol. A (2002)."],"_item.name":["_atom_site.Wyckoff_symbol"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_Wyckoff_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"atom_site_anisotrop":{"_category.description":["              Data items in the ATOM_SITE_ANISOTROP category record details\n               about anisotropic displacement parameters.\n               If the ATOM_SITE_ANISOTROP category is used for storing these\n               data, the corresponding ATOM_SITE data items are not used."],"_category.id":["atom_site_anisotrop"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_site_anisotrop.id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson &\n                Kim [Acta Cryst. (1985), B41, 255-262]."],"_category_examples.case":["\n    loop_\n    _atom_site_anisotrop.id\n    _atom_site_anisotrop.type_symbol\n    _atom_site_anisotrop.U[1][1]\n    _atom_site_anisotrop.U[1][2]\n    _atom_site_anisotrop.U[1][3]\n    _atom_site_anisotrop.U[2][2]\n    _atom_site_anisotrop.U[2][3]\n    _atom_site_anisotrop.U[3][3]\n     1  O   8642   4866   7299   -342   -258  -1427\n     2  C   5174   4871   6243  -1885  -2051  -1377\n     3  C   6202   5020   4395  -1130   -556   -632\n     4  O   4224   4700   5046   1105   -161    345\n     5  C   8684   4688   4171  -1850   -433   -292\n     6  O  11226   5255   3532   -341   2685   1328\n     7  C  10214   2428   5614  -2610  -1940    902\n     8  C   4590   3488   5827    751   -770    986\n     9  N   5014   4434   3447    -17  -1593    539\n    # ----   abbreviated  ----"]},"_atom_site_anisotrop.b[1][1]":{"_item_description.description":["              The [1][1] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[1][1]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[1][1]_esd","_atom_site.aniso_U[1][1]","_atom_site_anisotrop.U[1][1]","_atom_site.aniso_B[1][1]","_atom_site.aniso_U[1][1]","_atom_site_anisotrop.U[1][1]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[1][1]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[1][1]."],"_item.name":["_atom_site_anisotrop.B[1][1]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[1][1]","_atom_site.aniso_U[1][1]_esd","_atom_site_anisotrop.U[1][1]_esd","_atom_site.aniso_B[1][1]_esd","_atom_site.aniso_U[1][1]_esd","_atom_site_anisotrop.U[1][1]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[1][2]":{"_item_description.description":["              The [1][2] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[1][2]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[1][2]_esd","_atom_site.aniso_U[1][2]","_atom_site_anisotrop.U[1][2]","_atom_site.aniso_B[1][2]","_atom_site.aniso_U[1][2]","_atom_site_anisotrop.U[1][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[1][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[1][2]."],"_item.name":["_atom_site_anisotrop.B[1][2]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[1][2]","_atom_site.aniso_U[1][2]_esd","_atom_site_anisotrop.U[1][2]_esd","_atom_site.aniso_B[1][2]_esd","_atom_site.aniso_U[1][2]_esd","_atom_site_anisotrop.U[1][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[1][3]":{"_item_description.description":["              The [1][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[1][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[1][3]_esd","_atom_site.aniso_U[1][3]","_atom_site_anisotrop.U[1][3]","_atom_site.aniso_B[1][3]","_atom_site.aniso_U[1][3]","_atom_site_anisotrop.U[1][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[1][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[1][3]."],"_item.name":["_atom_site_anisotrop.B[1][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[1][3]","_atom_site.aniso_U[1][3]_esd","_atom_site_anisotrop.U[1][3]_esd","_atom_site.aniso_B[1][3]_esd","_atom_site.aniso_U[1][3]_esd","_atom_site_anisotrop.U[1][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[2][2]":{"_item_description.description":["              The [2][2] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[2][2]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[2][2]_esd","_atom_site.aniso_U[2][2]","_atom_site_anisotrop.U[2][2]","_atom_site.aniso_B[2][2]","_atom_site.aniso_U[2][2]","_atom_site_anisotrop.U[2][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[2][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[2][2]."],"_item.name":["_atom_site_anisotrop.B[2][2]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[2][2]","_atom_site.aniso_U[2][2]_esd","_atom_site_anisotrop.U[2][2]_esd","_atom_site.aniso_B[2][2]_esd","_atom_site.aniso_U[2][2]_esd","_atom_site_anisotrop.U[2][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[2][3]":{"_item_description.description":["              The [2][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[2][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[2][3]_esd","_atom_site.aniso_U[2][3]","_atom_site_anisotrop.U[2][3]","_atom_site.aniso_B[2][3]","_atom_site.aniso_U[2][3]","_atom_site_anisotrop.U[2][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[2][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[2][3]."],"_item.name":["_atom_site_anisotrop.B[2][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[2][3]","_atom_site.aniso_U[2][3]_esd","_atom_site_anisotrop.U[2][3]_esd","_atom_site.aniso_B[2][3]_esd","_atom_site.aniso_U[2][3]_esd","_atom_site_anisotrop.U[2][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[3][3]":{"_item_description.description":["              The [3][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[3][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[3][3]_esd","_atom_site.aniso_U[3][3]","_atom_site_anisotrop.U[3][3]","_atom_site.aniso_B[3][3]","_atom_site.aniso_U[3][3]","_atom_site_anisotrop.U[3][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[3][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[3][3]."],"_item.name":["_atom_site_anisotrop.B[3][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[3][3]","_atom_site.aniso_U[3][3]_esd","_atom_site_anisotrop.U[3][3]_esd","_atom_site.aniso_B[3][3]_esd","_atom_site.aniso_U[3][3]_esd","_atom_site_anisotrop.U[3][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.ratio":{"_item_description.description":["              Ratio of the maximum to minimum principal axes of\n               displacement (thermal) ellipsoids."],"_item.name":["_atom_site_anisotrop.ratio"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_ratio"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_related.related_name":["_atom_site.aniso_ratio"],"_item_related.function_code":["alternate_exclusive"],"_item_type.code":["float"]},"_atom_site_anisotrop.id":{"_item_description.description":["              This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_atom_site_anisotrop.id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_atom_site_aniso_label"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_atom_site_anisotrop.type_symbol":{"_item_description.description":["              This data item is a pointer to _atom_type.symbol in the\n               ATOM_TYPE category."],"_item.name":["_atom_site_anisotrop.type_symbol"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_atom_site_aniso_type_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_atom_site_anisotrop.u[1][1]":{"_item_description.description":["              The [1][1] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[1][1]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[1][1]_esd","_atom_site.aniso_B[1][1]","_atom_site_anisotrop.B[1][1]","_atom_site.aniso_B[1][1]","_atom_site.aniso_U[1][1]","_atom_site_anisotrop.B[1][1]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[1][1]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[1][1]."],"_item.name":["_atom_site_anisotrop.U[1][1]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[1][1]","_atom_site.aniso_B[1][1]_esd","_atom_site_anisotrop.B[1][1]_esd","_atom_site.aniso_B[1][1]_esd","_atom_site.aniso_U[1][1]_esd","_atom_site_anisotrop.B[1][1]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[1][2]":{"_item_description.description":["              The [1][2] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[1][2]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[1][2]_esd","_atom_site.aniso_B[1][2]","_atom_site_anisotrop.B[1][2]","_atom_site.aniso_B[1][2]","_atom_site.aniso_U[1][2]","_atom_site_anisotrop.B[1][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[1][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[1][2]."],"_item.name":["_atom_site_anisotrop.U[1][2]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[1][2]","_atom_site.aniso_B[1][2]_esd","_atom_site_anisotrop.B[1][2]_esd","_atom_site.aniso_B[1][2]_esd","_atom_site.aniso_U[1][2]_esd","_atom_site_anisotrop.B[1][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[1][3]":{"_item_description.description":["              The [1][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[1][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[1][3]_esd","_atom_site.aniso_B[1][3]","_atom_site_anisotrop.B[1][3]","_atom_site.aniso_B[1][3]","_atom_site.aniso_U[1][3]","_atom_site_anisotrop.B[1][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[1][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[1][3]."],"_item.name":["_atom_site_anisotrop.U[1][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[1][3]","_atom_site.aniso_B[1][3]_esd","_atom_site_anisotrop.B[1][3]_esd","_atom_site.aniso_B[1][3]_esd","_atom_site.aniso_U[1][3]_esd","_atom_site_anisotrop.B[1][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[2][2]":{"_item_description.description":["              The [2][2] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[2][2]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[2][2]_esd","_atom_site.aniso_B[2][2]","_atom_site_anisotrop.B[2][2]","_atom_site.aniso_B[2][2]","_atom_site.aniso_U[2][2]","_atom_site_anisotrop.B[2][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[2][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[2][2]."],"_item.name":["_atom_site_anisotrop.U[2][2]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[2][2]","_atom_site.aniso_B[2][2]_esd","_atom_site_anisotrop.B[2][2]_esd","_atom_site.aniso_B[2][2]_esd","_atom_site.aniso_U[2][2]_esd","_atom_site_anisotrop.B[2][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[2][3]":{"_item_description.description":["              The [2][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[2][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[2][3]_esd","_atom_site.aniso_B[2][3]","_atom_site_anisotrop.B[2][3]","_atom_site.aniso_B[2][3]","_atom_site.aniso_U[2][3]","_atom_site_anisotrop.B[2][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[2][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[2][3]."],"_item.name":["_atom_site_anisotrop.U[2][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[2][3]","_atom_site.aniso_B[2][3]_esd","_atom_site_anisotrop.B[2][3]_esd","_atom_site.aniso_B[2][3]_esd","_atom_site.aniso_U[2][3]_esd","_atom_site_anisotrop.B[2][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[3][3]":{"_item_description.description":["              The [3][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[3][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[3][3]_esd","_atom_site.aniso_B[3][3]","_atom_site_anisotrop.B[3][3]","_atom_site.aniso_B[3][3]","_atom_site.aniso_U[3][3]","_atom_site_anisotrop.B[3][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[3][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[3][3]."],"_item.name":["_atom_site_anisotrop.U[3][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[3][3]","_atom_site.aniso_B[3][3]_esd","_atom_site_anisotrop.B[3][3]_esd","_atom_site.aniso_B[3][3]_esd","_atom_site.aniso_U[3][3]_esd","_atom_site_anisotrop.B[3][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"atom_sites":{"_category.description":["              Data items in the ATOM_SITES category record details about\n               the crystallographic cell and cell transformations, which are\n               common to all atom sites."],"_category.id":["atom_sites"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_sites.entry_id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _atom_sites.entry_id                   '5HVP'\n    _atom_sites.Cartn_transform_axes\n                         'c along z, astar along x, b along y'\n    _atom_sites.Cartn_transf_matrix[1][1]  58.39\n    _atom_sites.Cartn_transf_matrix[1][2]   0.00\n    _atom_sites.Cartn_transf_matrix[1][3]   0.00\n    _atom_sites.Cartn_transf_matrix[2][1]   0.00\n    _atom_sites.Cartn_transf_matrix[2][2]  86.70\n    _atom_sites.Cartn_transf_matrix[2][3]   0.00\n    _atom_sites.Cartn_transf_matrix[3][1]   0.00\n    _atom_sites.Cartn_transf_matrix[3][2]   0.00\n    _atom_sites.Cartn_transf_matrix[3][3]  46.27\n    _atom_sites.Cartn_transf_vector[1]      0.00\n    _atom_sites.Cartn_transf_vector[2]      0.00\n    _atom_sites.Cartn_transf_vector[3]      0.00"]},"_atom_sites.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_atom_sites.entry_id"],"_item.mandatory_code":["yes"]},"_atom_sites.cartn_transf_matrix[1][1]":{"_item_description.description":["              The [1][1] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[1][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[1][2]":{"_item_description.description":["              The [1][2] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[1][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[1][3]":{"_item_description.description":["              The [1][3] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[1][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[2][1]":{"_item_description.description":["              The [2][1] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[2][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_21"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[2][2]":{"_item_description.description":["              The [2][2] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[2][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[2][3]":{"_item_description.description":["              The [2][3] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[2][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[3][1]":{"_item_description.description":["              The [3][1] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[3][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_31"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[3][2]":{"_item_description.description":["              The [3][2] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[3][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_32"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[3][3]":{"_item_description.description":["              The [3][3] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[3][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_vector[1]":{"_item_description.description":["              The [1] element of the three-element vector used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The rotation matrix is defined in\n               _atom_sites.Cartn_transf_matrix[][].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_vector[1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_vector_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_vector[2]":{"_item_description.description":["              The [2] element of the three-element vector used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The rotation matrix is defined in\n               _atom_sites.Cartn_transf_matrix[][].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_vector[2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_vector_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_vector[3]":{"_item_description.description":["              The [3] element of the three-element vector used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The rotation matrix is defined in\n               _atom_sites.Cartn_transf_matrix[][].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_vector[3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_vector_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.cartn_transform_axes":{"_item_description.description":["              A description of the relative alignment of the crystal cell\n               axes to the Cartesian orthogonal axes as applied in the\n               transformation matrix _atom_sites.Cartn_transf_matrix[][]."],"_item.name":["_atom_sites.Cartn_transform_axes"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_transform_axes"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["a parallel to x; b in the plane of y and z"]},"_atom_sites.fract_transf_matrix[1][1]":{"_item_description.description":["              The [1][1] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[1][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[1][2]":{"_item_description.description":["              The [1][2] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[1][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[1][3]":{"_item_description.description":["              The [1][3] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[1][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[2][1]":{"_item_description.description":["              The [2][1] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[2][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_21"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[2][2]":{"_item_description.description":["              The [2][2] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[2][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[2][3]":{"_item_description.description":["              The [2][3] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[2][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[3][1]":{"_item_description.description":["              The [3][1] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[3][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_31"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[3][2]":{"_item_description.description":["              The [3][2] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[3][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_32"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[3][3]":{"_item_description.description":["              The [3][3] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[3][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_vector[1]":{"_item_description.description":["              The [1] element of the three-element vector used to transform\n               Cartesian coordinates in the ATOM_SITE category to fractional\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x3 rotation is defined in\n               _atom_sites.fract_transf_matrix[][].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_vector[1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_vector_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.fract_transf_vector[2]":{"_item_description.description":["              The [2] element of the three-element vector used to transform\n               Cartesian coordinates in the ATOM_SITE category to fractional\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x3 rotation is defined in\n               _atom_sites.fract_transf_matrix[][].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_vector[2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_vector_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.fract_transf_vector[3]":{"_item_description.description":["              The [3] element of the three-element vector used to transform\n               Cartesian coordinates in the ATOM_SITE category to fractional\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x3 rotation is defined in\n               _atom_sites.fract_transf_matrix[][].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_vector[3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_vector_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.solution_primary":{"_item_description.description":["              This code identifies the method used to locate the initial\n               atom sites.\n\n               *** This data item would not in general be used in a\n               macromolecular data block. ***"],"_item.name":["_atom_sites.solution_primary"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_solution_primary"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["difmap","vecmap","heavy","direct","geom","disper","isomor"],"_item_enumeration.detail":["difference Fourier map","real-space vector search","heavy-atom method","structure-invariant direct methods","inferred from neighbouring sites","anomalous-dispersion techniques","isomorphous structure methods"]},"_atom_sites.solution_secondary":{"_item_description.description":["             This code identifies the method used to locate the\n              non-hydrogen-atom sites not found by\n              _atom_sites.solution_primary.\n\n               *** This data item would not in general be used in a\n               macromolecular data block. ***"],"_item.name":["_atom_sites.solution_secondary"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_solution_secondary"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["difmap","vecmap","heavy","direct","geom","disper","isomor"],"_item_enumeration.detail":["difference Fourier map","real-space vector search","heavy-atom method","structure-invariant direct methods","inferred from neighbouring sites","anomalous-dispersion techniques","isomorphous structure methods"]},"_atom_sites.solution_hydrogens":{"_item_description.description":["              This code identifies the method used to locate the\n               hydrogen atoms.\n\n               *** This data item would not in general be used in a\n               macromolecular data block. ***"],"_item.name":["_atom_sites.solution_hydrogens"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_solution_hydrogens"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["difmap","vecmap","heavy","direct","geom","disper","isomor"],"_item_enumeration.detail":["difference Fourier map","real-space vector search","heavy-atom method","structure-invariant direct methods","inferred from neighbouring sites","anomalous-dispersion techniques","isomorphous structure methods"]},"atom_sites_alt":{"_category.description":["              Data items in the ATOM_SITES_ALT category record details\n               about the structural ensembles that should be generated from\n               atom sites or groups of atom sites that are modelled in\n               alternative conformations in this data block."],"_category.id":["atom_sites_alt"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_sites_alt.id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _atom_sites_alt.id\n    _atom_sites_alt.details\n     .\n    ; Atom sites with the alternative ID set to null are not\n      modeled in alternative conformations\n    ;\n     1\n    ; Atom sites with the alternative ID set to 1 have been\n      modeled in alternative conformations with respect to atom\n      sites marked with alternative ID 2. The conformations of\n      amino-acid side chains and solvent atoms with alternative\n      ID set to 1 correlate with the conformation of the\n      inhibitor marked with alternative ID 1. They have been\n      given an occupancy of 0.58 to match the occupancy assigned\n      to the inhibitor.\n    ;\n     2\n    ; Atom sites with the alternative ID set to 2 have been\n      modeled in alternative conformations with respect to atom\n      sites marked with alternative ID 1. The conformations of\n      amino-acid side chains and solvent atoms with alternative\n      ID set to 2 correlate with the conformation of the\n      inhibitor marked with alternative ID 2. They have been\n      given an occupancy of 0.42 to match the occupancy assigned\n      to the inhibitor.\n    ;\n     3\n    ; Atom sites with the alternative ID set to 3 have been\n      modeled in alternative conformations with respect to\n      atoms marked with alternative ID 4. The conformations of\n      amino-acid side chains and solvent atoms with alternative\n      ID set to 3 do not correlate with the conformation of the\n      inhibitor. These atom sites have arbitrarily been given\n      an occupancy of 0.50.\n    ;\n     4\n    ; Atom sites with the alternative ID set to 4 have been\n      modeled in alternative conformations with respect to\n      atoms marked with alternative ID 3. The conformations of\n      amino-acid side chains and solvent atoms with alternative\n      ID set to 4 do not correlate with the conformation of the\n      inhibitor. These atom sites have arbitrarily been given\n      an occupancy of 0.50.\n    ;"]},"_atom_sites_alt.details":{"_item_description.description":["              A description of special aspects of the modelling of atoms in\n               alternative conformations."],"_item.name":["_atom_sites_alt.details"],"_item.category_id":["atom_sites_alt"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_atom_sites_alt.id":{"_item_description.description":["              The value of _atom_sites_alt.id must uniquely identify\n               a record in the ATOM_SITES_ALT list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_atom_sites_alt.id","_atom_site.label_alt_id","_atom_sites_alt_gen.alt_id","_geom_angle.atom_site_label_alt_id_1","_geom_angle.atom_site_label_alt_id_2","_geom_angle.atom_site_label_alt_id_3","_geom_bond.atom_site_label_alt_id_1","_geom_bond.atom_site_label_alt_id_2","_geom_contact.atom_site_label_alt_id_1","_geom_contact.atom_site_label_alt_id_2","_geom_hbond.atom_site_label_alt_id_A","_geom_hbond.atom_site_label_alt_id_D","_geom_hbond.atom_site_label_alt_id_H","_geom_torsion.atom_site_label_alt_id_1","_geom_torsion.atom_site_label_alt_id_2","_geom_torsion.atom_site_label_alt_id_3","_geom_torsion.atom_site_label_alt_id_4","_struct_conn.ptnr1_label_alt_id","_struct_conn.ptnr2_label_alt_id","_struct_mon_nucl.label_alt_id","_struct_mon_prot.label_alt_id","_struct_mon_prot_cis.label_alt_id","_struct_ncs_dom_lim.beg_label_alt_id","_struct_ncs_dom_lim.end_label_alt_id","_struct_site_gen.label_alt_id"],"_item.category_id":["atom_sites_alt","atom_site","atom_sites_alt_gen","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_conn","struct_conn","struct_mon_nucl","struct_mon_prot","struct_mon_prot_cis","struct_ncs_dom_lim","struct_ncs_dom_lim","struct_site_gen"],"_item.mandatory_code":["yes","no","yes","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_atom_site.label_alt_id","_atom_sites_alt_gen.alt_id","_geom_angle.atom_site_label_alt_id_1","_geom_angle.atom_site_label_alt_id_2","_geom_angle.atom_site_label_alt_id_3","_geom_bond.atom_site_label_alt_id_1","_geom_bond.atom_site_label_alt_id_2","_geom_contact.atom_site_label_alt_id_1","_geom_contact.atom_site_label_alt_id_2","_geom_hbond.atom_site_label_alt_id_A","_geom_hbond.atom_site_label_alt_id_D","_geom_hbond.atom_site_label_alt_id_H","_geom_torsion.atom_site_label_alt_id_1","_geom_torsion.atom_site_label_alt_id_2","_geom_torsion.atom_site_label_alt_id_3","_geom_torsion.atom_site_label_alt_id_4","_struct_conn.ptnr1_label_alt_id","_struct_conn.ptnr2_label_alt_id","_struct_mon_nucl.label_alt_id","_struct_mon_prot.label_alt_id","_struct_mon_prot_cis.label_alt_id","_struct_ncs_dom_lim.beg_label_alt_id","_struct_ncs_dom_lim.end_label_alt_id","_struct_site_gen.label_alt_id"],"_item_linked.parent_name":["_atom_sites_alt.id","_atom_sites_alt.id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id"],"_item_type.code":["code"],"_item_examples.case":["orientation 1","molecule abc"]},"atom_sites_alt_ens":{"_category.description":["              Data items in the ATOM_SITES_ALT_ENS category record details\n               about the ensemble structure generated from atoms with various\n               alternative conformation IDs."],"_category.id":["atom_sites_alt_ens"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_sites_alt_ens.id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _atom_sites_alt_ens.id\n    _atom_sites_alt_ens.details\n     'Ensemble 1-A'\n    ; The inhibitor binds to the enzyme in two, roughly twofold\n      symmetric alternative conformations.\n\n      This conformational ensemble includes the more populated\n      conformation of the inhibitor (ID=1) and the amino-acid\n      side chains and solvent structure that correlate with this\n      inhibitor conformation.\n\n      Also included are one set (ID=3) of side chains with\n      alternative conformations when the conformations are not\n      correlated with the inhibitor conformation.\n    ;\n     'Ensemble 1-B'\n    ; The inhibitor binds to the enzyme in two, roughly twofold\n      symmetric alternative conformations.\n\n      This conformational ensemble includes the more populated\n      conformation of the inhibitor (ID=1) and the amino-acid\n      side chains and solvent structure that correlate with\n      this inhibitor conformation.\n\n      Also included are one set (ID=4) of side chains with\n      alternative conformations when the conformations are not\n      correlated with the inhibitor conformation.\n    ;\n     'Ensemble 2-A'\n    ; The inhibitor binds to the enzyme in two, roughly twofold\n      symmetric alternative conformations.\n\n      This conformational ensemble includes the less populated\n      conformation of the inhibitor (ID=2) and the amino-acid\n      side chains and solvent structure that correlate with this\n      inhibitor conformation.\n\n      Also included are one set (ID=3) of side chains with\n      alternative conformations when the conformations are not\n      correlated with the inhibitor conformation.\n    ;\n     'Ensemble 2-B'\n    ; The inhibitor binds to the enzyme in two, roughly twofold\n      symmetric alternative conformations.\n\n      This conformational ensemble includes the less populated\n      conformation of the inhibitor (ID=2) and the amino-acid\n      side chains and solvent structure that correlate with this\n      inhibitor conformation.\n\n      Also included are one set (ID=4) of side chains with\n      alternative conformations when the conformations are not\n      correlated with the inhibitor conformation.\n    ;"]},"_atom_sites_alt_ens.details":{"_item_description.description":["              A description of special aspects of the ensemble structure\n               generated from atoms with various alternative IDs."],"_item.name":["_atom_sites_alt_ens.details"],"_item.category_id":["atom_sites_alt_ens"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_atom_sites_alt_ens.id":{"_item_description.description":["              The value of _atom_sites_alt_ens.id must uniquely identify a\n               record in the ATOM_SITES_ALT_ENS list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_atom_sites_alt_ens.id","_atom_sites_alt_gen.ens_id"],"_item.category_id":["atom_sites_alt_ens","atom_sites_alt_gen"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_atom_sites_alt_gen.ens_id"],"_item_linked.parent_name":["_atom_sites_alt_ens.id"],"_item_type.code":["code"]},"atom_sites_alt_gen":{"_category.description":["              Data items in the ATOM_SITES_ALT_GEN category record details\n               about the interpretation of multiple conformations in the\n               structure."],"_category.id":["atom_sites_alt_gen"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_sites_alt_gen.ens_id","_atom_sites_alt_gen.alt_id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _atom_sites_alt_gen.ens_id\n    _atom_sites_alt_gen.alt_id\n     'Ensemble 1-A'  .\n     'Ensemble 1-A'  1\n     'Ensemble 1-A'  3\n     'Ensemble 1-B'  .\n     'Ensemble 1-B'  1\n     'Ensemble 1-B'  4\n     'Ensemble 2-A'  .\n     'Ensemble 2-A'  2\n     'Ensemble 2-A'  3\n     'Ensemble 2-B'  .\n     'Ensemble 2-B'  2\n     'Ensemble 2-B'  4"]},"_atom_sites_alt_gen.alt_id":{"_item_description.description":["              This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_atom_sites_alt_gen.alt_id"],"_item.mandatory_code":["yes"]},"_atom_sites_alt_gen.ens_id":{"_item_description.description":["              This data item is a pointer to _atom_sites_alt_ens.id in the\n               ATOM_SITES_ALT_ENS category."],"_item.name":["_atom_sites_alt_gen.ens_id"],"_item.mandatory_code":["yes"]},"atom_sites_footnote":{"_category.description":["              Data items in the ATOM_SITES_FOOTNOTE category record detailed\n               comments about an atom site or a group of atom sites."],"_category.id":["atom_sites_footnote"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_sites_footnote.id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _atom_sites_footnote.id\n    _atom_sites_footnote.text\n      1\n    ; The inhibitor binds to the enzyme in two alternative\n      orientations. The two orientations have been assigned\n      alternative IDs *1* and *2*.\n    ;\n      2\n    ; Side chains of these residues adopt alternative\n      orientations that correlate with the alternative\n      orientations of the inhibitor.\n      Side chains with alternative ID *1* and occupancy 0.58\n      correlate with inhibitor orientation *1*.\n      Side chains with alternative ID *2* and occupancy 0.42\n      correlate with inhibitor orientation *2*.\n    ;\n      3\n    ; The positions of these water molecules correlate with\n      the alternative orientations of the inhibitor.\n      Water molecules with alternative ID *1* and occupancy 0.58\n      correlate with inhibitor orientation *1*.\n      Water molecules with alternative ID *2* and occupancy 0.42\n      correlate with inhibitor orientation *2*.\n    ;\n      4\n    ; Side chains of these residues adopt alternative\n      orientations that do not correlate with the alternative\n      orientation of the inhibitor.\n    ;\n      5\n    ; The positions of these water molecules correlate with\n      alternative orientations of amino-acid side chains that\n      do not correlate with alternative orientations of the\n      inhibitor.\n    ;"]},"_atom_sites_footnote.id":{"_item_description.description":["              A code that identifies the footnote."],"_item.name":["_atom_sites_footnote.id","_atom_site.footnote_id"],"_item.category_id":["atom_sites_footnote","atom_site"],"_item.mandatory_code":["yes","no"],"_item_linked.child_name":["_atom_site.footnote_id"],"_item_linked.parent_name":["_atom_sites_footnote.id"],"_item_type.code":["code"],"_item_examples.case":["a","b","1","2"]},"_atom_sites_footnote.text":{"_item_description.description":["              The text of the footnote. Footnotes are used to describe\n               an atom site or a group of atom sites in the ATOM_SITE list.\n\n               For example, footnotes may be used to indicate atoms for which\n               the electron density is very weak, or atoms for which static\n               disorder has been modelled."],"_item.name":["_atom_sites_footnote.text"],"_item.category_id":["atom_sites_footnote"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"atom_type":{"_category.description":["              Data items in the ATOM_TYPE category record details about the\n               properties of the atoms that occupy the atom sites, such as the\n               atomic scattering factors."],"_category.id":["atom_type"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_type.symbol"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    loop_\n    _atom_type.symbol\n    _atom_type.oxidation_number\n    _atom_type.scat_Cromer_Mann_a1\n    _atom_type.scat_Cromer_Mann_a2\n    _atom_type.scat_Cromer_Mann_a3\n    _atom_type.scat_Cromer_Mann_a4\n    _atom_type.scat_Cromer_Mann_b1\n    _atom_type.scat_Cromer_Mann_b2\n    _atom_type.scat_Cromer_Mann_b3\n    _atom_type.scat_Cromer_Mann_b4\n    _atom_type.scat_Cromer_Mann_c\n      C   0   2.31000  20.8439    1.02000   10.2075\n              1.58860   0.568700  0.865000  51.6512      0.21560\n      N   0  12.2126    0.005700  3.13220    9.89330\n              2.01250  28.9975    1.16630    0.582600  -11.529\n      O   0   3.04850  13.2771    2.28680    5.70110\n              1.54630   0.323900  0.867000  32.9089      0.250800\n      S   0   6.90530   1.46790   5.20340   22.2151\n              1.43790   0.253600  1.58630   56.1720      0.866900\n      CL -1  18.2915    0.006600  7.20840    1.17170\n              6.53370  19.5424    2.33860   60.4486    -16.378","\n    loop_\n    _atom_type.symbol\n    _atom_type.oxidation_number\n    _atom_type.number_in_cell\n    _atom_type.scat_dispersion_real\n    _atom_type.scat_dispersion_imag\n    _atom_type.scat_source\n     C  0  72  .017  .009  International_Tables_Vol_IV_Table_2.2B\n     H  0  100  0     0    International_Tables_Vol_IV_Table_2.2B\n     O  0  12  .047  .032  International_Tables_Vol_IV_Table_2.2B\n     N  0  4   .029  .018  International_Tables_Vol_IV_Table_2.2B"]},"_atom_type.analytical_mass_percent":{"_item_description.description":["              Mass percentage of this atom type derived from chemical analysis."],"_item.name":["_atom_type.analytical_mass_percent"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_analytical_mass_%"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_atom_type.description":{"_item_description.description":["              A description of the atom(s) designated by this atom type. In\n               most cases, this is the element name and oxidation state of\n               a single atom species. For disordered or nonstoichiometric\n               structures it will describe a combination of atom species."],"_item.name":["_atom_type.description"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["deuterium","0.34Fe+0.66Ni"]},"_atom_type.number_in_cell":{"_item_description.description":["              Total number of atoms of this atom type in the unit cell."],"_item.name":["_atom_type.number_in_cell"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_number_in_cell"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_atom_type.oxidation_number":{"_item_description.description":["              Formal oxidation state of this atom type in the structure."],"_item.name":["_atom_type.oxidation_number"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_oxidation_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["0"],"_item_range.maximum":["8","8","-8"],"_item_range.minimum":["8","-8","-8"],"_item_type.code":["int"]},"_atom_type.radius_bond":{"_item_description.description":["              The effective intramolecular bonding radius in angstroms\n               of this atom type."],"_item.name":["_atom_type.radius_bond"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_radius_bond"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["5.0","5.0","0.0"],"_item_range.minimum":["5.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_atom_type.radius_contact":{"_item_description.description":["              The effective intermolecular bonding radius in angstroms\n               of this atom type."],"_item.name":["_atom_type.radius_contact"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_radius_contact"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["5.0","5.0","0.0"],"_item_range.minimum":["5.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_atom_type.scat_cromer_mann_a1":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient a1 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_a1"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_a1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_a2":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient a2 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_a2"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_a2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_a3":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient a3 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_a3"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_a3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_a4":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient a4 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_a4"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_a4"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_b1":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient b1 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_b1"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_b1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_b2":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient b2 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_b2"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_b2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_b3":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient b3 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_b3"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_b3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_b4":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient b4 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_b4"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_b4"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_c":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient c used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_c"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_c"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4"],"_item_type.code":["float"]},"_atom_type.scat_dispersion_imag":{"_item_description.description":["              The imaginary component of the anomalous-dispersion\n               scattering factor, f'', in electrons for this atom type and\n               the radiation identified by _diffrn_radiation_wavelength.id."],"_item.name":["_atom_type.scat_dispersion_imag"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_dispersion_imag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_dispersion_real"],"_item_type.code":["float"]},"_atom_type.scat_dispersion_real":{"_item_description.description":["              The real component of the anomalous-dispersion\n               scattering factor, f', in electrons for this atom type and\n               the radiation identified by _diffrn_radiation_wavelength.id."],"_item.name":["_atom_type.scat_dispersion_real"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_dispersion_real"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_dispersion_imag"],"_item_type.code":["float"]},"_atom_type.scat_length_neutron":{"_item_description.description":["              The bound coherent scattering length in femtometres for the\n               atom type at the isotopic composition used for the diffraction\n               experiment."],"_item.name":["_atom_type.scat_length_neutron"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_length_neutron"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_units.code":["femtometres"]},"_atom_type.scat_source":{"_item_description.description":["              Reference to the source of the scattering factors or scattering\n               lengths used for this atom type."],"_item.name":["_atom_type.scat_source"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_source"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["International Tables Vol. IV Table 2.4.6B"]},"_atom_type.scat_versus_stol_list":{"_item_description.description":["              A table of scattering factors as a function of sin theta over\n               lambda. This table should be well commented to indicate the\n               items present. Regularly formatted lists are strongly\n               recommended."],"_item.name":["_atom_type.scat_versus_stol_list"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_versus_stol_list"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_atom_type.symbol":{"_item_description.description":["              The code used to identify the atom species (singular or plural)\n               representing this atom type. Normally this code is the element\n               symbol. The code may be composed of any character except\n               an underscore with the additional proviso that digits designate\n               an oxidation state and must be followed by a + or - character."],"_item.name":["_atom_type.symbol","_atom_site.type_symbol","_atom_site_anisotrop.type_symbol","_chemical_conn_atom.type_symbol","_chem_comp_atom.type_symbol","_phasing_MIR_der_site.atom_type_symbol"],"_item.category_id":["atom_type","atom_site","atom_site_anisotrop","chemical_conn_atom","chem_comp_atom","phasing_MIR_der_site"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes"],"_item_aliases.alias_name":["_atom_type_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_atom_site.type_symbol","_atom_site_anisotrop.type_symbol","_chemical_conn_atom.type_symbol","_chem_comp_atom.type_symbol","_phasing_MIR_der_site.atom_type_symbol"],"_item_linked.parent_name":["_atom_type.symbol","_atom_type.symbol","_atom_type.symbol","_atom_type.symbol","_atom_type.symbol"],"_item_type.code":["code"],"_item_examples.case":["C","Cu2+","H(SDS)","dummy","FeNi"]},"audit":{"_category.description":["              Data items in the AUDIT category record details about the\n               creation and subsequent updating of the data block.\n\n               Note that these items apply only to the creation and updating of\n               the data block, and should not be confused with the data items\n               in the JOURNAL category that record different stages in the\n               publication of the material in the data block."],"_category.id":["audit"],"_category.mandatory_code":["no"],"_category_key.name":["_audit.revision_id"],"_category_group.id":["inclusive_group","audit_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _audit.revision_id                   1\n    _audit.creation_date                '1992-12-08'\n\n    _audit.creation_method\n    ; Created by hand from PDB entry 5HVP, from the J. Biol.\n      Chem. paper describing this structure and from\n      laboratory records\n    ;\n\n    _audit.update_record\n    ; 1992-12-09  adjusted to reflect comments from B. McKeever\n      1992-12-10  adjusted to reflect comments from H. Berman\n      1992-12-12  adjusted to reflect comments from K. Watenpaugh\n    ;","\n    _audit.creation_date               1991-03-20\n    _audit.creation_method     from_xtal_archive_file_using_CIFIO\n    _audit.update_record\n    ; 1991-04-09  text and data added by Tony Willis.\n      1991-04-15  rec'd by co-editor as manuscript HL0007.\n      1991-04-17  adjustments based on first referee report.\n      1991-04-18  adjustments based on second referee report.\n    ;"]},"_audit.creation_date":{"_item_description.description":["              A date that the data block was created. The date format is\n               yyyy-mm-dd."],"_item.name":["_audit.creation_date"],"_item.category_id":["audit"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_creation_date"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["yyyy-mm-dd"],"_item_examples.case":["1990-07-12"]},"_audit.creation_method":{"_item_description.description":["              A description of how data were entered into the data block."],"_item.name":["_audit.creation_method"],"_item.category_id":["audit"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_creation_method"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["spawned by the program QBEE"]},"_audit.revision_id":{"_item_description.description":["              The value of _audit.revision_id must uniquely identify a record\n               in the AUDIT list."],"_item.name":["_audit.revision_id"],"_item.category_id":["audit"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_examples.case":["rev1"]},"_audit.update_record":{"_item_description.description":["              A record of any changes to the data block. The update format is\n               a date (yyyy-mm-dd) followed by a description of the changes.\n               The latest update entry is added to the bottom of this record."],"_item.name":["_audit.update_record"],"_item.category_id":["audit"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_update_record"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["1990-07-15   Updated by the Co-editor"]},"audit_author":{"_category.description":["              Data items in the AUDIT_AUTHOR category record details about\n               the author(s) of the data block."],"_category.id":["audit_author"],"_category.mandatory_code":["no"],"_category_key.name":["_audit_author.name"],"_category_group.id":["inclusive_group","audit_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _audit_author.name\n    _audit_author.address\n     'Fitzgerald, Paula M.D.'\n    ; Department of Biophysical Chemistry\n      Merck Research Laboratories\n      P. O. Box 2000, Ry80M203\n      Rahway, New Jersey  07065\n      USA\n    ;\n     'McKeever, Brian M.'\n    ; Department of Biophysical Chemistry\n      Merck Research Laboratories\n      P. O. Box 2000, Ry80M203\n      Rahway, New Jersey  07065\n      USA\n    ;\n     'Van Middlesworth, J.F.'\n    ; Department of Biophysical Chemistry\n      Merck Research Laboratories\n      P. O. Box 2000, Ry80M203\n      Rahway, New Jersey  07065\n      USA\n    ;\n     'Springer, James P.'\n    ; Department of Biophysical Chemistry\n      Merck Research Laboratories\n      P. O. Box 2000, Ry80M203\n      Rahway, New Jersey  07065\n      USA\n    ;"]},"_audit_author.address":{"_item_description.description":["              The address of an author of this data block. If there are\n               multiple authors, _audit_author.address is looped with\n               _audit_author.name."],"_item.name":["_audit_author.address"],"_item.category_id":["audit_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_author_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Department\n                                  Institute\n                                  Street\n                                  City and postcode\n                                  COUNTRY"]},"_audit_author.name":{"_item_description.description":["              The name of an author of this data block. If there are multiple\n               authors, _audit_author.name is looped with _audit_author.address.\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."],"_item.name":["_audit_author.name"],"_item.category_id":["audit_author"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_audit_author_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"audit_conform":{"_category.description":["              Data items in the AUDIT_CONFORM category describe the\n               dictionary versions against which the data names appearing in\n               the current data block are conformant."],"_category.id":["audit_conform"],"_category.mandatory_code":["no"],"_category_key.name":["_audit_conform.dict_name","_audit_conform.dict_version"],"_category_group.id":["inclusive_group","audit_group"],"_category_examples.detail":["\n    Example 1 - any file conforming to the current CIF core dictionary."],"_category_examples.case":["\n    _audit_conform.dict_name         cif_core.dic\n    _audit_conform.dict_version      2.3.1\n    _audit_conform.dict_location\n                         ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic"]},"_audit_conform.dict_location":{"_item_description.description":["              A file name or uniform resource locator (URL) for the\n               dictionary to which the current data block conforms."],"_item.name":["_audit_conform.dict_location"],"_item.category_id":["audit_conform"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_conform_dict_location"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_audit_conform.dict_name":{"_item_description.description":["              The string identifying the highest-level dictionary defining\n               data names used in this file."],"_item.name":["_audit_conform.dict_name"],"_item.category_id":["audit_conform"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_conform_dict_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_audit_conform.dict_version":{"_item_description.description":["              The version number of the dictionary to which the current\n               data block conforms."],"_item.name":["_audit_conform.dict_version"],"_item.category_id":["audit_conform"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_conform_dict_version"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"audit_contact_author":{"_category.description":["              Data items in the AUDIT_CONTACT_AUTHOR category record details\n               about the name and address of the author to be contacted\n               concerning the content of this data block."],"_category.id":["audit_contact_author"],"_category.mandatory_code":["no"],"_category_key.name":["_audit_contact_author.name"],"_category_group.id":["inclusive_group","audit_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _audit_contact_author.name    'Fitzgerald, Paula M.D.'\n    _audit_contact_author.address\n    ; Department of Biophysical Chemistry\n      Merck Research Laboratories\n      PO Box 2000, Ry80M203\n      Rahway, New Jersey 07065\n      USA\n    ;\n    _audit_contact_author.phone   '1(908)5945510'\n    _audit_contact_author.fax     '1(908)5946645'\n    _audit_contact_author.email   'paula_fitzgerald@merck.com'"]},"_audit_contact_author.address":{"_item_description.description":["              The mailing address of the author of the data block to whom\n               correspondence should be addressed."],"_item.name":["_audit_contact_author.address"],"_item.category_id":["audit_contact_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_contact_author_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Department\n                                  Institute\n                                  Street\n                                  City and postcode\n                                  COUNTRY"]},"_audit_contact_author.email":{"_item_description.description":["              The electronic mail address of the author of the data block to\n               whom correspondence should be addressed, in a form recognizable\n               to international networks. The format of e-mail\n               addresses is given in Section 3.4, Address Specification, of\n               Internet Message Format, RFC 2822, P. Resnick (Editor),\n               Network Standards Group, April 2001."],"_item.name":["_audit_contact_author.email"],"_item.category_id":["audit_contact_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_contact_author_email"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["name@host.domain.country","bm@iucr.org"]},"_audit_contact_author.fax":{"_item_description.description":["              The facsimile telephone number of the author of the data\n               block to whom correspondence should be addressed.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number with no spaces."],"_item.name":["_audit_contact_author.fax"],"_item.category_id":["audit_contact_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_contact_author_fax"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["12(34)9477334","12()349477334"]},"_audit_contact_author.name":{"_item_description.description":["              The name of the author of the data block to whom correspondence\n               should be addressed.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."],"_item.name":["_audit_contact_author.name"],"_item.category_id":["audit_contact_author"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_audit_contact_author_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"_audit_contact_author.phone":{"_item_description.description":["              The telephone number of the author of the data block to whom\n               correspondence should be addressed.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number and any extension number prefixed by 'x',\n               with no spaces."],"_item.name":["_audit_contact_author.phone"],"_item.category_id":["audit_contact_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_contact_author_phone"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["12(34)9477330","12()349477330","12(34)9477330x5543"]},"cell":{"_category.description":["              Data items in the CELL category record details about the\n               crystallographic cell parameters."],"_category.id":["cell"],"_category.mandatory_code":["no"],"_category_key.name":["_cell.entry_id"],"_category_group.id":["inclusive_group","cell_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _cell.entry_id                         '5HVP'\n    _cell.length_a                         58.39\n    _cell.length_a_esd                      0.05\n    _cell.length_b                         86.70\n    _cell.length_b_esd                      0.12\n    _cell.length_c                         46.27\n    _cell.length_c_esd                      0.06\n    _cell.angle_alpha                      90.00\n    _cell.angle_beta                       90.00\n    _cell.angle_gamma                      90.00\n    _cell.volume                           234237\n    _cell.details\n    ; The cell parameters were refined every twenty frames during\n      data integration. The cell lengths given are the mean of\n      55 such refinements; the esds given are the root mean\n      square deviations of these 55 observations from that mean.\n    ;","\n    _cell.length_a                      5.959\n    _cell.length_a_esd                  0.001\n    _cell.length_b                     14.956\n    _cell.length_b_esd                  0.001\n    _cell.length_c                     19.737\n    _cell.length_c_esd                  0.003\n    _cell.angle_alpha                  90.0\n    _cell.angle_beta                   90.0\n    _cell.angle_gamma                  90.0\n    _cell.volume                       1759.0\n    _cell.volume_esd                      0.3"]},"_cell.angle_alpha":{"_item_description.description":["              Unit-cell angle alpha of the reported structure in degrees."],"_item.name":["_cell.angle_alpha"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_angle_alpha"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_cell.angle_beta","_cell.angle_gamma"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_cell.angle_alpha_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_cell.angle_alpha_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.angle_alpha."],"_item.name":["_cell.angle_alpha_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.angle_beta_esd","_cell.angle_gamma_esd"],"_item_related.related_name":["_cell.angle_alpha"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_angle_esd"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_cell.angle_beta":{"_item_description.description":["              Unit-cell angle beta of the reported structure in degrees."],"_item.name":["_cell.angle_beta"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_angle_beta"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_cell.angle_alpha","_cell.angle_gamma"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_cell.angle_beta_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_cell.angle_beta_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.angle_beta."],"_item.name":["_cell.angle_beta_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.angle_alpha_esd","_cell.angle_gamma_esd"],"_item_related.related_name":["_cell.angle_beta"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_angle_esd"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_cell.angle_gamma":{"_item_description.description":["              Unit-cell angle gamma of the reported structure in degrees."],"_item.name":["_cell.angle_gamma"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_angle_gamma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_cell.angle_alpha","_cell.angle_beta"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_cell.angle_gamma_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_cell.angle_gamma_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.angle_gamma."],"_item.name":["_cell.angle_gamma_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.angle_alpha_esd","_cell.angle_beta_esd"],"_item_related.related_name":["_cell.angle_gamma"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_angle_esd"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_cell.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_cell.entry_id"],"_item.mandatory_code":["yes"]},"_cell.details":{"_item_description.description":["              A description of special aspects of the cell choice, noting\n               possible alternative settings."],"_item.name":["_cell.details"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["pseudo-orthorhombic","standard setting from 45 deg rotation around c"]},"_cell.formula_units_z":{"_item_description.description":["              The number of the formula units in the unit cell as specified\n               by _chemical_formula.structural, _chemical_formula.moiety or\n               _chemical_formula.sum."],"_item.name":["_cell.formula_units_Z"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_formula_units_Z"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_cell.length_a":{"_item_description.description":["              Unit-cell length a corresponding to the structure reported in\n              angstroms."],"_item.name":["_cell.length_a"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_length_a"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell.length_b","_cell.length_c"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_cell.length_a_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_cell.length_a_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.length_a."],"_item.name":["_cell.length_a_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.length_b_esd","_cell.length_c_esd"],"_item_related.related_name":["_cell.length_a"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_length_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_cell.length_b":{"_item_description.description":["              Unit-cell length b corresponding to the structure reported in\n               angstroms."],"_item.name":["_cell.length_b"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_length_b"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell.length_a","_cell.length_c"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_cell.length_b_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_cell.length_b_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.length_b."],"_item.name":["_cell.length_b_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.length_a_esd","_cell.length_c_esd"],"_item_related.related_name":["_cell.length_b"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_length_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_cell.length_c":{"_item_description.description":["              Unit-cell length c corresponding to the structure reported in\n              angstroms."],"_item.name":["_cell.length_c"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_length_c"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell.length_a","_cell.length_b"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_cell.length_c_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_cell.length_c_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.length_c."],"_item.name":["_cell.length_c_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.length_a_esd","_cell.length_b_esd"],"_item_related.related_name":["_cell.length_c"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_length_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_cell.volume":{"_item_description.description":["              Cell volume V in angstroms cubed.\n\n               V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~\n                          + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^\n\n               a     = _cell.length_a\n               b     = _cell.length_b\n               c     = _cell.length_c\n               alpha = _cell.angle_alpha\n               beta  = _cell.angle_beta\n               gamma = _cell.angle_gamma"],"_item.name":["_cell.volume"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_volume"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_cell.volume_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_cubed"]},"_cell.volume_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.volume."],"_item.name":["_cell.volume_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_related.related_name":["_cell.volume"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms_cubed"]},"_cell.z_pdb":{"_item_description.description":["              The number of the polymeric chains in a unit cell. In the case\n               of heteropolymers, Z is the number of occurrences of the most\n               populous chain.\n\n               This data item is provided for compatibility with the original\n               Protein Data Bank format, and only for that purpose."],"_item.name":["_cell.Z_PDB"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"cell_measurement":{"_category.description":["              Data items in the CELL_MEASUREMENT category record details\n               about the measurement of the crystallographic cell parameters."],"_category.id":["cell_measurement"],"_category.mandatory_code":["no"],"_category_key.name":["_cell_measurement.entry_id"],"_category_group.id":["inclusive_group","cell_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _cell_measurement.entry_id             '5HVP'\n    _cell_measurement.temp                 293\n    _cell_measurement.temp_esd             3\n    _cell_measurement.theta_min            11\n    _cell_measurement.theta_max            31\n    _cell_measurement.wavelength           1.54","\n    _cell_measurement.temp                 293\n    _cell_measurement.reflns_used          25\n    _cell_measurement.theta_min            25\n    _cell_measurement.theta_max            31"]},"_cell_measurement.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_cell_measurement.entry_id"],"_item.mandatory_code":["yes"]},"_cell_measurement.pressure":{"_item_description.description":["              The pressure in kilopascals at which the unit-cell parameters\n               were measured (not the pressure at which the sample was\n               synthesized)."],"_item.name":["_cell_measurement.pressure"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_pressure"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_cell_measurement.pressure_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["kilopascals"]},"_cell_measurement.pressure_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell_measurement.pressure."],"_item.name":["_cell_measurement.pressure_esd"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_related.related_name":["_cell_measurement.pressure"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["kilopascals"]},"_cell_measurement.radiation":{"_item_description.description":["              Description of the radiation used to measure the unit-cell data.\n               See also _cell_measurement.wavelength."],"_item.name":["_cell_measurement.radiation"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_radiation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["neutron","Cu K\\a","synchrotron"]},"_cell_measurement.reflns_used":{"_item_description.description":["              The total number of reflections used to determine the unit cell.\n               These reflections may be specified as CELL_MEASUREMENT_REFLN\n               data items."],"_item.name":["_cell_measurement.reflns_used"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_reflns_used"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_cell_measurement.temp":{"_item_description.description":["              The temperature in kelvins at which the unit-cell parameters\n               were measured (not the temperature of synthesis)."],"_item.name":["_cell_measurement.temp"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_temperature"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_cell_measurement.temp_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["kelvins"]},"_cell_measurement.temp_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell_measurement.temp."],"_item.name":["_cell_measurement.temp_esd"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_related.related_name":["_cell_measurement.temp"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"_cell_measurement.theta_max":{"_item_description.description":["              The maximum theta angle of reflections used to measure\n               the unit cell in degrees."],"_item.name":["_cell_measurement.theta_max"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_theta_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_cell_measurement.theta_min":{"_item_description.description":["              The minimum theta angle of reflections used to measure\n               the unit cell in degrees."],"_item.name":["_cell_measurement.theta_min"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_theta_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_cell_measurement.wavelength":{"_item_description.description":["              The wavelength in angstroms of the radiation used to measure\n               the unit cell. If this is not specified, the wavelength is\n               assumed to be that specified in the category\n               DIFFRN_RADIATION_WAVELENGTH."],"_item.name":["_cell_measurement.wavelength"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_wavelength"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"cell_measurement_refln":{"_category.description":["              Data items in the CELL_MEASUREMENT_REFLN category record\n               details about the reflections used to determine the\n               crystallographic cell parameters.\n\n               The CELL_MEASUREMENT_REFLN data items would in general be used\n               only for diffractometer data."],"_category.id":["cell_measurement_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_cell_measurement_refln.index_h","_cell_measurement_refln.index_k","_cell_measurement_refln.index_l"],"_category_group.id":["inclusive_group","cell_group"],"_category_examples.detail":["\n    Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room\n                temperature (unpublished)."],"_category_examples.case":["\n    loop_\n    _cell_measurement_refln.index_h\n    _cell_measurement_refln.index_k\n    _cell_measurement_refln.index_l\n    _cell_measurement_refln.theta\n       -2    4    1          8.67\n        0    3    2          9.45\n        3    0    2          9.46\n       -3    4    1          8.93\n       -2    1   -2          7.53\n       10    0    0         23.77\n        0   10    0         23.78\n       -5    4    1         11.14\n      # - - - - data truncated for brevity - - - -"]},"_cell_measurement_refln.index_h":{"_item_description.description":["              Miller index h of a reflection used for measurement of the unit\n               cell."],"_item.name":["_cell_measurement_refln.index_h"],"_item.category_id":["cell_measurement_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_cell_measurement_refln_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell_measurement_refln.index_k","_cell_measurement_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_cell_measurement_refln.index_k":{"_item_description.description":["              Miller index k of a reflection used for measurement of the unit\n               cell."],"_item.name":["_cell_measurement_refln.index_k"],"_item.category_id":["cell_measurement_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_cell_measurement_refln_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell_measurement_refln.index_h","_cell_measurement_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_cell_measurement_refln.index_l":{"_item_description.description":["              Miller index l of a reflection used for measurement of the unit\n               cell."],"_item.name":["_cell_measurement_refln.index_l"],"_item.category_id":["cell_measurement_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_cell_measurement_refln_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell_measurement_refln.index_h","_cell_measurement_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_cell_measurement_refln.theta":{"_item_description.description":["              Theta angle for a reflection used for measurement of\n               the unit cell in degrees."],"_item.name":["_cell_measurement_refln.theta"],"_item.category_id":["cell_measurement_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_refln_theta"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"chem_comp":{"_category.description":["              Data items in the CHEM_COMP category give details about each\n               of the chemical components from which the relevant chemical\n               structures can be constructed, such as name, mass or charge.\n\n               The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND,\n               CHEM_COMP_ANGLE etc. describe the detailed geometry of these\n               chemical components."],"_category.id":["chem_comp"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp.id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp.id\n    _chem_comp.model_source\n    _chem_comp.name\n      phe  '1987 Protin/Prolsq Ideals file' phenylalanine\n      val  '1987 Protin/Prolsq Ideals file' alanine\n    # - - - - data truncated for brevity - - - -"]},"_chem_comp.formula":{"_item_description.description":["              The formula for the chemical component. Formulae are written\n               according to the following rules:\n\n               (1) Only recognized element symbols may be used.\n\n               (2) Each element symbol is followed by a 'count' number. A count\n                  of '1' may be omitted.\n\n               (3) A space or parenthesis must separate each cluster of\n                  (element symbol + count), but in general parentheses are\n                  not used.\n\n               (4) The order of elements depends on whether carbon is\n                  present or not. If carbon is present, the order should be:\n                  C, then H, then the other elements in alphabetical order\n                  of their symbol. If carbon is not present, the elements\n                  are listed purely in alphabetic order of their symbol. This\n                  is the 'Hill' system used by Chemical Abstracts."],"_item.name":["_chem_comp.formula"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["C18 H19 N7 O8 S"]},"_chem_comp.formula_weight":{"_item_description.description":["              Formula mass in daltons of the chemical component."],"_item.name":["_chem_comp.formula_weight"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"_chem_comp.id":{"_item_description.description":["              The value of _chem_comp.id must uniquely identify each item in\n               the CHEM_COMP list.\n\n               For protein polymer entities, this is the three-letter code for\n               the amino acid.\n\n               For nucleic acid polymer entities, this is the one-letter code\n               for the base."],"_item.name":["_chem_comp.id","_atom_site.label_comp_id","_chem_comp.mon_nstd_parent_comp_id","_chem_comp_atom.comp_id","_chem_comp_angle.comp_id","_chem_comp_bond.comp_id","_chem_comp_chir.comp_id","_chem_comp_chir_atom.comp_id","_chem_comp_plane.comp_id","_chem_comp_plane_atom.comp_id","_chem_comp_tor.comp_id","_chem_comp_tor_value.comp_id","_entity_poly_seq.mon_id","_geom_angle.atom_site_label_comp_id_1","_geom_angle.atom_site_label_comp_id_2","_geom_angle.atom_site_label_comp_id_3","_geom_bond.atom_site_label_comp_id_1","_geom_bond.atom_site_label_comp_id_2","_geom_contact.atom_site_label_comp_id_1","_geom_contact.atom_site_label_comp_id_2","_geom_hbond.atom_site_label_comp_id_A","_geom_hbond.atom_site_label_comp_id_D","_geom_hbond.atom_site_label_comp_id_H","_geom_torsion.atom_site_label_comp_id_1","_geom_torsion.atom_site_label_comp_id_2","_geom_torsion.atom_site_label_comp_id_3","_geom_torsion.atom_site_label_comp_id_4","_struct_conf.beg_label_comp_id","_struct_conf.end_label_comp_id","_struct_conn.ptnr1_label_comp_id","_struct_conn.ptnr2_label_comp_id","_struct_mon_nucl.label_comp_id","_struct_mon_prot.label_comp_id","_struct_mon_prot_cis.label_comp_id","_struct_ncs_dom_lim.beg_label_comp_id","_struct_ncs_dom_lim.end_label_comp_id","_struct_ref_seq_dif.db_mon_id","_struct_ref_seq_dif.mon_id","_struct_sheet_range.beg_label_comp_id","_struct_sheet_range.end_label_comp_id","_struct_site_gen.label_comp_id"],"_item.category_id":["chem_comp","atom_site","chem_comp","chem_comp_atom","chem_comp_angle","chem_comp_bond","chem_comp_chir","chem_comp_chir_atom","chem_comp_plane","chem_comp_plane_atom","chem_comp_tor","chem_comp_tor_value","entity_poly_seq","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_conf","struct_conf","struct_conn","struct_conn","struct_mon_nucl","struct_mon_prot","struct_mon_prot_cis","struct_ncs_dom_lim","struct_ncs_dom_lim","struct_ref_seq_dif","struct_ref_seq_dif","struct_sheet_range","struct_sheet_range","struct_site_gen"],"_item.mandatory_code":["yes","no","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","no","no","no","no","no","no","no","no","no","no","no","no","no","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_atom_site.label_comp_id","_chem_comp.mon_nstd_parent_comp_id","_chem_comp_atom.comp_id","_chem_comp_chir.comp_id","_chem_comp_chir_atom.comp_id","_chem_comp_plane.comp_id","_chem_comp_plane_atom.comp_id","_entity_poly_seq.mon_id","_chem_comp_angle.comp_id","_chem_comp_bond.comp_id","_chem_comp_tor.comp_id","_chem_comp_tor_value.comp_id","_geom_angle.atom_site_label_comp_id_1","_geom_angle.atom_site_label_comp_id_2","_geom_angle.atom_site_label_comp_id_3","_geom_bond.atom_site_label_comp_id_1","_geom_bond.atom_site_label_comp_id_2","_geom_contact.atom_site_label_comp_id_1","_geom_contact.atom_site_label_comp_id_2","_geom_hbond.atom_site_label_comp_id_A","_geom_hbond.atom_site_label_comp_id_D","_geom_hbond.atom_site_label_comp_id_H","_geom_torsion.atom_site_label_comp_id_1","_geom_torsion.atom_site_label_comp_id_2","_geom_torsion.atom_site_label_comp_id_3","_geom_torsion.atom_site_label_comp_id_4","_struct_conf.beg_label_comp_id","_struct_conf.end_label_comp_id","_struct_conn.ptnr1_label_comp_id","_struct_conn.ptnr2_label_comp_id","_struct_mon_nucl.label_comp_id","_struct_mon_prot.label_comp_id","_struct_mon_prot_cis.label_comp_id","_struct_ncs_dom_lim.beg_label_comp_id","_struct_ncs_dom_lim.end_label_comp_id","_struct_ref_seq_dif.db_mon_id","_struct_ref_seq_dif.mon_id","_struct_sheet_range.beg_label_comp_id","_struct_sheet_range.end_label_comp_id","_struct_site_gen.label_comp_id"],"_item_linked.parent_name":["_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp_atom.comp_id","_chem_comp_atom.comp_id","_chem_comp_atom.comp_id","_chem_comp_atom.comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_chem_comp.id","_chem_comp.id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id"],"_item_type.code":["ucode"],"_item_examples.case":["ala","val","A","C"]},"_chem_comp.model_details":{"_item_description.description":["              A description of special aspects of the generation of the\n               coordinates for the model of the component."],"_item.name":["_chem_comp.model_details"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["geometry idealized but not minimized"]},"_chem_comp.model_erf":{"_item_description.description":["              A pointer to an external reference file from which the atomic\n               description of the component is taken."],"_item.name":["_chem_comp.model_erf"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"]},"_chem_comp.model_source":{"_item_description.description":["              The source of the coordinates for the model of the component."],"_item.name":["_chem_comp.model_source"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["CSD entry ABCDEF","built using Quanta/Charmm"]},"_chem_comp.mon_nstd_class":{"_item_description.description":["              A description of the class of a nonstandard monomer if the\n               nonstandard monomer represents a modification of a\n               standard monomer."],"_item.name":["_chem_comp.mon_nstd_class"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["iodinated base","phosphorylated amino acid","brominated base","modified amino acid","glycosylated amino acid"]},"_chem_comp.mon_nstd_details":{"_item_description.description":["              A description of special details of a nonstandard monomer."],"_item.name":["_chem_comp.mon_nstd_details"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_chem_comp.mon_nstd_flag":{"_item_description.description":["              'yes' indicates that this is a 'standard' monomer, 'no'\n               indicates that it is 'nonstandard'. Nonstandard monomers\n               should be described in more detail using the\n               _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and\n               _chem_comp.mon_nstd_details data items."],"_item.name":["_chem_comp.mon_nstd_flag"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_default.value":["no"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["the monomer is nonstandard","abbreviation for \"no\"","the monomer is standard","abbreviation for \"yes\""]},"_chem_comp.mon_nstd_parent":{"_item_description.description":["              The name of the parent monomer of the nonstandard monomer,\n               if the nonstandard monomer represents a modification of a\n               standard monomer."],"_item.name":["_chem_comp.mon_nstd_parent"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_examples.case":["tyrosine","cytosine"]},"_chem_comp.mon_nstd_parent_comp_id":{"_item_description.description":["              The identifier for the parent component of the nonstandard\n               component.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp.mon_nstd_parent_comp_id"],"_item.mandatory_code":["no"]},"_chem_comp.name":{"_item_description.description":["              The full name of the component."],"_item.name":["_chem_comp.name"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["alanine","valine","adenine","cytosine"]},"_chem_comp.number_atoms_all":{"_item_description.description":["              The total number of atoms in the component."],"_item.name":["_chem_comp.number_atoms_all"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_chem_comp.number_atoms_nh":{"_item_description.description":["              The number of non-hydrogen atoms in the component."],"_item.name":["_chem_comp.number_atoms_nh"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_chem_comp.one_letter_code":{"_item_description.description":["              For standard polymer components, the one-letter code for\n               the component. If there is not a standard one-letter code\n               for this component, or if this is a non-polymer\n               component, the one-letter code should be given as 'X'.\n               This code may be preceded by a '+' character to indicate\n               that the component is a modification of a standard\n               component."],"_item.name":["_chem_comp.one_letter_code"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["uchar1"],"_item_examples.case":["A","B","R","N","D","C","Q","E","Z","G","H","I","L","K","M","F","P","S","T","W","Y","V","U","O","X"],"_item_examples.detail":["alanine or adenine","ambiguous asparagine/aspartic acid","arginine","asparagine","aspartic acid","cysteine or cystine or cytosine","glutamine","glutamic acid","ambiguous glutamine/glutamic acid","glycine or guanine","histidine","isoleucine","leucine","lysine","methionine","phenylalanine","proline","serine","threonine or thymine","tryptophan","tyrosine","valine","uracil","water","other"]},"_chem_comp.three_letter_code":{"_item_description.description":["              For standard polymer components, the three-letter code for\n               the component. If there is not a standard three-letter code\n               for this component, or if this is a non-polymer\n               component, the three-letter code should be given as 'UNK'.\n               This code may be preceded by a '+' character to indicate\n               that the component is a modification of a standard\n               component."],"_item.name":["_chem_comp.three_letter_code"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["uchar3"],"_item_examples.case":["ALA","ARG","ASN","ASP","ASX","CYS","GLN","GLU","GLY","GLX","HIS","ILE","LEU","LYS","MET","PHE","PRO","SER","THR","TRP","TRY","VAL","1MA","5MC","OMC","1MG","2MG","M2G","7MG","0MG","H2U","5MU","PSU","ACE","FOR","HOH","UNK"],"_item_examples.detail":["alanine","arginine","asparagine","aspartic acid","ambiguous asparagine/aspartic acid","cysteine","glutamine","glutamic acid","glycine","ambiguous glutamine/glutamic acid","histidine","isoleucine","leucine","lysine","methionine","phenylalanine","proline","serine","threonine","tryptophan","tyrosine","valine","1-methyladenosine","5-methylcytosine","2(prime)-O-methylcytodine","1-methylguanosine","N(2)-methylguanosine","N(2)-dimethylguanosine","7-methylguanosine","2(prime)-O-methylguanosine","dihydrouridine","ribosylthymidine","pseudouridine","acetic acid","formic acid","water","other"]},"_chem_comp.type":{"_item_description.description":["              For standard polymer components, the type of the monomer.\n               Note that monomers that will form polymers are of three types:\n               linking monomers, monomers with some type of N-terminal (or 5')\n               cap and monomers with some type of C-terminal (or 3') cap."],"_item.name":["_chem_comp.type","_chem_comp_link.type_comp_1","_chem_comp_link.type_comp_2"],"_item.category_id":["chem_comp","chem_comp_link","chem_comp_link"],"_item.mandatory_code":["yes","yes","yes"],"_item_linked.child_name":["_chem_comp_link.type_comp_1","_chem_comp_link.type_comp_2"],"_item_linked.parent_name":["_chem_comp.type","_chem_comp.type"],"_item_type.code":["uline"],"_item_enumeration.value":["D-peptide linking","L-peptide linking","D-peptide NH3 amino terminus","L-peptide NH3 amino terminus","D-peptide COOH carboxy terminus","L-peptide COOH carboxy terminus","DNA linking","RNA linking","DNA OH 5 prime terminus","RNA OH 5 prime terminus","DNA OH 3 prime terminus","RNA OH 3 prime terminus","D-saccharide 1,4 and 1,4 linking","L-saccharide 1,4 and 1,4 linking","D-saccharide 1,4 and 1,6 linking","L-saccharide 1,4 and 1,6 linking","L-saccharide","D-saccharide","saccharide","non-polymer","other"]},"chem_comp_angle":{"_category.description":["              Data items in the CHEM_COMP_ANGLE category record details about\n               angles in a chemical component. Angles are designated by three\n               atoms, with the second atom forming the vertex of the angle.\n               Target values may be specified as angles in degrees, as a\n               distance between the first and third atoms, or both."],"_category.id":["chem_comp_angle"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_angle.comp_id","_chem_comp_angle.atom_id_1","_chem_comp_angle.atom_id_2","_chem_comp_angle.atom_id_3"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_angle.comp_id\n    _chem_comp_angle.atom_id_1\n    _chem_comp_angle.atom_id_2\n    _chem_comp_angle.atom_id_3\n    _chem_comp_angle.value_angle\n    _chem_comp_angle.value_dist\n      phe  N    CA   C    xxx.xx   x.xx\n      phe  CA   C    O    xxx.xx   x.xx\n      phe  CB   CA   C    xxx.xx   x.xx\n      phe  CB   CA   N    xxx.xx   x.xx\n      phe  CA   CB   CG   xxx.xx   x.xx\n      phe  CB   CG   CD1  xxx.xx   x.xx\n      phe  CB   CG   CD2  xxx.xx   x.xx\n      phe  CD1  CG   CD2  xxx.xx   x.xx\n      phe  CG   CD1  CE1  xxx.xx   x.xx\n      phe  CD1  CE1  CZ   xxx.xx   x.xx\n      phe  CE1  CZ   CE2  xxx.xx   x.xx\n      phe  CZ   CE2  CD2  xxx.xx   x.xx\n      phe  CG   CD2  CE2  xxx.xx   x.xx\n      val  N    CA   C    xxx.xx   x.xx\n      val  CA   C    O    xxx.xx   x.xx\n      val  CB   CA   C    xxx.xx   x.xx\n      val  CB   CA   N    xxx.xx   x.xx\n      val  CA   CB   CG1  xxx.xx   x.xx\n      val  CA   CB   CG2  xxx.xx   x.xx\n      val  CG1  CB   CG2  xxx.xx   x.xx"]},"_chem_comp_angle.atom_id_1":{"_item_description.description":["              The ID of the first of the three atoms that define the angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_angle.atom_id_1"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_angle.atom_id_2","_chem_comp_angle.atom_id_3"]},"_chem_comp_angle.atom_id_2":{"_item_description.description":["              The ID of the second of the three atoms that define the angle.\n               The second atom is taken to be the apex of the angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_angle.atom_id_2"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_angle.atom_id_1","_chem_comp_angle.atom_id_3"]},"_chem_comp_angle.atom_id_3":{"_item_description.description":["              The ID of the third of the three atoms that define the angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_angle.atom_id_3"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_angle.atom_id_1","_chem_comp_angle.atom_id_2"]},"_chem_comp_angle.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_angle.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_angle.value_angle":{"_item_description.description":["              The value that should be taken as the target value for the angle\n               associated with the specified atoms, expressed in degrees."],"_item.name":["_chem_comp_angle.value_angle"],"_item.category_id":["chem_comp_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_chem_comp_angle.value_angle_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_chem_comp_angle.value_angle_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_angle.value_angle."],"_item.name":["_chem_comp_angle.value_angle_esd"],"_item.category_id":["chem_comp_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_chem_comp_angle.value_angle"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_chem_comp_angle.value_dist":{"_item_description.description":["              The value that should be taken as the target value for the angle\n               associated with the specified atoms, expressed as the distance\n               between the atoms specified by _chem_comp_angle.atom_id_1 and\n               _chem_comp_angle.atom_id_3."],"_item.name":["_chem_comp_angle.value_dist"],"_item.category_id":["chem_comp_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_angle.value_dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_angle.value_dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_angle.value_dist."],"_item.name":["_chem_comp_angle.value_dist_esd"],"_item.category_id":["chem_comp_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_angle.value_dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_comp_atom":{"_category.description":["              Data items in the CHEM_COMP_ATOM category record details about\n               the atoms in a chemical component. Specifying the atomic\n               coordinates for the components in this category is an\n               alternative to specifying the structure of the component\n               via bonds, angles, planes etc. in the appropriate\n               CHEM_COMP subcategories."],"_category.id":["chem_comp_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_atom.comp_id","_chem_comp_atom.atom_id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_atom.comp_id\n    _chem_comp_atom.atom_id\n    _chem_comp_atom.type_symbol\n    _chem_comp_atom.substruct_code\n    _chem_comp_atom.model_Cartn_x\n    _chem_comp_atom.model_Cartn_y\n    _chem_comp_atom.model_Cartn_z\n      phe  N    N  main   1.20134   0.84658   0.00000\n      phe  CA   C  main   0.00000   0.00000   0.00000\n      phe  C    C  main  -1.25029   0.88107   0.00000\n      phe  O    O  main  -2.18525   0.66029  -0.78409\n      phe  CB   C  side   0.00662  -1.03603   1.11081\n      phe  CG   C  side   0.03254  -0.49711   2.50951\n      phe  CD1  C  side  -1.15813  -0.12084   3.13467\n      phe  CE1  C  side  -1.15720   0.38038   4.42732\n      phe  CZ   C  side   0.05385   0.51332   5.11032\n      phe  CE2  C  side   1.26137   0.11613   4.50975\n      phe  CD2  C  side   1.23668  -0.38351   3.20288\n      val  N    N  main   1.20134   0.84658   0.00000\n      val  CA   C  main   0.00000   0.00000   0.00000\n      val  C    C  main  -1.25029   0.88107   0.00000\n      val  O    O  main  -2.18525   0.66029  -0.78409\n      val  CB   C  side   0.05260  -0.99339   1.17429\n      val  CG1  C  side  -0.13288  -0.31545   2.52668\n      val  CG2  C  side  -0.94265  -2.12930   0.99811"]},"_chem_comp_atom.alt_atom_id":{"_item_description.description":["              An alternative identifier for the atom. This data item would be\n               used in cases where alternative nomenclatures exist for labelling\n               atoms in a group."],"_item.name":["_chem_comp_atom.alt_atom_id"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_type.code":["line"]},"_chem_comp_atom.atom_id":{"_item_description.description":["              The value of _chem_comp_atom.atom_id must uniquely identify\n               each atom in each monomer in the CHEM_COMP_ATOM list.\n\n               The atom identifiers need not be unique over all atoms in the\n               data block; they need only be unique for each atom in a\n               component.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_chem_comp_atom.atom_id","_atom_site.label_atom_id","_chem_comp_angle.atom_id_1","_chem_comp_angle.atom_id_2","_chem_comp_angle.atom_id_3","_chem_comp_bond.atom_id_1","_chem_comp_bond.atom_id_2","_chem_comp_chir.atom_id","_chem_comp_chir_atom.atom_id","_chem_comp_plane_atom.atom_id","_chem_comp_tor.atom_id_1","_chem_comp_tor.atom_id_2","_chem_comp_tor.atom_id_3","_chem_comp_tor.atom_id_4","_geom_angle.atom_site_label_atom_id_1","_geom_angle.atom_site_label_atom_id_2","_geom_angle.atom_site_label_atom_id_3","_geom_bond.atom_site_label_atom_id_1","_geom_bond.atom_site_label_atom_id_2","_geom_contact.atom_site_label_atom_id_1","_geom_contact.atom_site_label_atom_id_2","_geom_hbond.atom_site_label_atom_id_A","_geom_hbond.atom_site_label_atom_id_D","_geom_hbond.atom_site_label_atom_id_H","_geom_torsion.atom_site_label_atom_id_1","_geom_torsion.atom_site_label_atom_id_2","_geom_torsion.atom_site_label_atom_id_3","_geom_torsion.atom_site_label_atom_id_4","_struct_conn.ptnr1_label_atom_id","_struct_conn.ptnr2_label_atom_id","_struct_sheet_hbond.range_1_beg_label_atom_id","_struct_sheet_hbond.range_1_end_label_atom_id","_struct_sheet_hbond.range_2_beg_label_atom_id","_struct_sheet_hbond.range_2_end_label_atom_id","_struct_site_gen.label_atom_id"],"_item.category_id":["chem_comp_atom","atom_site","chem_comp_angle","chem_comp_angle","chem_comp_angle","chem_comp_bond","chem_comp_bond","chem_comp_chir","chem_comp_chir_atom","chem_comp_plane_atom","chem_comp_tor","chem_comp_tor","chem_comp_tor","chem_comp_tor","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_conn","struct_conn","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_hbond","struct_site_gen"],"_item.mandatory_code":["yes","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","no","no","no","no","no","no","no","no","no","no","no","no","no","no","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_atom_site.label_atom_id","_chem_comp_angle.atom_id_1","_chem_comp_angle.atom_id_2","_chem_comp_angle.atom_id_3","_chem_comp_bond.atom_id_1","_chem_comp_bond.atom_id_2","_chem_comp_chir.atom_id","_chem_comp_chir_atom.atom_id","_chem_comp_plane_atom.atom_id","_chem_comp_tor.atom_id_1","_chem_comp_tor.atom_id_2","_chem_comp_tor.atom_id_3","_chem_comp_tor.atom_id_4","_geom_angle.atom_site_label_atom_id_1","_geom_angle.atom_site_label_atom_id_2","_geom_angle.atom_site_label_atom_id_3","_geom_bond.atom_site_label_atom_id_1","_geom_bond.atom_site_label_atom_id_2","_geom_contact.atom_site_label_atom_id_1","_geom_contact.atom_site_label_atom_id_2","_geom_hbond.atom_site_label_atom_id_A","_geom_hbond.atom_site_label_atom_id_D","_geom_hbond.atom_site_label_atom_id_H","_geom_torsion.atom_site_label_atom_id_1","_geom_torsion.atom_site_label_atom_id_2","_geom_torsion.atom_site_label_atom_id_3","_geom_torsion.atom_site_label_atom_id_4","_struct_conn.ptnr1_label_atom_id","_struct_conn.ptnr2_label_atom_id","_struct_sheet_hbond.range_1_beg_label_atom_id","_struct_sheet_hbond.range_1_end_label_atom_id","_struct_sheet_hbond.range_2_beg_label_atom_id","_struct_sheet_hbond.range_2_end_label_atom_id","_struct_site_gen.label_atom_id"],"_item_linked.parent_name":["_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id"],"_item_type.code":["atcode"]},"_chem_comp_atom.charge":{"_item_description.description":["              The net integer charge assigned to this atom. This is the\n               formal charge assignment normally found in chemical diagrams."],"_item.name":["_chem_comp_atom.charge"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_default.value":["0"],"_item_range.maximum":["8","8","-8"],"_item_range.minimum":["8","-8","-8"],"_item_type.code":["int"],"_item_examples.case":["1","-1"],"_item_examples.detail":["for an ammonium nitrogen","for a chloride ion"]},"_chem_comp_atom.model_cartn_x":{"_item_description.description":["              The x component of the coordinates for this atom in this\n               component specified as orthogonal angstroms. The choice of\n               reference axis frame for the coordinates is arbitrary.\n\n               The set of coordinates input for the entity here is intended to\n               correspond to the atomic model used to generate restraints for\n               structure refinement, not to atom sites in the ATOM_SITE\n               list."],"_item.name":["_chem_comp_atom.model_Cartn_x"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_y","_chem_comp_atom.model_Cartn_z"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_x_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_atom.model_cartn_x_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_atom.model_Cartn_x."],"_item.name":["_chem_comp_atom.model_Cartn_x_esd"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_y_esd","_chem_comp_atom.model_Cartn_z_esd"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_x"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_chem_comp_atom.model_cartn_y":{"_item_description.description":["              The y component of the coordinates for this atom in this\n               component specified as orthogonal angstroms. The choice of\n               reference axis frame for the coordinates is arbitrary.\n\n               The set of coordinates input for the entity here is intended to\n               correspond to the atomic model used to generate restraints for\n               structure refinement, not to atom sites in the ATOM_SITE\n               list."],"_item.name":["_chem_comp_atom.model_Cartn_y"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_x","_chem_comp_atom.model_Cartn_z"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_y_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_atom.model_cartn_y_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_atom.model_Cartn_y."],"_item.name":["_chem_comp_atom.model_Cartn_y_esd"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_x_esd","_chem_comp_atom.model_Cartn_z_esd"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_y"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_chem_comp_atom.model_cartn_z":{"_item_description.description":["              The z component of the coordinates for this atom in this\n               component specified as orthogonal angstroms. The choice of\n               reference axis frame for the coordinates is arbitrary.\n\n               The set of coordinates input for the entity here is intended to\n               correspond to the atomic model used to generate restraints for\n               structure refinement, not to atom sites in the ATOM_SITE\n               list."],"_item.name":["_chem_comp_atom.model_Cartn_z"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_x","_chem_comp_atom.model_Cartn_y"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_z_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_atom.model_cartn_z_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_atom.model_Cartn_z."],"_item.name":["_chem_comp_atom.model_Cartn_z_esd"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_x_esd","_chem_comp_atom.model_Cartn_y_esd"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_z"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_chem_comp_atom.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_atom.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_atom.partial_charge":{"_item_description.description":["              The partial charge assigned to this atom."],"_item.name":["_chem_comp_atom.partial_charge"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_chem_comp_atom.substruct_code":{"_item_description.description":["              This data item assigns the atom to a substructure of the\n               component, if appropriate."],"_item.name":["_chem_comp_atom.substruct_code"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["main","side","base","phos","sugar","none"],"_item_enumeration.detail":["main chain of an amino acid","side chain of an amino acid","base of a nucleic acid","phosphate of a nucleic acid","sugar of a nucleic acid","not appropriate for this monomer"]},"_chem_comp_atom.type_symbol":{"_item_description.description":["              This data item is a pointer to _atom_type.symbol in the\n               ATOM_TYPE category."],"_item.name":["_chem_comp_atom.type_symbol"],"_item.mandatory_code":["yes"]},"chem_comp_bond":{"_category.description":["              Data items in the CHEM_COMP_BOND category record details about\n               the bonds between atoms in a chemical component. Target values\n               may be specified as bond orders, as a distance between the two\n               atoms, or both."],"_category.id":["chem_comp_bond"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_bond.comp_id","_chem_comp_bond.atom_id_1","_chem_comp_bond.atom_id_2"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_bond.comp_id\n    _chem_comp_bond.atom_id_1\n    _chem_comp_bond.atom_id_2\n    _chem_comp_bond.value_order\n      phe  N    CA   sing\n      phe  CA   C    sing\n      phe  C    O    doub\n      phe  CB   CA   sing\n      phe  CB   CG   sing\n      phe  CG   CD1  arom\n      phe  CD1  CE1  arom\n      phe  CE1  CZ   arom\n      phe  CZ   CE2  arom\n      phe  CE2  CD2  arom\n      phe  CD2  CG   arom\n      val  N    CA   sing\n      val  CA   C    sing\n      val  C    O    doub\n      val  CB   CA   sing\n      val  CB   CG1  sing\n      val  CB   CG2  sing"]},"_chem_comp_bond.atom_id_1":{"_item_description.description":["              The ID of the first of the two atoms that define the bond.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_bond.atom_id_1"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_bond.atom_id_2"]},"_chem_comp_bond.atom_id_2":{"_item_description.description":["              The ID of the second of the two atoms that define the bond.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_bond.atom_id_2"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_bond.atom_id_1"]},"_chem_comp_bond.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_bond.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_bond.value_order":{"_item_description.description":["              The value that should be taken as the target for the chemical\n               bond associated with the specified atoms, expressed as a bond\n               order."],"_item.name":["_chem_comp_bond.value_order"],"_item.category_id":["chem_comp_bond"],"_item.mandatory_code":["no"],"_item_default.value":["sing"],"_item_type.code":["ucode"],"_item_enumeration.value":["sing","doub","trip","quad","arom","poly","delo","pi"],"_item_enumeration.detail":["single bond","double bond","triple bond","quadruple bond","aromatic bond","polymeric bond","delocalized double bond","pi bond"]},"_chem_comp_bond.value_dist":{"_item_description.description":["              The value that should be taken as the target for the chemical\n               bond associated with the specified atoms, expressed as a\n               distance."],"_item.name":["_chem_comp_bond.value_dist"],"_item.category_id":["chem_comp_bond"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_bond.value_dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_bond.value_dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_bond.value_dist."],"_item.name":["_chem_comp_bond.value_dist_esd"],"_item.category_id":["chem_comp_bond"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_bond.value_dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_comp_chir":{"_category.description":["              Data items in the CHEM_COMP_CHIR category provide details about\n               the chiral centres in a chemical component. The atoms bonded\n               to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM\n               category."],"_category.id":["chem_comp_chir"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_chir.comp_id","_chem_comp_chir.id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_chir.comp_id\n    _chem_comp_chir.id\n    _chem_comp_chir.atom_id\n      phe  phe1  CA\n      val  val1  CA\n    # - - - - data truncated for brevity - - - -"]},"_chem_comp_chir.atom_id":{"_item_description.description":["              The ID of the atom that is a chiral centre.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_chir.atom_id"],"_item.mandatory_code":["yes"]},"_chem_comp_chir.atom_config":{"_item_description.description":["              The chiral configuration of the atom that is a chiral centre."],"_item.name":["_chem_comp_chir.atom_config"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["R","S"],"_item_enumeration.detail":["absolute configuration R","absolute configuration S"]},"_chem_comp_chir.id":{"_item_description.description":["              The value of _chem_comp_chir.id must uniquely identify a record\n               in the CHEM_COMP_CHIR list."],"_item.name":["_chem_comp_chir.id","_chem_comp_chir_atom.chir_id"],"_item.category_id":["chem_comp_chir","chem_comp_chir_atom"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_comp_chir_atom.chir_id"],"_item_linked.parent_name":["_chem_comp_chir.id"],"_item_type.code":["code"]},"_chem_comp_chir.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_chir.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_chir.number_atoms_all":{"_item_description.description":["              The total number of atoms bonded to the atom specified by\n               _chem_comp_chir.atom_id."],"_item.name":["_chem_comp_chir.number_atoms_all"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_comp_chir.number_atoms_nh":{"_item_description.description":["              The number of non-hydrogen atoms bonded to the atom specified by\n               _chem_comp_chir.atom_id."],"_item.name":["_chem_comp_chir.number_atoms_nh"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_comp_chir.volume_flag":{"_item_description.description":["              A flag to indicate whether a chiral volume should match the\n               standard value in both magnitude and sign, or in magnitude only."],"_item.name":["_chem_comp_chir.volume_flag"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["sign","nosign"],"_item_enumeration.detail":["match magnitude and sign","match magnitude only"]},"_chem_comp_chir.volume_three":{"_item_description.description":["              The chiral volume, V~c~, for chiral centres that involve a chiral\n               atom bonded to three non-hydrogen atoms and one hydrogen atom.\n\n               V~c~ = V1 * (V2 X V3)\n\n               V1 = the vector distance from the atom specified by\n                    _chem_comp_chir.atom_id to the first atom in the\n                    CHEM_COMP_CHIR_ATOM list\n               V2 = the vector distance from the atom specified by\n                    _chem_comp_chir.atom_id to the second atom in the\n                    CHEM_COMP_CHIR_ATOM list\n               V3 = the vector distance from the atom specified by\n                    _chem_comp_chir.atom_id to the third atom in the\n                    CHEM_COMP_CHIR_ATOM list\n               *  = the vector dot product\n               X  = the vector cross product"],"_item.name":["_chem_comp_chir.volume_three"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_related.related_name":["_chem_comp_chir.volume_three_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_cubed"]},"_chem_comp_chir.volume_three_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_chir.volume_three."],"_item.name":["_chem_comp_chir.volume_three_esd"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_related.related_name":["_chem_comp_chir.volume_three"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms_cubed"]},"chem_comp_chir_atom":{"_category.description":["              Data items in the CHEM_COMP_CHIR_ATOM category enumerate the\n               atoms bonded to a chiral atom within a chemical component."],"_category.id":["chem_comp_chir_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_chir_atom.chir_id","_chem_comp_chir_atom.atom_id","_chem_comp_chir_atom.comp_id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_chir_atom.comp_id\n    _chem_comp_chir_atom.chir_id\n    _chem_comp_chir_atom.atom_id\n      phe  1  N\n      phe  1  C\n      phe  1  CB\n      val  1  N\n      val  1  C\n      val  1  CB\n   # - - - - data truncated for brevity - - - -"]},"_chem_comp_chir_atom.atom_id":{"_item_description.description":["              The ID of an atom bonded to the chiral atom.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_chir_atom.atom_id"],"_item.mandatory_code":["yes"]},"_chem_comp_chir_atom.chir_id":{"_item_description.description":["              This data item is a pointer to _chem_comp_chir.id in the\n               CHEM_COMP_CHIR category."],"_item.name":["_chem_comp_chir_atom.chir_id"],"_item.mandatory_code":["yes"]},"_chem_comp_chir_atom.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the\n               CHEM_COMP category."],"_item.name":["_chem_comp_chir_atom.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_chir_atom.dev":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of the position of this atom from the plane defined by\n               all of the atoms in the plane."],"_item.name":["_chem_comp_chir_atom.dev"],"_item.category_id":["chem_comp_chir_atom"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_comp_link":{"_category.description":["              Data items in the CHEM_COMP_LINK category give details about\n               the links between chemical components."],"_category.id":["chem_comp_link"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_link.link_id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_comp_link.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the\n               CHEM_LINK category."],"_item.name":["_chem_comp_link.link_id"],"_item.mandatory_code":["yes"]},"_chem_comp_link.details":{"_item_description.description":["              A description of special aspects of a link between\n               chemical components in the structure."],"_item.name":["_chem_comp_link.details"],"_item.category_id":["chem_comp_link"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_chem_comp_link.type_comp_1":{"_item_description.description":["              The type of the first of the two components joined by the\n               link.\n\n               This data item is a pointer to _chem_comp.type in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_link.type_comp_1"],"_item.mandatory_code":["yes"]},"_chem_comp_link.type_comp_2":{"_item_description.description":["              The type of the second of the two components joined by the\n               link.\n\n               This data item is a pointer to _chem_comp.type in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_link.type_comp_2"],"_item.mandatory_code":["yes"]},"chem_comp_plane":{"_category.description":["              Data items in the CHEM_COMP_PLANE category provide identifiers\n               for the planes in a chemical component.  The atoms in the plane\n               are specified in the CHEM_COMP_PLANE_ATOM category."],"_category.id":["chem_comp_plane"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_plane.comp_id","_chem_comp_plane.id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_plane.comp_id\n    _chem_comp_plane.id\n      phe  phe1"]},"_chem_comp_plane.id":{"_item_description.description":["              The value of _chem_comp_plane.id must uniquely identify a record\n               in the CHEM_COMP_PLANE list."],"_item.name":["_chem_comp_plane.id","_chem_comp_plane_atom.plane_id"],"_item.category_id":["chem_comp_plane","chem_comp_plane_atom"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_comp_plane_atom.plane_id"],"_item_linked.parent_name":["_chem_comp_plane.id"],"_item_type.code":["code"]},"_chem_comp_plane.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_plane.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_plane.number_atoms_all":{"_item_description.description":["              The total number of atoms in the plane."],"_item.name":["_chem_comp_plane.number_atoms_all"],"_item.category_id":["chem_comp_plane"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_comp_plane.number_atoms_nh":{"_item_description.description":["              The number of non-hydrogen atoms in the plane."],"_item.name":["_chem_comp_plane.number_atoms_nh"],"_item.category_id":["chem_comp_plane"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"chem_comp_plane_atom":{"_category.description":["              Data items in the CHEM_COMP_PLANE_ATOM category enumerate the\n               atoms in a plane within a chemical component."],"_category.id":["chem_comp_plane_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_plane_atom.plane_id","_chem_comp_plane_atom.atom_id","_chem_comp_plane_atom.comp_id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_plane_atom.plane_id\n    _chem_comp_plane_atom.comp_id\n    _chem_comp_plane_atom.atom_id\n      phe1  phe  CB\n      phe1  phe  CG\n      phe1  phe  CD1\n      phe1  phe  CE1\n      phe1  phe  CZ\n      phe1  phe  CE2\n      phe1  phe  CD2"]},"_chem_comp_plane_atom.atom_id":{"_item_description.description":["              The ID of an atom involved in the plane.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_plane_atom.atom_id"],"_item.mandatory_code":["yes"]},"_chem_comp_plane_atom.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_plane_atom.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_plane_atom.plane_id":{"_item_description.description":["              This data item is a pointer to _chem_comp_plane.id in the\n               CHEM_COMP_PLANE category."],"_item.name":["_chem_comp_plane_atom.plane_id"],"_item.mandatory_code":["yes"]},"_chem_comp_plane_atom.dist_esd":{"_item_description.description":["              This data item is the standard deviation of the\n               out-of-plane distance for this atom."],"_item.name":["_chem_comp_plane_atom.dist_esd"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_comp_tor":{"_category.description":["              Data items in the CHEM_COMP_TOR category record details about\n               the torsion angles in a chemical component. As torsion angles\n               can have more than one target value, the target values are\n               specified in the CHEM_COMP_TOR_VALUE category."],"_category.id":["chem_comp_tor"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_tor.comp_id","_chem_comp_tor.id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_tor.comp_id\n    _chem_comp_tor.id\n    _chem_comp_tor.atom_id_1\n    _chem_comp_tor.atom_id_2\n    _chem_comp_tor.atom_id_3\n    _chem_comp_tor.atom_id_4\n      phe  phe_chi1   N    CA   CB   CG\n      phe  phe_chi2   CA   CB   CG   CD1\n      phe  phe_ring1  CB   CG   CD1  CE1\n      phe  phe_ring2  CB   CG   CD2  CE2\n      phe  phe_ring3  CG   CD1  CE1  CZ\n      phe  phe_ring4  CD1  CE1  CZ   CE2\n      phe  phe_ring5  CE1  CZ   CE2  CD2"]},"_chem_comp_tor.atom_id_1":{"_item_description.description":["              The ID of the first of the four atoms that define the torsion\n               angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_tor.atom_id_1"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_tor.atom_id_2","_chem_comp_tor.atom_id_3","_chem_comp_tor.atom_id_4"]},"_chem_comp_tor.atom_id_2":{"_item_description.description":["              The ID of the second of the four atoms that define the torsion\n               angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_tor.atom_id_2"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_tor.atom_id_1","_chem_comp_tor.atom_id_3","_chem_comp_tor.atom_id_4"]},"_chem_comp_tor.atom_id_3":{"_item_description.description":["              The ID of the third of the four atoms that define the torsion\n               angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_tor.atom_id_3"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_tor.atom_id_1","_chem_comp_tor.atom_id_2","_chem_comp_tor.atom_id_4"]},"_chem_comp_tor.atom_id_4":{"_item_description.description":["              The ID of the fourth of the four atoms that define the torsion\n               angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_tor.atom_id_4"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_tor.atom_id_1","_chem_comp_tor.atom_id_2","_chem_comp_tor.atom_id_3"]},"_chem_comp_tor.id":{"_item_description.description":["              The value of _chem_comp_tor.id must uniquely identify a\n               record in the CHEM_COMP_TOR list."],"_item.name":["_chem_comp_tor.id","_chem_comp_tor_value.tor_id"],"_item.category_id":["chem_comp_tor","chem_comp_tor_value"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_comp_tor_value.tor_id"],"_item_linked.parent_name":["_chem_comp_tor.id"],"_item_type.code":["code"]},"_chem_comp_tor.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_tor.comp_id"],"_item.mandatory_code":["yes"]},"chem_comp_tor_value":{"_category.description":["              Data items in the CHEM_COMP_TOR_VALUE category record details\n               about the target values for the torsion angles enumerated in the\n               CHEM_COMP_TOR list. Target values may be specified as angles\n               in degrees, as a distance between the first and fourth atoms, or\n               both."],"_category.id":["chem_comp_tor_value"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_tor_value.tor_id","_chem_comp_tor_value.comp_id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_tor_value.tor_id\n    _chem_comp_tor_value.comp_id\n    _chem_comp_tor_value.angle\n    _chem_comp_tor_value.dist\n      phe_chi1   phe  -60.0  2.88\n      phe_chi1   phe  180.0  3.72\n      phe_chi1   phe   60.0  2.88\n      phe_chi2   phe   90.0  3.34\n      phe_chi2   phe  -90.0  3.34\n      phe_ring1  phe  180.0  3.75\n      phe_ring2  phe  180.0  3.75\n      phe_ring3  phe    0.0  2.80\n      phe_ring4  phe    0.0  2.80\n      phe_ring5  phe    0.0  2.80"]},"_chem_comp_tor_value.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp_atom.comp_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_tor_value.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_tor_value.tor_id":{"_item_description.description":["              This data item is a pointer to _chem_comp_tor.id in the\n               CHEM_COMP_TOR category."],"_item.name":["_chem_comp_tor_value.tor_id"],"_item.mandatory_code":["yes"]},"_chem_comp_tor_value.angle":{"_item_description.description":["              A value that should be taken as a potential target value for the\n               torsion angle associated with the specified atoms, expressed in\n               degrees."],"_item.name":["_chem_comp_tor_value.angle"],"_item.category_id":["chem_comp_tor_value"],"_item.mandatory_code":["yes"],"_item_range.maximum":["180.0","180.0","-180.0"],"_item_range.minimum":["180.0","-180.0","-180.0"],"_item_related.related_name":["_chem_comp_tor_value.angle_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_chem_comp_tor_value.angle_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_tor_value.angle."],"_item.name":["_chem_comp_tor_value.angle_esd"],"_item.category_id":["chem_comp_tor_value"],"_item.mandatory_code":["yes"],"_item_range.maximum":["180.0","180.0","-180.0"],"_item_range.minimum":["180.0","-180.0","-180.0"],"_item_related.related_name":["_chem_comp_tor_value.angle"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_chem_comp_tor_value.dist":{"_item_description.description":["              A value that should be taken as a potential target value for the\n               torsion angle associated with the specified atoms, expressed as\n               the distance between the atoms specified by\n               _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the\n               referenced record in the CHEM_COMP_TOR list. Note that the\n               torsion angle cannot be fully specified by a distance (for\n               instance, a torsion angle of -60  degree will yield the same\n               distance as a 60 degree angle). However, the distance\n               specification can be useful for refinement in situations\n               in which the angle is already close to the desired value."],"_item.name":["_chem_comp_tor_value.dist"],"_item.category_id":["chem_comp_tor_value"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_tor_value.dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_tor_value.dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_tor_value.dist."],"_item.name":["_chem_comp_tor_value.dist_esd"],"_item.category_id":["chem_comp_tor_value"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_tor_value.dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_link":{"_category.description":["              Data items in the CHEM_LINK category give details about\n               the links between chemical components."],"_category.id":["chem_link"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link.id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link.id":{"_item_description.description":["              The value of _chem_link.id must uniquely identify each\n               item in the CHEM_LINK list."],"_item.name":["_chem_link.id","_chem_link_angle.link_id","_chem_link_bond.link_id","_chem_link_chir.link_id","_chem_link_plane.link_id","_chem_link_tor.link_id","_chem_comp_link.link_id","_entity_link.link_id"],"_item.category_id":["chem_link","chem_link_angle","chem_link_bond","chem_link_chir","chem_link_plane","chem_link_tor","chem_comp_link","entity_link"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_chem_link_angle.link_id","_chem_link_bond.link_id","_chem_link_chir.link_id","_chem_link_plane.link_id","_chem_link_tor.link_id","_chem_comp_link.link_id","_entity_link.link_id"],"_item_linked.parent_name":["_chem_link.id","_chem_link.id","_chem_link.id","_chem_link.id","_chem_link.id","_chem_link.id","_chem_link.id"],"_item_type.code":["code"],"_item_examples.case":["peptide","oligosaccharide 1,4","DNA"]},"_chem_link.details":{"_item_description.description":["              A description of special aspects of a link between\n               chemical components in the structure."],"_item.name":["_chem_link.details"],"_item.category_id":["chem_link"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"chem_link_angle":{"_category.description":["              Data items in the CHEM_LINK_ANGLE category record details\n               about angles in a link between chemical components."],"_category.id":["chem_link_angle"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_angle.link_id","_chem_link_angle.atom_id_1","_chem_link_angle.atom_id_2","_chem_link_angle.atom_id_3"],"_category_group.id":["inclusive_group","chem_link_group"],"_category_examples.detail":["\n    Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47,\n                392-400] as interpreted by J. P. Priestle (1995). Consistent\n                Stereochemical Dictionaries for Refinement and Model\n                Building. CCP4 Daresbury Study Weekend,\n                DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury\n                Laboratory."],"_category_examples.case":["\n    loop_\n    _chem_link_angle.link_id\n    _chem_link_angle.value_angle\n    _chem_link_angle.value_angle_esd\n    _chem_link_angle.atom_id_1\n    _chem_link_angle.atom_1_comp_id\n    _chem_link_angle.atom_id_2\n    _chem_link_angle.atom_2_comp_id\n    _chem_link_angle.atom_id_3\n    _chem_link_angle.atom_3_comp_id\n     PEPTIDE  111.2  2.8  N  1  CA 1  C  1\n     PEPTIDE  120.8  1.7  CA 1  C  1  O  1\n     PEPTIDE  116.2  2.0  CA 1  C  1  N  2\n     PEPTIDE  123.0  1.6  O  1  C  1  N  2\n     PEPTIDE  121.7  1.8  C  1  N  2  CA 2"]},"_chem_link_angle.atom_1_comp_id":{"_item_description.description":["              This data item indicates whether atom 1 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_angle.atom_1_comp_id"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_angle.atom_2_comp_id","_chem_link_angle.atom_3_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_angle.atom_2_comp_id":{"_item_description.description":["              This data item indicates whether atom 2 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_angle.atom_2_comp_id"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_angle.atom_1_comp_id","_chem_link_angle.atom_3_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_angle.atom_3_comp_id":{"_item_description.description":["              This data item indicates whether atom 3 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_angle.atom_3_comp_id"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_angle.atom_1_comp_id","_chem_link_angle.atom_2_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_angle.atom_id_1":{"_item_description.description":["              The ID of the first of the three atoms that define the angle.\n\n               An atom with this ID must exist in the component of the type\n               specified by _chem_comp_link.type_comp_1 (or\n               _chem_comp_link.type_comp_2, where the appropriate data item\n               is indicated by the value of _chem_comp_angle.atom_1_comp_id)."],"_item.name":["_chem_link_angle.atom_id_1"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_angle.atom_id_2","_chem_link_angle.atom_id_3"],"_item_type.code":["code"]},"_chem_link_angle.atom_id_2":{"_item_description.description":["              The ID of the second of the three atoms that define the angle.\n               The second atom is taken to be the apex of the angle.\n\n               An atom with this ID must exist in the component of the type\n               specified by _chem_comp_link.type_comp_1 (or\n               _chem_comp_link.type_comp_2, where the appropriate data item\n               is indicated by the value of _chem_comp_angle.atom_2_comp_id)."],"_item.name":["_chem_link_angle.atom_id_2"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_angle.atom_id_1","_chem_link_angle.atom_id_3"],"_item_type.code":["code"]},"_chem_link_angle.atom_id_3":{"_item_description.description":["              The ID of the third of the three atoms that define the angle.\n\n               An atom with this ID must exist in the component of the type\n               specified by _chem_comp_link.type_comp_1 (or\n               _chem_comp_link.type_comp_2, where the appropriate data item\n              is indicated by the value of _chem_comp_angle.atom_3_comp_id)."],"_item.name":["_chem_link_angle.atom_id_3"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_angle.atom_id_1","_chem_link_angle.atom_id_2"],"_item_type.code":["code"]},"_chem_link_angle.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the CHEM_LINK\n               category."],"_item.name":["_chem_link_angle.link_id"],"_item.mandatory_code":["yes"]},"_chem_link_angle.value_angle":{"_item_description.description":["              The value that should be taken as the target value for the angle\n               associated with the specified atoms, expressed in degrees."],"_item.name":["_chem_link_angle.value_angle"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_chem_link_angle.value_angle_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_chem_link_angle.value_angle_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_link_angle.value_angle."],"_item.name":["_chem_link_angle.value_angle_esd"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_chem_link_angle.value_angle"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_chem_link_angle.value_dist":{"_item_description.description":["              The value that should be taken as the target value for the angle\n               associated with the specified atoms, expressed as the distance\n               between the atoms specified by _chem_comp_angle.atom_id_1 and\n               _chem_comp_angle.atom_id_3."],"_item.name":["_chem_link_angle.value_dist"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_angle.value_dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_link_angle.value_dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_angle.value_dist."],"_item.name":["_chem_link_angle.value_dist_esd"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_angle.value_dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_link_bond":{"_category.description":["              Data items in the CHEM_LINK_BOND category record details about\n               bonds in a link between components in the chemical structure."],"_category.id":["chem_link_bond"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_bond.link_id","_chem_link_bond.atom_id_1","_chem_link_bond.atom_id_2"],"_category_group.id":["inclusive_group","chem_link_group"],"_category_examples.detail":["\n    Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47,\n                392-400] as interpreted by J. P. Priestle (1995). Consistent\n                Stereochemical Dictionaries for Refinement and Model\n                Building. CCP4 Daresbury Study Weekend,\n                DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury\n                Laboratory."],"_category_examples.case":["\n    loop_\n    _chem_link_bond.link_id\n    _chem_link_bond.value_dist\n    _chem_link_bond.value_dist_esd\n    _chem_link_bond.atom_id_1\n    _chem_link_bond.atom_1_comp_id\n    _chem_link_bond.atom_id_2\n    _chem_link_bond.atom_2_comp_id\n     PEPTIDE  1.458  0.019  N  1  CA 1\n     PEPTIDE  1.525  0.021  CA 1  C  1\n     PEPTIDE  1.329  0.014  C  1  N  2\n     PEPTIDE  1.231  0.020  C  1  O  1"]},"_chem_link_bond.atom_1_comp_id":{"_item_description.description":["              This data item indicates whether atom 1 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_bond.atom_1_comp_id"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_bond.atom_2_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_bond.atom_2_comp_id":{"_item_description.description":["              This data item indicates whether atom 2 is found in the first\n               or the second of the two chemical components connected by\n               the link."],"_item.name":["_chem_link_bond.atom_2_comp_id"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_bond.atom_1_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_bond.atom_id_1":{"_item_description.description":["              The ID of the first of the two atoms that define the bond.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the\n               linkage sense."],"_item.name":["_chem_link_bond.atom_id_1"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_bond.atom_id_2"],"_item_type.code":["code"]},"_chem_link_bond.atom_id_2":{"_item_description.description":["              The ID of the second of the two atoms that define the bond.\n\n               As this data item does not point to a specific atom in a\n               specific component, it is not a child in the linkage sense."],"_item.name":["_chem_link_bond.atom_id_2"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_bond.atom_id_1"],"_item_type.code":["code"]},"_chem_link_bond.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the CHEM_LINK\n               category."],"_item.name":["_chem_link_bond.link_id"],"_item.mandatory_code":["yes"]},"_chem_link_bond.value_dist":{"_item_description.description":["              The value that should be taken as the target for the chemical\n               bond associated with the specified atoms, expressed as a\n               distance."],"_item.name":["_chem_link_bond.value_dist"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_bond.value_dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_link_bond.value_dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_link_bond.value_dist."],"_item.name":["_chem_link_bond.value_dist_esd"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_bond.value_dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_chem_link_bond.value_order":{"_item_description.description":["              The value that should be taken as the target for the chemical\n               bond associated with the specified atoms, expressed as a bond\n               order."],"_item.name":["_chem_link_bond.value_order"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["no"],"_item_default.value":["sing"],"_item_type.code":["ucode"],"_item_enumeration.value":["sing","doub","trip","quad","arom","poly","delo","pi"],"_item_enumeration.detail":["single bond","double bond","triple bond","quadruple bond","aromatic bond","polymeric bond","delocalized double bond","pi bond"]},"chem_link_chir":{"_category.description":["              Data items in the CHEM_LINK_CHIR category provide details about\n               the chiral centres in a link between two chemical components.\n               The atoms bonded to the chiral atom are specified in the\n               CHEM_LINK_CHIR_ATOM category."],"_category.id":["chem_link_chir"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_chir.link_id","_chem_link_chir.id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_chir.atom_comp_id":{"_item_description.description":["              This data item indicates whether the chiral atom is found in the\n               first or the second of the two components connected by the\n               link."],"_item.name":["_chem_link_chir.atom_comp_id"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_chir.atom_id":{"_item_description.description":["              The ID of the atom that is a chiral centre.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_chir.atom_id"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_chem_link_chir.atom_config":{"_item_description.description":["              The chiral configuration of the atom that is a chiral centre."],"_item.name":["_chem_link_chir.atom_config"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["R","S"],"_item_enumeration.detail":["absolute configuration R","absolute configuration S"]},"_chem_link_chir.id":{"_item_description.description":["              The value of _chem_link_chir.id must uniquely identify a record\n               in the CHEM_LINK_CHIR list."],"_item.name":["_chem_link_chir.id","_chem_link_chir_atom.chir_id"],"_item.category_id":["chem_link_chir","chem_link_chir_atom"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_link_chir_atom.chir_id"],"_item_linked.parent_name":["_chem_link_chir.id"],"_item_type.code":["code"]},"_chem_link_chir.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the CHEM_LINK\n               category."],"_item.name":["_chem_link_chir.link_id"],"_item.mandatory_code":["yes"]},"_chem_link_chir.number_atoms_all":{"_item_description.description":["              The total number of atoms bonded to the atom specified by\n               _chem_link_chir.atom_id."],"_item.name":["_chem_link_chir.number_atoms_all"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_link_chir.number_atoms_nh":{"_item_description.description":["              The number of non-hydrogen atoms bonded to the atom specified by\n               _chem_link_chir.atom_id."],"_item.name":["_chem_link_chir.number_atoms_nh"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_link_chir.volume_flag":{"_item_description.description":["              A flag to indicate whether a chiral volume should match the\n               standard value in both magnitude and sign, or in magnitude only."],"_item.name":["_chem_link_chir.volume_flag"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["sign","nosign"],"_item_enumeration.detail":["match magnitude and sign","match magnitude only"]},"_chem_link_chir.volume_three":{"_item_description.description":["              The chiral volume, V(c), for chiral centres that involve a chiral\n               atom bonded to three non-hydrogen atoms and one hydrogen atom.\n\n               V~c~ = V1 * (V2 X V3)\n\n               V1 = the vector distance from the atom specified by\n                    _chem_link_chir.atom_id to the first atom in the\n                    CHEM_LINK_CHIR_ATOM list\n               V2 = the vector distance from the atom specified by\n                    _chem_link_chir.atom_id to the second atom in the\n                    CHEM_LINK_CHIR_ATOM list\n               V3 = the vector distance from the atom specified by\n                    _chem_link_chir.atom_id to the third atom in the\n                    CHEM_LINK_CHIR_ATOM list\n               *  = the vector dot product\n               X  = the vector cross product"],"_item.name":["_chem_link_chir.volume_three"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_related.related_name":["_chem_link_chir.volume_three_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_cubed"]},"_chem_link_chir.volume_three_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_link_chir.volume_three."],"_item.name":["_chem_link_chir.volume_three_esd"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_related.related_name":["_chem_link_chir.volume_three"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms_cubed"]},"chem_link_chir_atom":{"_category.description":["              Data items in the CHEM_LINK_CHIR_ATOM category enumerate the\n               atoms bonded to a chiral atom in a link between two\n               chemical components."],"_category.id":["chem_link_chir_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_chir_atom.chir_id","_chem_link_chir_atom.atom_id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_chir_atom.atom_comp_id":{"_item_description.description":["              This data item indicates whether the atom bonded to a chiral\n               atom is found in the first or the second of the two components\n               connected by the link."],"_item.name":["_chem_link_chir_atom.atom_comp_id"],"_item.category_id":["chem_link_chir_atom"],"_item.mandatory_code":["no"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_chir_atom.atom_id":{"_item_description.description":["              The ID of an atom bonded to the chiral atom.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_chir_atom.atom_id"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_chem_link_chir_atom.chir_id":{"_item_description.description":["              This data item is a pointer to _chem_link_chir.id in the\n               CHEM_LINK_CHIR category."],"_item.name":["_chem_link_chir_atom.chir_id"],"_item.mandatory_code":["yes"]},"_chem_link_chir_atom.dev":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of the position of this atom from the plane defined by\n               all of the atoms in the plane."],"_item.name":["_chem_link_chir_atom.dev"],"_item.category_id":["chem_link_chir_atom"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_link_plane":{"_category.description":["              Data items in the CHEM_LINK_PLANE category provide identifiers\n               for the planes in a link between two chemical components.\n               The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM\n               category."],"_category.id":["chem_link_plane"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_plane.link_id","_chem_link_plane.id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_plane.id":{"_item_description.description":["              The value of _chem_link_plane.id must uniquely identify a record\n               in the CHEM_LINK_PLANE list."],"_item.name":["_chem_link_plane.id","_chem_link_plane_atom.plane_id"],"_item.category_id":["chem_link_plane","chem_link_plane_atom"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_link_plane_atom.plane_id"],"_item_linked.parent_name":["_chem_link_plane.id"],"_item_type.code":["code"]},"_chem_link_plane.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the CHEM_LINK\n               category."],"_item.name":["_chem_link_plane.link_id"],"_item.mandatory_code":["yes"]},"_chem_link_plane.number_atoms_all":{"_item_description.description":["              The total number of atoms in the plane."],"_item.name":["_chem_link_plane.number_atoms_all"],"_item.category_id":["chem_link_plane"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_link_plane.number_atoms_nh":{"_item_description.description":["              The number of non-hydrogen atoms in the plane."],"_item.name":["_chem_link_plane.number_atoms_nh"],"_item.category_id":["chem_link_plane"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"chem_link_plane_atom":{"_category.description":["              Data items in the CHEM_LINK_PLANE_ATOM category enumerate the\n               atoms in a plane in a link between two chemical components."],"_category.id":["chem_link_plane_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_plane_atom.plane_id","_chem_link_plane_atom.atom_id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_plane_atom.atom_comp_id":{"_item_description.description":["              This data item indicates whether the atom in a plane is found in\n               the first or the second of the two components connected by the\n               link."],"_item.name":["_chem_link_plane_atom.atom_comp_id"],"_item.category_id":["chem_link_plane_atom"],"_item.mandatory_code":["no"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_plane_atom.atom_id":{"_item_description.description":["              The ID of an atom involved in the plane.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_plane_atom.atom_id"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_chem_link_plane_atom.plane_id":{"_item_description.description":["              This data item is a pointer to _chem_link_plane.id in the\n               CHEM_LINK_PLANE category."],"_item.name":["_chem_link_plane_atom.plane_id"],"_item.mandatory_code":["yes"]},"chem_link_tor":{"_category.description":["              Data items in the CHEM_LINK_TOR category record details about\n               the torsion angles in a link between two chemical components.\n               As torsion angles can have more than one target value, the\n               target values are specified in the CHEM_LINK_TOR_VALUE category."],"_category.id":["chem_link_tor"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_tor.link_id","_chem_link_tor.id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_tor.atom_1_comp_id":{"_item_description.description":["              This data item indicates whether atom 1 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_tor.atom_1_comp_id"],"_item.category_id":["chem_link_tor"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_tor.atom_2_comp_id","_chem_link_tor.atom_3_comp_id","_chem_link_tor.atom_4_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_tor.atom_2_comp_id":{"_item_description.description":["              This data item indicates whether atom 2 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_tor.atom_2_comp_id"],"_item.category_id":["chem_link_tor"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_tor.atom_1_comp_id","_chem_link_tor.atom_3_comp_id","_chem_link_tor.atom_4_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_tor.atom_3_comp_id":{"_item_description.description":["              This data item indicates whether atom 3 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_tor.atom_3_comp_id"],"_item.category_id":["chem_link_tor"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_tor.atom_1_comp_id","_chem_link_tor.atom_2_comp_id","_chem_link_tor.atom_4_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_tor.atom_4_comp_id":{"_item_description.description":["              This data item indicates whether atom 4 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_tor.atom_4_comp_id"],"_item.category_id":["chem_link_tor"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_tor.atom_1_comp_id","_chem_link_tor.atom_2_comp_id","_chem_link_tor.atom_3_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_tor.atom_id_1":{"_item_description.description":["              The ID of the first of the four atoms that define the torsion\n               angle.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_tor.atom_id_1"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_tor.atom_id_2","_chem_link_tor.atom_id_3","_chem_link_tor.atom_id_4"],"_item_type.code":["code"]},"_chem_link_tor.atom_id_2":{"_item_description.description":["              The ID of the second of the four atoms that define the torsion\n               angle.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_tor.atom_id_2"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_tor.atom_id_1","_chem_link_tor.atom_id_3","_chem_link_tor.atom_id_4"],"_item_type.code":["code"]},"_chem_link_tor.atom_id_3":{"_item_description.description":["              The ID of the third of the four atoms that define the torsion\n               angle.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_tor.atom_id_3"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_tor.atom_id_1","_chem_link_tor.atom_id_2","_chem_link_tor.atom_id_4"],"_item_type.code":["code"]},"_chem_link_tor.atom_id_4":{"_item_description.description":["              The ID of the fourth of the four atoms that define the torsion\n               angle.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_tor.atom_id_4"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_tor.atom_id_1","_chem_link_tor.atom_id_2","_chem_link_tor.atom_id_3"],"_item_type.code":["code"]},"_chem_link_tor.id":{"_item_description.description":["              The value of _chem_link_tor.id must uniquely identify a\n               record in the CHEM_LINK_TOR list."],"_item.name":["_chem_link_tor.id","_chem_link_tor_value.tor_id"],"_item.category_id":["chem_link_tor","chem_link_tor_value"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_link_tor_value.tor_id"],"_item_linked.parent_name":["_chem_link_tor.id"],"_item_type.code":["code"]},"_chem_link_tor.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the CHEM_LINK\n               category."],"_item.name":["_chem_link_tor.link_id"],"_item.mandatory_code":["yes"]},"chem_link_tor_value":{"_category.description":["              Data items in the CHEM_LINK_TOR_VALUE category record details\n               about the target values for the torsion angles enumerated in the\n               CHEM_LINK_TOR list. Target values may be specified as angles\n               in degrees, as a distance between the first and fourth atoms, or\n               both."],"_category.id":["chem_link_tor_value"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_tor_value.tor_id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_tor_value.tor_id":{"_item_description.description":["              This data item is a pointer to _chem_link_tor.id in the\n               CHEM_LINK_TOR category."],"_item.name":["_chem_link_tor_value.tor_id"],"_item.mandatory_code":["yes"]},"_chem_link_tor_value.angle":{"_item_description.description":["              A value that should be taken as a potential target value for the\n               torsion angle associated with the specified atoms, expressed in\n               degrees."],"_item.name":["_chem_link_tor_value.angle"],"_item.category_id":["chem_link_tor_value"],"_item.mandatory_code":["yes"],"_item_range.maximum":["180.0","180.0","-180.0"],"_item_range.minimum":["180.0","-180.0","-180.0"],"_item_related.related_name":["_chem_link_tor_value.angle_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_chem_link_tor_value.angle_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_link_tor_value.angle."],"_item.name":["_chem_link_tor_value.angle_esd"],"_item.category_id":["chem_link_tor_value"],"_item.mandatory_code":["yes"],"_item_range.maximum":["180.0","180.0","-180.0"],"_item_range.minimum":["180.0","-180.0","-180.0"],"_item_related.related_name":["_chem_link_tor_value.angle"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_chem_link_tor_value.dist":{"_item_description.description":["              A value that should be taken as a potential target value for the\n               torsion angle associated with the specified atoms, expressed as\n               the distance between the atoms specified by\n               _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the\n               referenced record in the CHEM_LINK_TOR list. Note that the\n               torsion angle cannot be fully specified by a distance (for\n               instance, a torsion angle of -60 degree will yield the same\n               distance as a 60 degree angle). However, the distance\n               specification can be useful for refinement in situations in\n               which the angle is already close to the desired value."],"_item.name":["_chem_link_tor_value.dist"],"_item.category_id":["chem_link_tor_value"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_tor_value.dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_link_tor_value.dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_link_tor_value.dist."],"_item.name":["_chem_link_tor_value.dist_esd"],"_item.category_id":["chem_link_tor_value"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_tor_value.dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chemical":{"_category.description":["              Data items in the CHEMICAL category would not in general be\n               used in a macromolecular CIF. See instead the ENTITY data\n               items.\n\n               Data items in the CHEMICAL category record details about the\n               composition and chemical properties of the compounds. The\n               formula data items must agree with those that specify the\n               density, unit-cell and Z values."],"_category.id":["chemical"],"_category.mandatory_code":["no"],"_category_key.name":["_chemical.entry_id"],"_category_group.id":["inclusive_group","chemical_group"],"_category_examples.detail":["\n    Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan\n                [Acta Cryst. (1996), C52, 765-767]."],"_category_examples.case":["\n    _chemical.entry_id        '9597gaus'\n    _chemical.name_systematic\n      trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)"]},"_chemical.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_chemical.entry_id"],"_item.mandatory_code":["yes"]},"_chemical.compound_source":{"_item_description.description":["              Description of the source of the compound under study, or of the\n               parent  molecule if a simple derivative is studied. This includes\n               the place of discovery for minerals or the actual source of a\n               natural product."],"_item.name":["_chemical.compound_source"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_compound_source"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["From Norilsk (USSR)","Extracted from the bark of Cinchona Naturalis"]},"_chemical.melting_point":{"_item_description.description":["              The temperature in kelvins at which the crystalline solid changes\n               to a liquid."],"_item.name":["_chemical.melting_point"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_melting_point"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"_chemical.name_common":{"_item_description.description":["              Trivial name by which the compound is commonly known."],"_item.name":["_chemical.name_common"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_name_common"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["1-bromoestradiol"]},"_chemical.name_mineral":{"_item_description.description":["              Mineral name accepted by the International Mineralogical\n               Association. Use only for natural minerals. See also\n               _chemical.compound_source."],"_item.name":["_chemical.name_mineral"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_name_mineral"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["chalcopyrite"]},"_chemical.name_structure_type":{"_item_description.description":["              Commonly used structure-type name. Usually only applied to\n               minerals or inorganic compounds."],"_item.name":["_chemical.name_structure_type"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_name_structure_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["perovskite","sphalerite","A15"]},"_chemical.name_systematic":{"_item_description.description":["              IUPAC or Chemical Abstracts full name of the compound."],"_item.name":["_chemical.name_systematic"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_name_systematic"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["1-bromoestra-1,3,5(10)-triene-3,17\\b-diol"]},"chemical_conn_atom":{"_category.description":["              Data items in the CHEMICAL_CONN_ATOM category would not, in\n               general, be used in a macromolecular CIF. See instead the\n               ENTITY data items.\n\n               Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND\n               categories record details about the two-dimensional (2D)\n               chemical structure of the molecular species. They allow\n               a 2D chemical diagram to be reconstructed for use in a\n               publication or in a database search for structural and\n               substructural relationships.\n\n               The CHEMICAL_CONN_ATOM data items provide information about the\n               chemical properties of the atoms in the structure. In cases\n               where crystallographic and molecular symmetry elements coincide,\n               they must also contain symmetry-generated atoms, so that the\n               CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always\n               describe a complete chemical entity."],"_category.id":["chemical_conn_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chemical_conn_atom.number"],"_category_group.id":["inclusive_group","chemical_group"],"_category_examples.detail":["\n    Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &\n                bin Shawkataly [Acta Cryst. (1996), C52, 951-953]."],"_category_examples.case":["\n    loop_\n    _chemical_conn_atom.number\n    _chemical_conn_atom.type_symbol\n    _chemical_conn_atom.display_x\n    _chemical_conn_atom.display_y\n    _chemical_conn_atom.NCA\n    _chemical_conn_atom.NH\n        1   S    .39  .81   1   0\n        2   S    .39  .96   2   0\n        3   N    .14  .88   3   0\n        4   C    .33  .88   3   0\n        5   C    .11  .96   2   2\n        6   C    .03  .96   2   2\n        7   C    .03  .80   2   2\n        8   C    .11  .80   2   2\n        9   S    .54  .81   1   0\n        10  S    .54  .96   2   0\n        11  N    .80  .88   3   0\n        12  C    .60  .88   3   0\n        13  C    .84  .96   2   2\n        14  C    .91  .96   2   2\n        15  C    .91  .80   2   2\n        16  C    .84  .80   2   2"]},"_chemical_conn_atom.charge":{"_item_description.description":["              The net integer charge assigned to this atom. This is the\n               formal charge assignment normally found in chemical diagrams."],"_item.name":["_chemical_conn_atom.charge"],"_item.category_id":["chemical_conn_atom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_atom_charge"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["0"],"_item_range.maximum":["8","8","-8"],"_item_range.minimum":["8","-8","-8"],"_item_type.code":["int"],"_item_examples.case":["1","-1"],"_item_examples.detail":["for an ammonium nitrogen","for a chloride ion"]},"_chemical_conn_atom.display_x":{"_item_description.description":["              The 2D Cartesian x coordinate of the position of this atom in a\n               recognizable chemical diagram. The coordinate origin is at the\n               lower left corner, the x axis is horizontal and the y axis\n               is vertical. The coordinates must lie in the range 0.0 to 1.0.\n               These coordinates can be obtained from projections of a suitable\n               uncluttered view of the molecular structure."],"_item.name":["_chemical_conn_atom.display_x"],"_item.category_id":["chemical_conn_atom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_atom_display_x"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_chemical_conn_atom.display_y"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"]},"_chemical_conn_atom.display_y":{"_item_description.description":["              The 2D Cartesian y coordinate of the position of this atom in a\n               recognizable chemical diagram. The coordinate origin is at the\n               lower left corner, the x axis is horizontal and the y axis\n               is vertical. The coordinates must lie in the range 0.0 to 1.0.\n               These coordinates can be obtained from projections of a suitable\n               uncluttered view of the molecular structure."],"_item.name":["_chemical_conn_atom.display_y"],"_item.category_id":["chemical_conn_atom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_atom_display_y"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_chemical_conn_atom.display_x"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"]},"_chemical_conn_atom.nca":{"_item_description.description":["              The number of connected atoms excluding terminal hydrogen atoms."],"_item.name":["_chemical_conn_atom.NCA"],"_item.category_id":["chemical_conn_atom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_atom_NCA"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_chemical_conn_atom.nh":{"_item_description.description":["              The total number of hydrogen atoms attached to this atom,\n               regardless of whether they are included in the refinement or\n               the ATOM_SITE list. This number is the same as\n               _atom_site.attached_hydrogens only if none of the hydrogen\n               atoms appear in the ATOM_SITE list."],"_item.name":["_chemical_conn_atom.NH"],"_item.category_id":["chemical_conn_atom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_atom_NH"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_chemical_conn_atom.number":{"_item_description.description":["              The chemical sequence number to be associated with this atom.\n               Within an ATOM_SITE list, this number must match one of\n               the _atom_site.chemical_conn_number values."],"_item.name":["_chemical_conn_atom.number","_atom_site.chemical_conn_number","_chemical_conn_bond.atom_1","_chemical_conn_bond.atom_2"],"_item.category_id":["chemical_conn_atom","atom_site","chemical_conn_bond","chemical_conn_bond"],"_item.mandatory_code":["yes","no","yes","yes"],"_item_aliases.alias_name":["_chemical_conn_atom_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_atom_site.chemical_conn_number","_chemical_conn_bond.atom_1","_chemical_conn_bond.atom_2"],"_item_linked.parent_name":["_chemical_conn_atom.number","_chemical_conn_atom.number","_chemical_conn_atom.number"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_chemical_conn_atom.type_symbol":{"_item_description.description":["              This data item is a pointer to _atom_type.symbol in the\n               ATOM_TYPE category."],"_item.name":["_chemical_conn_atom.type_symbol"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_chemical_conn_atom_type_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"chemical_conn_bond":{"_category.description":["              Data items in the CHEMICAL_CONN_BOND category would not, in\n               general, be used in a macromolecular CIF. See instead the\n               ENTITY data items.\n\n               Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND\n               categories record details about the two-dimensional (2D)\n               chemical structure of the molecular species. They allow a\n               2D chemical diagram to be reconstructed for use in a\n               publication or in a database search for structural and\n               substructural relationships.\n\n               The CHEMICAL_CONN_BOND data items specify the connections\n               between the atoms in the CHEMICAL_CONN_ATOM list and the nature\n               of the chemical bond between these atoms."],"_category.id":["chemical_conn_bond"],"_category.mandatory_code":["no"],"_category_key.name":["_chemical_conn_bond.atom_1","_chemical_conn_bond.atom_2"],"_category_group.id":["inclusive_group","chemical_group"],"_category_examples.detail":["\n    Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &\n                bin Shawkataly [Acta Cryst. (1996), C52, 951-953]."],"_category_examples.case":["\n    loop_\n    _chemical_conn_bond.atom_1\n    _chemical_conn_bond.atom_2\n    _chemical_conn_bond.type\n       4     1     doub     4     3     sing\n       4     2     sing     5     3     sing\n       6     5     sing     7     6     sing\n       8     7     sing     8     3     sing\n       10    2     sing     12    9     doub\n       12    11    sing     12    10    sing\n       13    11    sing     14    13    sing\n       15    14    sing     16    15    sing\n       16    11    sing     17    5     sing\n       18    5     sing     19    6     sing\n       20    6     sing     21    7     sing\n       22    7     sing     23    8     sing\n       24    8     sing     25    13    sing\n       26    13    sing     27    14    sing\n       28    14    sing     29    15    sing\n       30    15    sing     31    16    sing\n       32    16    sing"]},"_chemical_conn_bond.atom_1":{"_item_description.description":["              This data item is a pointer to _chemical_conn_atom.number in the\n               CHEMICAL_CONN_ATOM category."],"_item.name":["_chemical_conn_bond.atom_1"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_chemical_conn_bond_atom_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_chemical_conn_bond.atom_2"]},"_chemical_conn_bond.atom_2":{"_item_description.description":["              This data item is a pointer to _chemical_conn_atom.number in the\n               CHEMICAL_CONN_ATOM category."],"_item.name":["_chemical_conn_bond.atom_2"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_chemical_conn_bond_atom_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_chemical_conn_bond.atom_1"]},"_chemical_conn_bond.type":{"_item_description.description":["              The chemical bond type associated with the connection between\n               the two sites _chemical_conn_bond.atom_1 and\n               _chemical_conn_bond.atom_2."],"_item.name":["_chemical_conn_bond.type"],"_item.category_id":["chemical_conn_bond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_bond_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["sing"],"_item_type.code":["ucode"],"_item_enumeration.value":["sing","doub","trip","quad","arom","poly","delo","pi"],"_item_enumeration.detail":["single bond","double bond","triple bond","quadruple bond","aromatic bond","polymeric bond","delocalized double bond","pi bond"]},"chemical_formula":{"_category.description":["              Data items in the CHEMICAL_FORMULA category would not, in\n               general, be used in a macromolecular CIF. See instead the\n               ENTITY data items.\n\n               Data items in the CHEMICAL_FORMULA category specify the\n               composition and chemical properties of the compound. The formula\n               data items must agree with those that specify the density,\n               unit-cell and Z values.\n\n               The following rules apply to the construction of the data items\n               _chemical_formula.analytical, _chemical_formula.structural and\n               _chemical_formula.sum. For the data item\n               _chemical_formula.moiety, the formula construction is broken up\n               into residues or moieties, i.e. groups of atoms that form a\n               molecular unit or molecular ion. The rules given below apply\n               within each moiety but different requirements apply to the way\n               that moieties are connected (see _chemical_formula.moiety).\n\n               (1) Only recognized element symbols may be used.\n\n               (2) Each element symbol is followed by a 'count' number. A count\n                  of '1' may be omitted.\n\n               (3) A space or parenthesis must separate each cluster of (element\n                  symbol + count).\n\n               (4) Where a group of elements is enclosed in parentheses, the\n                  multiplier for the group must follow the closing parenthesis.\n                  That is, all element and group multipliers are assumed to be\n                  printed as subscripted numbers. (An exception to this rule\n                  exists for _chemical_formula.moiety formulae where pre- and\n                  post-multipliers are permitted for molecular units.)\n\n               (5) Unless the elements are ordered in a manner that corresponds\n                  to their chemical structure, as in\n                  _chemical_formula.structural, the order of the elements within\n                  any group or moiety should be:  C, then H, then the other\n                  elements in alphabetical order of their symbol. This is the\n                  'Hill' system used by Chemical Abstracts. This ordering is\n                  used in _chemical_formula.moiety and _chemical_formula.sum."],"_category.id":["chemical_formula"],"_category.mandatory_code":["no"],"_category_key.name":["_chemical_formula.entry_id"],"_category_group.id":["inclusive_group","chemical_group"],"_category_examples.detail":["\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).\n                Acta Cryst. C47, 2276-2277]."],"_category_examples.case":["\n    _chemical_formula.entry_id          'TOZ'\n    _chemical_formula.moiety            'C18 H25 N O3'\n    _chemical_formula.sum               'C18 H25 N O3'\n    _chemical_formula.weight            303.40"]},"_chemical_formula.analytical":{"_item_description.description":["              Formula determined by standard chemical analysis including trace\n               elements. See the CHEMICAL_FORMULA category description for\n               rules for writing chemical formulae. Parentheses are used only\n               for standard uncertainties (estimated standard deviations)."],"_item.name":["_chemical_formula.analytical"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_analytical"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Fe2.45(2)  Ni1.60(3)  S4"]},"_chemical_formula.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_chemical_formula.entry_id"],"_item.mandatory_code":["yes"]},"_chemical_formula.iupac":{"_item_description.description":["              Formula expressed in conformance with IUPAC rules for inorganic\n               and metal-organic compounds where these conflict with the rules\n               for any other CHEMICAL_FORMULA entries. Typically used for\n               formatting a formula in accordance with journal rules. This\n               should appear in the data block in addition to the most\n               appropriate of the other CHEMICAL_FORMULA data names.\n\n               Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry.\n                    Oxford: Blackwell Scientific Publications."],"_item.name":["_chemical_formula.iupac"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_iupac"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H"]},"_chemical_formula.moiety":{"_item_description.description":["              Formula with each discrete bonded residue or ion shown as a\n               separate moiety. See the CHEMICAL_FORMULA category description\n               for rules for writing chemical formulae. In addition to the\n               general formulae requirements, the following rules apply:\n                  (1) Moieties are separated by commas ','.\n                  (2) The order of elements within a moiety follows general rule\n                     (5) in the CHEMICAL_FORMULA category description.\n                  (3) Parentheses are not used within moieties but may surround\n                     a moiety. Parentheses may not be nested.\n                  (4) Charges should be placed at the end of the moiety. The\n                     charge '+' or '-' may be preceded by a numerical multiplier\n                     and should be separated from the last (element symbol +\n                     count) by a space. Pre- or post-multipliers may be used for\n                     individual moieties."],"_item.name":["_chemical_formula.moiety"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_moiety"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["C7 H4 Cl Hg N O3 S","C12 H17 N4 O S 1+, C6 H2 N3 O7 1-","C12 H16 N2 O6, 5(H2 O1)","(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)"]},"_chemical_formula.structural":{"_item_description.description":["              See the CHEMICAL_FORMULA category description for the rules for\n               writing chemical formulae for inorganics, organometallics, metal\n               complexes etc., in which bonded groups are preserved as\n               discrete entities within parentheses, with post-multipliers as\n               required. The order of the elements should give as much\n               information as possible about the chemical structure.\n               Parentheses may be used and nested as required. This formula\n               should correspond to the structure as actually reported, i.e.\n               trace elements not included in atom-type and atom-site data\n               should not be included in this formula (see also\n               _chemical_formula.analytical)."],"_item.name":["_chemical_formula.structural"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_structural"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Ca ((Cl O3)2 O)2 (H2 O)6","(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2"]},"_chemical_formula.sum":{"_item_description.description":["              See the CHEMICAL_FORMULA category description for the rules\n               for writing chemical formulae in which all discrete bonded\n               residues and ions are summed over the constituent elements,\n               following the ordering given in general rule (5) in the\n               CHEMICAL_FORMULA category description. Parentheses are not\n               normally used."],"_item.name":["_chemical_formula.sum"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_sum"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["C18 H19 N7 O8 S"]},"_chemical_formula.weight":{"_item_description.description":["              Formula mass in daltons. This mass should correspond to the\n               formulae given under _chemical_formula.structural,\n               _chemical_formula.moiety or _chemical_formula.sum and,\n               together with the Z value and cell parameters, should\n               yield the density given as _exptl_crystal.density_diffrn."],"_item.name":["_chemical_formula.weight"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_weight"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"_chemical_formula.weight_meas":{"_item_description.description":["              Formula mass in daltons measured by a non-diffraction experiment."],"_item.name":["_chemical_formula.weight_meas"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_weight_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"citation":{"_category.description":["              Data items in the CITATION category record details about the\n               literature cited as being relevant to the contents of the data\n               block."],"_category.id":["citation"],"_category.mandatory_code":["no"],"_category_key.name":["_citation.id"],"_category_group.id":["inclusive_group","citation_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _citation.id\n    _citation.coordinate_linkage\n    _citation.title\n    _citation.country\n    _citation.journal_abbrev\n    _citation.journal_volume\n    _citation.journal_issue\n    _citation.page_first\n    _citation.page_last\n    _citation.year\n    _citation.journal_id_ASTM\n    _citation.journal_id_ISSN\n    _citation.journal_id_CSD\n    _citation.book_title\n    _citation.book_publisher\n    _citation.book_id_ISBN\n    _citation.details\n      primary  yes\n    ; Crystallographic analysis of a complex between human\n      immunodeficiency virus type 1 protease and acetyl-pepstatin\n      at 2.0-Angstroms resolution.\n    ;\n      US  'J. Biol. Chem.'  265  .  14209  14219  1990\n      HBCHA3  0021-9258  071  .  .  .\n    ; The publication that directly relates to this coordinate\n      set.\n    ;\n      2  no\n    ; Three-dimensional structure of aspartyl-protease from human\n      immunodeficiency virus HIV-1.\n    ;\n      UK  'Nature'  337  .  615  619  1989\n      NATUAS  0028-0836  006  .  .  .\n    ; Determination of the structure of the unliganded enzyme.\n    ;\n      3 no\n    ; Crystallization of the aspartylprotease from human\n      immunodeficiency virus, HIV-1.\n    ;\n      US  'J. Biol. Chem.'  264  .  1919  1921  1989\n      HBCHA3  0021-9258  071  .  .  .\n    ; Crystallization of the unliganded enzyme.\n    ;\n      4 no\n    ; Human immunodeficiency virus protease. Bacterial expression\n      and characterization of the purified aspartic protease.\n    ;\n      US  'J. Biol. Chem.'  264  .  2307  2312  1989\n      HBCHA3  0021-9258  071  .  .  .\n    ; Expression and purification of the enzyme.\n    ;"]},"_citation.abstract":{"_item_description.description":["              Abstract for the citation. This is used most when the\n               citation is extracted from a bibliographic database that\n               contains full text or abstract information."],"_item.name":["_citation.abstract"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_abstract"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_citation.abstract_id_cas":{"_item_description.description":["              The Chemical Abstracts Service (CAS) abstract identifier;\n               relevant for journal articles."],"_item.name":["_citation.abstract_id_CAS"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_abstract_id_CAS"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_citation.book_id_isbn":{"_item_description.description":["              The International Standard Book Number (ISBN) code assigned to\n               the book cited; relevant for books or book chapters."],"_item.name":["_citation.book_id_ISBN"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_book_id_ISBN"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.book_publisher":{"_item_description.description":["              The name of the publisher of the citation; relevant\n               for books or book chapters."],"_item.name":["_citation.book_publisher"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_book_publisher"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["John Wiley and Sons"]},"_citation.book_publisher_city":{"_item_description.description":["              The location of the publisher of the citation; relevant\n               for books or book chapters."],"_item.name":["_citation.book_publisher_city"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_book_publisher_city"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["London"]},"_citation.book_title":{"_item_description.description":["              The title of the book in which the citation appeared; relevant\n               for books or book chapters."],"_item.name":["_citation.book_title"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_book_title"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_citation.coordinate_linkage":{"_item_description.description":["              _citation.coordinate_linkage states whether this citation\n               is concerned with precisely the set of coordinates given in the\n               data block. If, for instance, the publication described the same\n               structure, but the coordinates had undergone further refinement\n               prior to the creation of the data block, the value of this data\n               item would be 'no'."],"_item.name":["_citation.coordinate_linkage"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_coordinate_linkage"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["citation unrelated to current coordinates","abbreviation for \"no\"","citation related to current coordinates","abbreviation for \"yes\""]},"_citation.country":{"_item_description.description":["              The country of publication; relevant for books\n               and book chapters."],"_item.name":["_citation.country"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_country"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.database_id_medline":{"_item_description.description":["              Accession number used by Medline to categorize a specific\n               bibliographic entry."],"_item.name":["_citation.database_id_Medline"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_database_id_Medline"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"],"_item_examples.case":["89064067"]},"_citation.details":{"_item_description.description":["              A description of special aspects of the relationship\n               of the contents of the data block to the literature item cited."],"_item.name":["_citation.details"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 citation relates to this precise\n                                  coordinate set","                                 citation relates to earlier low-resolution\n                                  structure","                                 citation relates to further refinement of\n                                  structure reported in citation 2"]},"_citation.id":{"_item_description.description":["              The value of _citation.id must uniquely identify a record in the\n               CITATION list.\n\n               The _citation.id 'primary' should be used to indicate the\n               citation that the author(s) consider to be the most pertinent to\n               the contents of the data block.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_citation.id","_citation_author.citation_id","_citation_editor.citation_id","_software.citation_id"],"_item.category_id":["citation","citation_author","citation_editor","software"],"_item.mandatory_code":["yes","yes","yes","no"],"_item_aliases.alias_name":["_citation_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_citation_author.citation_id","_citation_editor.citation_id","_software.citation_id"],"_item_linked.parent_name":["_citation.id","_citation.id","_citation.id"],"_item_type.code":["code"],"_item_examples.case":["primary","1","2"]},"_citation.journal_abbrev":{"_item_description.description":["              Abbreviated name of the cited journal as given in the\n               Chemical Abstracts Service Source Index."],"_item.name":["_citation.journal_abbrev"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_abbrev"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["J. Mol. Biol."]},"_citation.journal_id_astm":{"_item_description.description":["              The American Society for Testing and Materials (ASTM) code\n               assigned to the journal cited (also referred to as the CODEN\n               designator of the Chemical Abstracts Service); relevant for\n               journal articles."],"_item.name":["_citation.journal_id_ASTM"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_id_ASTM"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.journal_id_csd":{"_item_description.description":["              The Cambridge Structural Database (CSD) code assigned to the\n               journal cited; relevant for journal articles. This is also the\n               system used at the Protein Data Bank (PDB)."],"_item.name":["_citation.journal_id_CSD"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_id_CSD"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["0070"]},"_citation.journal_id_issn":{"_item_description.description":["              The International Standard Serial Number (ISSN) code assigned to\n               the journal cited; relevant for journal articles."],"_item.name":["_citation.journal_id_ISSN"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_id_ISSN"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.journal_full":{"_item_description.description":["              Full name of the cited journal; relevant for journal articles."],"_item.name":["_citation.journal_full"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_full"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Journal of Molecular Biology"]},"_citation.journal_issue":{"_item_description.description":["              Issue number of the journal cited; relevant for journal\n               articles."],"_item.name":["_citation.journal_issue"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_issue"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["2"]},"_citation.journal_volume":{"_item_description.description":["              Volume number of the journal cited; relevant for journal\n               articles."],"_item.name":["_citation.journal_volume"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_volume"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["174"]},"_citation.language":{"_item_description.description":["              Language in which the cited article is written."],"_item.name":["_citation.language"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_language"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["German"]},"_citation.page_first":{"_item_description.description":["              The first page of the citation; relevant for journal\n               articles, books and book chapters."],"_item.name":["_citation.page_first"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_page_first"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.page_last":{"_item_description.description":["              The last page of the citation; relevant for journal\n               articles, books and book chapters."],"_item.name":["_citation.page_last"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_page_last"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.title":{"_item_description.description":["              The title of the citation; relevant for journal articles, books\n               and book chapters."],"_item.name":["_citation.title"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_title"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Structure of diferric duck ovotransferrin\n                                  at 2.35 \\%A resolution."]},"_citation.year":{"_item_description.description":["              The year of the citation; relevant for journal articles, books\n               and book chapters."],"_item.name":["_citation.year"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_year"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"],"_item_examples.case":["1984"]},"citation_author":{"_category.description":["              Data items in the CITATION_AUTHOR category record details\n               about the authors associated with the citations in the\n               CITATION list."],"_category.id":["citation_author"],"_category.mandatory_code":["no"],"_category_key.name":["_citation_author.citation_id","_citation_author.name"],"_category_group.id":["inclusive_group","citation_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _citation_author.citation_id\n    _citation_author.ordinal\n    _citation_author.name\n      primary  1  'Fitzgerald, P.M.D.'\n      primary  2  'McKeever, B.M.'\n      primary  3  'Van Middlesworth, J.F.'\n      primary  4  'Springer, J.P.'\n      primary  5  'Heimbach, J.C.'\n      primary  6  'Leu, C.-T.'\n      primary  7  'Herber, W.K.'\n      primary  8  'Dixon, R.A.F.'\n      primary  9  'Darke, P.L.'\n      2        1  'Navia, M.A.'\n      2        2  'Fitzgerald, P.M.D.'\n      2        3  'McKeever, B.M.'\n      2        4  'Leu, C.-T.'\n      2        5  'Heimbach, J.C.'\n      2        6  'Herber, W.K.'\n      2        7  'Sigal, I.S.'\n      2        8  'Darke, P.L.'\n      2        9  'Springer, J.P.'\n      3        1  'McKeever, B.M.'\n      3        2  'Navia, M.A.'\n      3        3  'Fitzgerald, P.M.D.'\n      3        4  'Springer, J.P.'\n      3        5  'Leu, C.-T.'\n      3        6  'Heimbach, J.C.'\n      3        7  'Herber, W.K.'\n      3        8  'Sigal, I.S.'\n      3        9  'Darke, P.L.'\n      4        1  'Darke, P.L.'\n      4        2  'Leu, C.-T.'\n      4        3  'Davis, L.J.'\n      4        4  'Heimbach, J.C.'\n      4        5  'Diehl, R.E.'\n      4        6  'Hill, W.S.'\n      4        7  'Dixon, R.A.F.'\n      4        8  'Sigal, I.S.'"]},"_citation_author.citation_id":{"_item_description.description":["              This data item is a pointer to _citation.id in the CITATION\n               category."],"_item.name":["_citation_author.citation_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_citation_author_citation_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_citation_author.name":{"_item_description.description":["              Name of an author of the citation; relevant for journal\n               articles, books and book chapters.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."],"_item.name":["_citation_author.name"],"_item.category_id":["citation_author"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_citation_author_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"_citation_author.ordinal":{"_item_description.description":["              This data item defines the order of the author's name in the\n               list of authors of a citation."],"_item.name":["_citation_author.ordinal"],"_item.category_id":["citation_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_author_ordinal"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"citation_editor":{"_category.description":["              Data items in the CITATION_EDITOR category record details\n               about the editors associated with the books or book chapters\n               cited in the CITATION list."],"_category.id":["citation_editor"],"_category.mandatory_code":["no"],"_category_key.name":["_citation_editor.citation_id","_citation_editor.name"],"_category_group.id":["inclusive_group","citation_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    loop_\n    _citation_editor.citation_id\n    _citation_editor.name\n      5        'McKeever, B.M.'\n      5        'Navia, M.A.'\n      5        'Fitzgerald, P.M.D.'\n      5        'Springer, J.P.'"]},"_citation_editor.citation_id":{"_item_description.description":["              This data item is a pointer to _citation.id in the CITATION\n               category."],"_item.name":["_citation_editor.citation_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_citation_editor_citation_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_citation_editor.name":{"_item_description.description":["              Names of an editor of the citation; relevant for books and\n               book chapters.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."],"_item.name":["_citation_editor.name"],"_item.category_id":["citation_editor"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_editor_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"_citation_editor.ordinal":{"_item_description.description":["              This data item defines the order of the editor's name in the\n               list of editors of a citation."],"_item.name":["_citation_editor.ordinal"],"_item.category_id":["citation_editor"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_editor_ordinal"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"computing":{"_category.description":["              Data items in the COMPUTING category record details about the\n               computer programs used in the crystal structure analysis.\n\n               Data items in this category would not, in general, be used in\n               a macromolecular CIF.  The category SOFTWARE, which allows\n               a more detailed description of computer programs and\n               their attributes to be given, would be used instead."],"_category.id":["computing"],"_category.mandatory_code":["no"],"_category_key.name":["_computing.entry_id"],"_category_group.id":["inclusive_group","computing_group"],"_category_examples.detail":["\n    Example 1 - Rodr\\'iguez-Romera, Ruiz-P\\'erez & Solans [Acta\n                Cryst. (1996), C52, 1415-1417]."],"_category_examples.case":["\n    _computing.data_collection      'CAD-4 (Enraf-Nonius, 1989)'\n    _computing.cell_refinement      'CAD-4 (Enraf-Nonius, 1989)'\n    _computing.data_reduction       'CFEO (Solans, 1978)'\n    _computing.structure_solution   'SHELXS86 (Sheldrick, 1990)'\n    _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)'\n    _computing.molecular_graphics   'ORTEPII (Johnson, 1976)'\n    _computing.publication_material 'PARST (Nardelli, 1983)'"]},"_computing.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_computing.entry_id"],"_item.mandatory_code":["yes"]},"_computing.cell_refinement":{"_item_description.description":["              Software used for cell refinement.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.cell_refinement"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_cell_refinement"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["CAD4 (Enraf-Nonius, 1989)"]},"_computing.data_collection":{"_item_description.description":["              Software used for data collection.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.data_collection"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_data_collection"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["CAD4 (Enraf-Nonius, 1989)"]},"_computing.data_reduction":{"_item_description.description":["              Software used for data reduction.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.data_reduction"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_data_reduction"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)"]},"_computing.molecular_graphics":{"_item_description.description":["              Software used for molecular graphics.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.molecular_graphics"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_molecular_graphics"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["FRODO (Jones, 1986), ORTEP (Johnson, 1965)"]},"_computing.publication_material":{"_item_description.description":["              Software used for generating material for publication.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.publication_material"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_publication_material"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_computing.structure_refinement":{"_item_description.description":["              Software used for refinement of the structure.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.structure_refinement"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_structure_refinement"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["SHELX85 (Sheldrick, 1985)","X-PLOR (Brunger, 1992)"]},"_computing.structure_solution":{"_item_description.description":["              Software used for solution of the structure.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.structure_solution"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_structure_solution"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["SHELX85 (Sheldrick, 1985)"]},"database":{"_category.description":["              Data items in the DATABASE category have been superseded by\n               data items in the DATABASE_2 category. They are included\n               here only for compliance with older CIFs."],"_category.id":["database"],"_category.mandatory_code":["no"],"_category_key.name":["_database.entry_id"],"_category_group.id":["inclusive_group","compliance_group"]},"_database.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_database.entry_id"],"_item.mandatory_code":["yes"]},"_database.journal_astm":{"_item_description.description":["              The ASTM CODEN designator for a journal as given in the Chemical\n               Source List maintained by the Chemical Abstracts Service."],"_item.name":["_database.journal_ASTM"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_database_journal_ASTM"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_database.journal_csd":{"_item_description.description":["              The journal code used in the Cambridge Structural Database."],"_item.name":["_database.journal_CSD"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_database_journal_CSD"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"database_2":{"_category.description":["              Data items in the DATABASE_2 category record details about the\n               database identifiers of the data block.\n\n               These data items are assigned by database managers and should\n               only appear in a data block if they originate from that source.\n\n               The name of this category, DATABASE_2, arose because the\n               category name DATABASE was already in use in the core CIF\n               dictionary, but was used differently from the way it needed\n               to be used in the mmCIF dictionary. Since CIF data names\n               cannot be changed once they have been adopted, a new category\n               had to be created."],"_category.id":["database_2"],"_category.mandatory_code":["no"],"_category_key.name":["_database_2.database_id","_database_2.database_code"],"_category_group.id":["inclusive_group","database_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _database_2.database_id                'PDB'\n    _database_2.database_code              '5HVP'"]},"_database_2.database_id":{"_item_description.description":["              An abbreviation that identifies the database."],"_item.name":["_database_2.database_id"],"_item.category_id":["database_2"],"_item.mandatory_code":["yes"],"_item_related.related_name":["_database.code_CAS","_database.code_CSD","_database.code_ICSD","_database.code_MDF","_database.code_NBS","_database.code_PDF"],"_item_related.function_code":["replaces","replaces","replaces","replaces","replaces","replaces"],"_item_type.code":["ucode"],"_item_enumeration.value":["CAS","CSD","ICSD","MDF","NDB","NBS","PDB","PDF","RCSB","EBI"],"_item_enumeration.detail":["                                 Chemical Abstracts","                                 Cambridge Structural Database\n                                  (organic and metal-organic compounds)","                                 Inorganic Crystal Structure Database","                                 Metals Data File (metal structures)","                                 Nucleic Acid Database","                                 NBS (NIST) Crystal Data Database\n                                  (lattice parameters)","                                 Protein Data Bank","                                 Powder Diffraction File (JCPDS/ICDD)","                         Research Collaboratory for Structural Bioinformatics","                                 European Bioinformatics Institute"]},"_database_2.database_code":{"_item_description.description":["              The code assigned by the database identified in\n               _database_2.database_id."],"_item.name":["_database_2.database_code"],"_item.category_id":["database_2"],"_item.mandatory_code":["yes"],"_item_related.related_name":["_database.code_CAS","_database.code_CSD","_database.code_ICSD","_database.code_MDF","_database.code_NBS","_database.code_PDF"],"_item_related.function_code":["replaces","replaces","replaces","replaces","replaces","replaces"],"_item_type.code":["line"],"_item_examples.case":["1ABC","ABCDEF"]},"database_pdb_caveat":{"_category.description":["              Data items in the DATABASE_PDB_CAVEAT category record details\n               about features of the data block flagged as 'caveats' by the\n               Protein Data Bank (PDB).\n\n               These data items are included only for consistency with PDB\n               format files. They should appear in a data block only if that\n               data block was created by reformatting a PDB format file."],"_category.id":["database_PDB_caveat"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_caveat.id"],"_category_group.id":["inclusive_group","database_group","pdb_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    loop_\n    _database_PDB_caveat.id\n    _database_PDB_caveat.text\n    1\n    ; THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS\n    ;\n    2\n    ; UNCORRECTABLE AT THIS TIME\n    ;"]},"_database_pdb_caveat.id":{"_item_description.description":["              A unique identifier for the PDB caveat record."],"_item.name":["_database_PDB_caveat.id"],"_item.category_id":["database_PDB_caveat"],"_item.mandatory_code":["yes"],"_item_type.code":["int"]},"_database_pdb_caveat.text":{"_item_description.description":["              The full text of the PDB caveat record."],"_item.name":["_database_PDB_caveat.text"],"_item.category_id":["database_PDB_caveat"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"database_pdb_matrix":{"_category.description":["              The DATABASE_PDB_MATRIX category provides placeholders for\n               transformation matrices and vectors used by the Protein Data\n               Bank (PDB).\n\n               These data items are included only for consistency with older\n               PDB format files. They should appear in a data block only if\n               that data block was created by reformatting a PDB format file."],"_category.id":["database_PDB_matrix"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_matrix.entry_id"],"_category_group.id":["inclusive_group","database_group","pdb_group"]},"_database_pdb_matrix.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_database_PDB_matrix.entry_id"],"_item.mandatory_code":["yes"]},"_database_pdb_matrix.origx[1][1]":{"_item_description.description":["              The [1][1] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[1][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[1][2]":{"_item_description.description":["              The [1][2] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[1][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[1][3]":{"_item_description.description":["              The [1][3] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[1][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[2][1]":{"_item_description.description":["              The [2][1] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[2][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[2][2]":{"_item_description.description":["              The [2][2] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[2][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[2][3]":{"_item_description.description":["              The [2][3] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[2][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[3][1]":{"_item_description.description":["              The [3][1] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[3][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[3][2]":{"_item_description.description":["              The [3][2] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[3][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[3][3]":{"_item_description.description":["              The [3][3] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[3][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx_vector[1]":{"_item_description.description":["              The [1] element of the PDB ORIGX vector."],"_item.name":["_database_PDB_matrix.origx_vector[1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_matrix.origx_vector[2]":{"_item_description.description":["              The [2] element of the PDB ORIGX vector."],"_item.name":["_database_PDB_matrix.origx_vector[2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_matrix.origx_vector[3]":{"_item_description.description":["              The [3] element of the PDB ORIGX vector."],"_item.name":["_database_PDB_matrix.origx_vector[3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[1][1]":{"_item_description.description":["              The [1][1] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[1][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[1][2]":{"_item_description.description":["              The [1][2] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[1][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[1][3]":{"_item_description.description":["              The [1][3] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[1][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[2][1]":{"_item_description.description":["              The [2][1] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[2][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[2][2]":{"_item_description.description":["              The [2][2] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[2][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[2][3]":{"_item_description.description":["              The [2][3] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[2][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[3][1]":{"_item_description.description":["              The [3][1] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[3][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[3][2]":{"_item_description.description":["              The [3][2] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[3][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[3][3]":{"_item_description.description":["              The [3][3] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[3][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale_vector[1]":{"_item_description.description":["              The [1] element of the PDB SCALE vector."],"_item.name":["_database_PDB_matrix.scale_vector[1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_matrix.scale_vector[2]":{"_item_description.description":["              The [2] element of the PDB SCALE vector."],"_item.name":["_database_PDB_matrix.scale_vector[2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_matrix.scale_vector[3]":{"_item_description.description":["              The [3] element of the PDB SCALE vector."],"_item.name":["_database_PDB_matrix.scale_vector[3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"database_pdb_remark":{"_category.description":["              Data items in the DATABASE_PDB_REMARK category record details\n               about the data block as archived by the Protein Data Bank (PDB).\n\n               Some data appearing in PDB REMARK records can be\n               algorithmically extracted into the appropriate data items\n               in the data block.\n\n               These data items are included only for consistency with older\n               PDB format files. They should appear in a data block only if\n               that data block was created by reformatting a PDB format file."],"_category.id":["database_PDB_remark"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_remark.id"],"_category_group.id":["inclusive_group","database_group","pdb_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _database_PDB_remark.id\n    _database_PDB_remark.text\n    3\n    ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J.\n      KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*).  THE R\n      VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION\n      RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I).\n\n      RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF\n      SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED\n      STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE\n      WEIGHTS OF THE CORRESPONDING RESTRAINTS)\n      DISTANCE RESTRAINTS (ANGSTROMS)\n      BOND DISTANCE                            0.018(0.020)\n      ANGLE DISTANCE                           0.038(0.030)\n      PLANAR 1-4 DISTANCE                      0.043(0.040)\n      PLANE RESTRAINT (ANGSTROMS)                0.015(0.020)\n      CHIRAL-CENTER RESTRAINT (ANGSTROMS**3)     0.177(0.150)\n      NON-BONDED CONTACT RESTRAINTS (ANGSTROMS)\n      SINGLE TORSION CONTACT                   0.216(0.500)\n      MULTIPLE TORSION CONTACT                 0.207(0.500)\n      POSSIBLE HYDROGEN BOND                   0.245(0.500)\n      CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES)\n      PLANAR (OMEGA)                             2.6(3.0)\n      STAGGERED                                 17.4(15.0)\n      ORTHONORMAL                               18.1(20.0)\n    ;\n    4\n    ; THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED THE\n      THE CHAIN INDICATORS *A* AND *B*.\n    ;\n    #  - - - - data truncated for brevity - - - -"]},"_database_pdb_remark.id":{"_item_description.description":["              A unique identifier for the PDB remark record."],"_item.name":["_database_PDB_remark.id"],"_item.category_id":["database_PDB_remark"],"_item.mandatory_code":["yes"],"_item_type.code":["int"]},"_database_pdb_remark.text":{"_item_description.description":["              The full text of the PDB remark record."],"_item.name":["_database_PDB_remark.text"],"_item.category_id":["database_PDB_remark"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"database_pdb_rev":{"_category.description":["              Data items in the DATABASE_PDB_REV category record details\n               about the history of the data block as archived by the Protein\n               Data Bank (PDB).\n\n               These data items are assigned by the PDB database managers and\n               should only appear in a data block if they originate from that\n               source."],"_category.id":["database_PDB_rev"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_rev.num"],"_category_group.id":["inclusive_group","database_group","pdb_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _database_PDB_rev.num\n    _database_PDB_rev.author_name\n    _database_PDB_rev.date\n    _database_PDB_rev.date_original\n    _database_PDB_rev.status\n    _database_PDB_rev.mod_type\n      1  'Fitzgerald, Paula M.D' 1991-10-15  1990-04-30\n         'full release'  0"]},"_database_pdb_rev.author_name":{"_item_description.description":["              The name of the person responsible for submitting this revision\n               to the PDB.\n\n               The family name(s) followed by a comma precedes the first\n               name(s) or initial(s)."],"_item.name":["_database_PDB_rev.author_name"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"_database_pdb_rev.date":{"_item_description.description":["              Date the PDB revision took place. Taken from the REVDAT record."],"_item.name":["_database_PDB_rev.date"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["yyyy-mm-dd"]},"_database_pdb_rev.date_original":{"_item_description.description":["              Date the entry first entered the PDB database in the form\n               yyyy-mm-dd. Taken from the PDB HEADER record."],"_item.name":["_database_PDB_rev.date_original"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["yyyy-mm-dd"],"_item_examples.case":["1980-08-21"]},"_database_pdb_rev.mod_type":{"_item_description.description":["              Taken from the REVDAT record. Refer to the Protein Data Bank\n               format description at\n            http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html\n               for details."],"_item.name":["_database_PDB_rev.mod_type"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_enumeration.value":["0","1","2","3","4","5"],"_item_enumeration.detail":["initial entry","all other types of modification","modifications to CONECT records","                                     modifications affecting the coordinates\n                                      or their transforms (CRYST1, ORIGX, SCALE,\n                                      MTRIX, TVECT, ATOM, HETATM, SIGATM\n                                      records)","\n                                   layer 1 to layer 2 revision which may affect\n                                   all record types","data uniformity processing"]},"_database_pdb_rev.num":{"_item_description.description":["              The value of _database_PDB_rev.num must uniquely and\n               sequentially identify a record in the DATABASE_PDB_REV list.\n\n               Note that this item must be a number and that modification\n               numbers are assigned in increasing numerical order."],"_item.name":["_database_PDB_rev.num","_database_PDB_rev_record.rev_num"],"_item.category_id":["database_PDB_rev","database_PDB_rev_record"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_database_PDB_rev_record.rev_num"],"_item_linked.parent_name":["_database_PDB_rev.num"],"_item_type.code":["int"]},"_database_pdb_rev.replaced_by":{"_item_description.description":["              The PDB code for a subsequent PDB entry that replaced the\n               PDB file corresponding to this data block."],"_item.name":["_database_PDB_rev.replaced_by"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["line"]},"_database_pdb_rev.replaces":{"_item_description.description":["              The PDB code for a previous PDB entry that was replaced by\n               the PDB file corresponding to this data block."],"_item.name":["_database_PDB_rev.replaces"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["line"]},"_database_pdb_rev.status":{"_item_description.description":["              The status of this revision."],"_item.name":["_database_PDB_rev.status"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_enumeration.value":["in preparation","prerelease","full release","obsolete"]},"database_pdb_rev_record":{"_category.description":["              Data items in the DATABASE_PDB_REV_RECORD category record\n               details about specific record types that were changed in a\n               given revision of a PDB entry.\n\n               These data items are assigned by the PDB database managers and\n               should only appear in a data block if they originate from that\n               source."],"_category.id":["database_PDB_rev_record"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_rev_record.rev_num","_database_PDB_rev_record.type"],"_category_group.id":["inclusive_group","database_group","pdb_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    loop_\n    _database_PDB_rev_record.rev_num\n    _database_PDB_rev_record.type\n    _database_PDB_rev_record.details\n      1  CONECT\n    ; Error fix - incorrect connection between\n      atoms 2312 and 2317\n    ;\n      2  MATRIX  'For consistency with 1995-08-04 style-guide'\n      3  ORIGX   'Based on new data from author'"]},"_database_pdb_rev_record.details":{"_item_description.description":["              A description of special aspects of the revision of records in\n               this PDB entry."],"_item.name":["_database_PDB_rev_record.details"],"_item.category_id":["database_PDB_rev_record"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Based on new data from author","For consistency with 1995-08-04 style-guide","For consistency with structural class"]},"_database_pdb_rev_record.rev_num":{"_item_description.description":["              This data item is a pointer to _database_PDB_rev.num in the\n               DATABASE_PDB_REV category."],"_item.name":["_database_PDB_rev_record.rev_num"],"_item.mandatory_code":["yes"]},"_database_pdb_rev_record.type":{"_item_description.description":["              The types of records that were changed in this revision to a\n               PDB entry."],"_item.name":["_database_PDB_rev_record.type"],"_item.category_id":["database_PDB_rev_record"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["CRYST1","SCALE","MTRIX","ATOM","HETATM"]},"database_pdb_tvect":{"_category.description":["              The DATABASE_PDB_TVECT category provides placeholders for\n               the TVECT matrices and vectors used by the Protein Data\n               Bank (PDB).\n\n               These data items are included only for consistency with older\n               PDB format files. They should appear in a data block only if\n               the data block was created by reformatting a PDB format file."],"_category.id":["database_PDB_tvect"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_tvect.id"],"_category_group.id":["inclusive_group","database_group","pdb_group"]},"_database_pdb_tvect.details":{"_item_description.description":["              A description of special aspects of this TVECT."],"_item.name":["_database_PDB_tvect.details"],"_item.category_id":["database_PDB_tvect"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_database_pdb_tvect.id":{"_item_description.description":["              The value of _database_PDB_tvect.id must uniquely identify a\n               record in the DATABASE_PDB_TVECT list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_database_PDB_tvect.id"],"_item.category_id":["database_PDB_tvect"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_database_pdb_tvect.vector[1]":{"_item_description.description":["              The [1] element of the PDB TVECT vector."],"_item.name":["_database_PDB_tvect.vector[1]"],"_item.category_id":["database_PDB_tvect"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_tvect.vector[2]":{"_item_description.description":["              The [2] element of the PDB TVECT vector."],"_item.name":["_database_PDB_tvect.vector[2]"],"_item.category_id":["database_PDB_tvect"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_tvect.vector[3]":{"_item_description.description":["              The [3] element of the PDB TVECT vector."],"_item.name":["_database_PDB_tvect.vector[3]"],"_item.category_id":["database_PDB_tvect"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"diffrn":{"_category.description":["              Data items in the DIFFRN category record details about the\n               diffraction data and their measurement."],"_category.id":["diffrn"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn.id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).\n                Acta Cryst. C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn.id                            'Set1'\n    _diffrn.ambient_temp                   293(3)\n    _diffrn.ambient_environment\n    ; Mother liquor from the reservoir of the vapor diffusion\n      experiment, mounted in room air\n    ;\n    _diffrn.crystal_support\n    ; 0.7 mm glass capillary, sealed with dental wax\n    ;\n    _diffrn.crystal_treatment\n    ; Equilibrated in rotating anode radiation enclosure for\n      18 hours prior to beginning of data collection\n    ;","\n    _diffrn.id                            'd1'\n    _diffrn.details\n    ; \\q scan width (1.0 + 0.14tan\\q)\\%, \\q scan rate 1.2\\% per\n       min. Background counts for 5 sec on each side every scan.\n    ;\n\n    _diffrn.ambient_temp                293"]},"_diffrn.ambient_environment":{"_item_description.description":["              The gas or liquid surrounding the sample, if not air."],"_item.name":["_diffrn.ambient_environment"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_ambient_environment"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_diffrn.ambient_temp":{"_item_description.description":["              The mean temperature in kelvins at which the intensities were\n               measured."],"_item.name":["_diffrn.ambient_temp"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_ambient_temperature"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_diffrn.ambient_temp_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["kelvins"]},"_diffrn.ambient_temp_details":{"_item_description.description":["              A description of special aspects of temperature control during\n               data collection."],"_item.name":["_diffrn.ambient_temp_details"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_diffrn.ambient_temp_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _diffrn.ambient_temp."],"_item.name":["_diffrn.ambient_temp_esd"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_related.related_name":["_diffrn.ambient_temp"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"_diffrn.crystal_id":{"_item_description.description":["              This data item is a pointer to _exptl_crystal.id in the\n               EXPTL_CRYSTAL category."],"_item.name":["_diffrn.crystal_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_crystal_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_diffrn.crystal_support":{"_item_description.description":["              The physical device used to support the crystal during data\n               collection."],"_item.name":["_diffrn.crystal_support"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["glass capillary","quartz capillary","fiber","metal loop"]},"_diffrn.crystal_treatment":{"_item_description.description":["              Remarks about how the crystal was treated prior to intensity\n               measurement. Particularly relevant when intensities were\n               measured at low temperature."],"_item.name":["_diffrn.crystal_treatment"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_crystal_treatment"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["equilibrated in hutch for 24 hours","flash frozen in liquid nitrogen","slow cooled with direct air stream"]},"_diffrn.details":{"_item_description.description":["              Special details of the diffraction measurement process. Should\n               include information about source instability, crystal motion,\n               degradation and so on."],"_item.name":["_diffrn.details"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_diffrn.id":{"_item_description.description":["              This data item uniquely identifies a set of diffraction\n               data."],"_item.name":["_diffrn.id","_diffrn_detector.diffrn_id","_diffrn_measurement.diffrn_id","_diffrn_orient_matrix.diffrn_id","_diffrn_orient_refln.diffrn_id","_diffrn_radiation.diffrn_id","_diffrn_refln.diffrn_id","_diffrn_reflns.diffrn_id","_diffrn_source.diffrn_id","_diffrn_standard_refln.diffrn_id","_diffrn_standards.diffrn_id"],"_item.category_id":["diffrn","diffrn_detector","diffrn_measurement","diffrn_orient_matrix","diffrn_orient_refln","diffrn_radiation","diffrn_refln","diffrn_reflns","diffrn_source","diffrn_standard_refln","diffrn_standards"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_diffrn_detector.diffrn_id","_diffrn_measurement.diffrn_id","_diffrn_orient_matrix.diffrn_id","_diffrn_orient_refln.diffrn_id","_diffrn_radiation.diffrn_id","_diffrn_refln.diffrn_id","_diffrn_reflns.diffrn_id","_diffrn_source.diffrn_id","_diffrn_standard_refln.diffrn_id","_diffrn_standards.diffrn_id"],"_item_linked.parent_name":["_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id"],"_item_type.code":["code"]},"diffrn_attenuator":{"_category.description":["              Data items in the DIFFRN_ATTENUATOR category record details\n               about the diffraction attenuator scales employed."],"_category.id":["diffrn_attenuator"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_attenuator.code"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn_attenuator.code        1\n    _diffrn_attenuator.scale       16.976"]},"_diffrn_attenuator.code":{"_item_description.description":["              A code associated with a particular attenuator setting. This\n               code is referenced by the _diffrn_refln.attenuator_code which is\n               stored with the diffraction data. See _diffrn_attenuator.scale."],"_item.name":["_diffrn_attenuator.code"],"_item.category_id":["diffrn_attenuator"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_attenuator_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_diffrn_refln.attenuator_code"],"_item_linked.parent_name":["_diffrn_attenuator.code"],"_item_type.code":["code"]},"_diffrn_attenuator.scale":{"_item_description.description":["              The scale factor applied when an intensity measurement is\n               reduced by an attenuator identified by _diffrn_attenuator.code.\n               The measured intensity must be multiplied by this scale to\n                convert it to the same scale as unattenuated intensities."],"_item.name":["_diffrn_attenuator.scale"],"_item.category_id":["diffrn_attenuator"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_attenuator_scale"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"diffrn_detector":{"_category.description":["              Data items in the DIFFRN_DETECTOR category describe the\n               detector used to measure the scattered radiation, including\n               any analyser and post-sample collimation."],"_category.id":["diffrn_detector"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_detector.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _diffrn_detector.diffrn_id             'd1'\n    _diffrn_detector.detector              'multiwire'\n    _diffrn_detector.type                  'Siemens'"]},"_diffrn_detector.details":{"_item_description.description":["              A description of special aspects of the radiation detector."],"_item.name":["_diffrn_detector.details"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_detector_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_diffrn_detector.detector":{"_item_description.description":["              The general class of the radiation detector."],"_item.name":["_diffrn_detector.detector"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_detector","_diffrn_detector"],"_item_aliases.dictionary":["cifdic.c91","cif_core.dic"],"_item_aliases.version":["1.0","2.0"],"_item_type.code":["text"],"_item_examples.case":["photographic film","scintillation counter","CCD plate","BF~3~ counter"]},"_diffrn_detector.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_detector.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_detector.type":{"_item_description.description":["              The make, model or name of the detector device used."],"_item.name":["_diffrn_detector.type"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_detector_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"diffrn_measurement":{"_category.description":["              Data items in the DIFFRN_MEASUREMENT category record details\n               about the device used to orient and/or position the crystal\n               during data measurement and the manner in which the diffraction\n               data were measured."],"_category.id":["diffrn_measurement"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_measurement.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn_measurement.diffrn_id          'd1'\n    _diffrn_measurement.device             '3-circle camera'\n    _diffrn_measurement.device_type        'Supper model x'\n    _diffrn_measurement.device_details     'none'\n    _diffrn_measurement.method             'omega scan'\n    _diffrn_measurement.details\n    ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm,\n      detector angle 22.5 degrees\n    ;","\n    _diffrn_measurement.diffrn_id       's1'\n    _diffrn_measurement.device_type\n                              'Philips PW1100/20 diffractometer'\n    _diffrn_measurement.method          \\q/2\\q"]},"_diffrn_measurement.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_measurement.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_measurement.details":{"_item_description.description":["              A description of special aspects of the intensity measurement."],"_item.name":["_diffrn_measurement.details"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 440 frames, 0.20 degrees, 150 sec, detector\n                                  distance 12 cm, detector angle 22.5 degrees"]},"_diffrn_measurement.device":{"_item_description.description":["              The general class of  goniometer or device used to support and\n               orient the specimen."],"_item.name":["_diffrn_measurement.device"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_device"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["3-circle camera","4-circle camera","kappa-geometry camera","oscillation camera","precession camera"]},"_diffrn_measurement.device_details":{"_item_description.description":["              A description of special aspects of the device used to measure\n               the diffraction intensities."],"_item.name":["_diffrn_measurement.device_details"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_device_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 commercial goniometer modified locally to\n                                 allow for 90\\% \\t arc"]},"_diffrn_measurement.device_type":{"_item_description.description":["              The make, model or name of the measurement device\n               (goniometer) used."],"_item.name":["_diffrn_measurement.device_type"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_device_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Supper model q","Huber model r","Enraf-Nonius model s","homemade"]},"_diffrn_measurement.method":{"_item_description.description":["              Method used to measure intensities."],"_item.name":["_diffrn_measurement.method"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_method"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["profile data from theta/2theta scans"]},"_diffrn_measurement.specimen_support":{"_item_description.description":["              The physical device used to support the crystal during data\n               collection."],"_item.name":["_diffrn_measurement.specimen_support"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_specimen_support"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["glass capillary","quartz capillary","fiber","metal loop"]},"diffrn_orient_matrix":{"_category.description":["              Data items in the DIFFRN_ORIENT_MATRIX category record details\n               about the orientation matrix used in the measurement of the\n               diffraction data."],"_category.id":["diffrn_orient_matrix"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_orient_matrix.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on CAD-4 diffractometer data obtained for\n                Yb(S-C5H4N)2(THF)4."],"_category_examples.case":["\n    _diffrn_orient_matrix.diffrn_id    set1\n    _diffrn_orient_matrix.type\n    ; reciprocal axis matrix, multiplies hkl vector to generate\n      diffractometer xyz vector and diffractometer angles\n    ;\n    _diffrn_orient_matrix.UB[1][1]     -0.071479\n    _diffrn_orient_matrix.UB[1][2]      0.020208\n    _diffrn_orient_matrix.UB[1][3]      0.039076\n    _diffrn_orient_matrix.UB[2][1]      0.035372\n    _diffrn_orient_matrix.UB[2][2]      0.056209\n    _diffrn_orient_matrix.UB[2][3]      0.078324\n    _diffrn_orient_matrix.UB[3][1]     -0.007470\n    _diffrn_orient_matrix.UB[3][2]      0.067854\n    _diffrn_orient_matrix.UB[3][3]     -0.017832"]},"_diffrn_orient_matrix.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_orient_matrix.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_orient_matrix.type":{"_item_description.description":["              A description of the orientation matrix type and how it should\n               be applied to define the orientation of the crystal precisely\n               with respect to the diffractometer axes."],"_item.name":["_diffrn_orient_matrix.type"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_diffrn_orient_matrix.ub[1][1]":{"_item_description.description":["              The [1][1] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[1][1]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[1][2]":{"_item_description.description":["              The [1][2] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[1][2]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[1][3]":{"_item_description.description":["              The [1][3] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[1][3]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[2][1]":{"_item_description.description":["              The [2][1] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[2][1]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_21"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[2][2]":{"_item_description.description":["              The [2][2] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[2][2]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[2][3]":{"_item_description.description":["              The [2][3] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[2][3]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[3][1]":{"_item_description.description":["              The [3][1] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[3][1]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_31"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[3][2]":{"_item_description.description":["              The [3][2] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[3][2]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_32"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[3][3]":{"_item_description.description":["              The [3][3] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local  diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[3][3]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"diffrn_orient_refln":{"_category.description":["              Data items in the DIFFRN_ORIENT_REFLN category record details\n               about the reflections that define the orientation matrix used in\n               the measurement of the diffraction intensities."],"_category.id":["diffrn_orient_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_orient_refln.diffrn_id","_diffrn_orient_refln.index_h","_diffrn_orient_refln.index_k","_diffrn_orient_refln.index_l"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on CAD-4 diffractometer data obtained for\n                Yb(S-C5H4N)2(THF)4."],"_category_examples.case":["\n    _diffrn_orient_refln.diffrn_id     myset1\n    _diffrn_orient_refln.index_h       2\n    _diffrn_orient_refln.index_k       0\n    _diffrn_orient_refln.index_l       2\n    _diffrn_orient_refln.angle_chi     -28.45\n    _diffrn_orient_refln.angle_kappa   -11.32\n    _diffrn_orient_refln.angle_omega   5.33\n    _diffrn_orient_refln.angle_phi     101.78\n    _diffrn_orient_refln.angle_psi     0.00\n    _diffrn_orient_refln.angle_theta   10.66\n    # ... data abbreviated  ..."]},"_diffrn_orient_refln.angle_chi":{"_item_description.description":["              Diffractometer angle chi of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices\n               in the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_chi"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_chi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_kappa","_diffrn_orient_refln.angle_omega","_diffrn_orient_refln.angle_phi","_diffrn_orient_refln.angle_psi","_diffrn_orient_refln.angle_theta"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.angle_kappa":{"_item_description.description":["              Diffractometer angle kappa of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices\n               in the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_kappa"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_kappa"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_chi","_diffrn_orient_refln.angle_omega","_diffrn_orient_refln.angle_phi","_diffrn_orient_refln.angle_psi","_diffrn_orient_refln.angle_theta"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.angle_omega":{"_item_description.description":["              Diffractometer angle omega of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices in\n               the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_omega"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_omega"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_chi","_diffrn_orient_refln.angle_kappa","_diffrn_orient_refln.angle_phi","_diffrn_orient_refln.angle_psi","_diffrn_orient_refln.angle_theta"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.angle_phi":{"_item_description.description":["              Diffractometer angle phi of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices\n               in the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_phi"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_phi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_chi","_diffrn_orient_refln.angle_kappa","_diffrn_orient_refln.angle_omega","_diffrn_orient_refln.angle_psi","_diffrn_orient_refln.angle_theta"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.angle_psi":{"_item_description.description":["              Diffractometer angle psi of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices\n               in the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_psi"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_psi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_chi","_diffrn_orient_refln.angle_kappa","_diffrn_orient_refln.angle_omega","_diffrn_orient_refln.angle_phi","_diffrn_orient_refln.angle_theta"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.angle_theta":{"_item_description.description":["              Diffractometer angle theta of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices\n               in the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_theta"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_theta"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_chi","_diffrn_orient_refln.angle_kappa","_diffrn_orient_refln.angle_omega","_diffrn_orient_refln.angle_phi","_diffrn_orient_refln.angle_psi"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_orient_refln.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_orient_refln.index_h":{"_item_description.description":["              Miller index h of a reflection used to define the orientation\n               matrix."],"_item.name":["_diffrn_orient_refln.index_h"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_orient_refln_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.index_k","_diffrn_orient_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_orient_refln.index_k":{"_item_description.description":["              Miller index k of a reflection used to define the orientation\n               matrix."],"_item.name":["_diffrn_orient_refln.index_k"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_orient_refln_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.index_h","_diffrn_orient_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_orient_refln.index_l":{"_item_description.description":["              Miller index l of a reflection used to define the orientation\n               matrix."],"_item.name":["_diffrn_orient_refln.index_l"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_orient_refln_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.index_h","_diffrn_orient_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"diffrn_radiation":{"_category.description":["              Data items in the DIFFRN_RADIATION category describe\n               the radiation used in measuring the diffraction intensities,\n               its collimation and monochromatization before the sample.\n\n               Post-sample treatment of the beam is described by data\n               items in the DIFFRN_DETECTOR category.\n"],"_category.id":["diffrn_radiation"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_radiation.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn_radiation.diffrn_id          'set1'\n\n    _diffrn_radiation.collimation        '0.3 mm double pinhole'\n    _diffrn_radiation.monochromator      'graphite'\n    _diffrn_radiation.type               'Cu K\\a'\n    _diffrn_radiation.wavelength_id       1","\n    _diffrn_radiation.wavelength_id    1\n    _diffrn_radiation.type             'Cu K\\a'\n    _diffrn_radiation.monochromator    'graphite'"]},"_diffrn_radiation.collimation":{"_item_description.description":["              The collimation or focusing applied to the radiation."],"_item.name":["_diffrn_radiation.collimation"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_collimation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["0.3 mm double-pinhole","0.5 mm","focusing mirrors"]},"_diffrn_radiation.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_radiation.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_radiation.filter_edge":{"_item_description.description":["              Absorption edge in angstroms of the radiation filter used."],"_item.name":["_diffrn_radiation.filter_edge"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_filter_edge"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_diffrn_radiation.inhomogeneity":{"_item_description.description":["              Half-width in millimetres of the incident beam in the\n               direction perpendicular to the diffraction plane."],"_item.name":["_diffrn_radiation.inhomogeneity"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_inhomogeneity"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_radiation.monochromator":{"_item_description.description":["              The method used to obtain monochromatic radiation. If a mono-\n               chromator crystal is used, the material and the indices of the\n               Bragg reflection are specified."],"_item.name":["_diffrn_radiation.monochromator"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_monochromator"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Zr filter","Ge 220","none","equatorial mounted graphite"]},"_diffrn_radiation.polarisn_norm":{"_item_description.description":["              The angle in degrees, as viewed from the specimen, between the\n               perpendicular component of the polarization and the diffraction\n               plane. See _diffrn_radiation.polarisn_ratio."],"_item.name":["_diffrn_radiation.polarisn_norm"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_polarisn_norm"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_radiation.polarisn_ratio":{"_item_description.description":["              Polarization ratio of the diffraction beam incident on the\n               crystal. This is the ratio of the perpendicularly polarized\n               to the parallel-polarized component of the radiation. The\n               perpendicular component forms an angle of\n               _diffrn_radiation.polarisn_norm to the normal to the\n               diffraction plane of the sample (i.e. the plane containing\n               the incident and reflected beams)."],"_item.name":["_diffrn_radiation.polarisn_ratio"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_polarisn_ratio"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_diffrn_radiation.probe":{"_item_description.description":["             The nature of the radiation used (i.e. the name of the\n              subatomic particle or the region of the electromagnetic\n              spectrum). It is strongly recommended that this information\n              is given, so that the probe radiation can be simply determined."],"_item.name":["_diffrn_radiation.probe"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_probe"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_enumeration.value":["x-ray","neutron","electron","gamma"]},"_diffrn_radiation.type":{"_item_description.description":["              The nature of the radiation. This is typically a description\n               of the X-ray wavelength in Siegbahn notation."],"_item.name":["_diffrn_radiation.type"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["CuK\\a","Cu K\\a~1~","Cu K-L~2,3~","white-beam"]},"_diffrn_radiation.xray_symbol":{"_item_description.description":["              The IUPAC symbol for the X-ray wavelength for the probe\n               radiation."],"_item.name":["_diffrn_radiation.xray_symbol"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_xray_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_enumeration.value":["K-L~3~","K-L~2~","K-M~3~","K-L~2,3~"],"_item_enumeration.detail":["K\\a~1~ in older Siegbahn notation","K\\a~2~ in older Siegbahn notation","K\\b~1~ in older Siegbahn notation","use where K-L~3~ and K-L~2~ are not resolved"]},"_diffrn_radiation.wavelength_id":{"_item_description.description":["              This data item is a pointer to _diffrn_radiation_wavelength.id\n               in the DIFFRN_RADIATION_WAVELENGTH category."],"_item.name":["_diffrn_radiation.wavelength_id"],"_item.mandatory_code":["yes"]},"diffrn_radiation_wavelength":{"_category.description":["              Data items in the DIFFRN_RADIATION_WAVELENGTH category\n               describe the wavelength of the radiation used to measure the\n               diffraction intensities. Items may be looped to identify\n               and assign weights to distinct components of a\n               polychromatic beam."],"_category.id":["diffrn_radiation_wavelength"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_radiation_wavelength.id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _diffrn_radiation_wavelength.id                    1\n    _diffrn_radiation_wavelength.wavelength            1.54\n    _diffrn_radiation_wavelength.wt                    1.0"]},"_diffrn_radiation_wavelength.id":{"_item_description.description":["              The code identifying each value of\n               _diffrn_radiation_wavelength.wavelength.\n               Items in the DIFFRN_RADIATION_WAVELENGTH category are looped\n               when multiple wavelengths are used.\n\n               This code is used to link with the DIFFRN_REFLN category.\n               The _diffrn_refln.wavelength_id codes must match one of\n               the codes defined in this category."],"_item.name":["_diffrn_radiation_wavelength.id","_diffrn_radiation.wavelength_id","_diffrn_refln.wavelength_id","_refln.wavelength_id"],"_item.category_id":["diffrn_radiation_wavelength","diffrn_radiation","diffrn_refln","refln"],"_item.mandatory_code":["yes","yes","yes","yes"],"_item_aliases.alias_name":["_diffrn_radiation_wavelength_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_diffrn_radiation.wavelength_id","_diffrn_refln.wavelength_id","_refln.wavelength_id"],"_item_linked.parent_name":["_diffrn_radiation_wavelength.id","_diffrn_radiation_wavelength.id","_diffrn_radiation_wavelength.id"],"_item_type.code":["code"],"_item_examples.case":["x1","x2","neut"]},"_diffrn_radiation_wavelength.wavelength":{"_item_description.description":["              The radiation wavelength in angstroms."],"_item.name":["_diffrn_radiation_wavelength.wavelength"],"_item.category_id":["diffrn_radiation_wavelength"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_radiation_wavelength"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_diffrn_radiation_wavelength.wt":{"_item_description.description":["              The relative weight of a wavelength identified by the code\n               _diffrn_radiation_wavelength.id in the list of wavelengths."],"_item.name":["_diffrn_radiation_wavelength.wt"],"_item.category_id":["diffrn_radiation_wavelength"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_wavelength_wt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1.0"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"]},"diffrn_refln":{"_category.description":["              Data items in the DIFFRN_REFLN category record details about\n               the intensities in the diffraction data set\n               identified by _diffrn_refln.diffrn_id.\n\n               The DIFFRN_REFLN data items refer to individual intensity\n               measurements and must be included in looped lists.\n\n               The DIFFRN_REFLNS data items specify the parameters that apply\n               to all intensity  measurements in the particular diffraction\n               data set identified by _diffrn_reflns.diffrn_id."],"_category.id":["diffrn_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_refln.diffrn_id","_diffrn_refln.id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on CAD-4 diffractometer data obtained for\n                Yb(S-C5H4N)2(THF)4  for data set 'set1' reflection 1102."],"_category_examples.case":["\n    _diffrn_refln.diffrn_id            set1\n    _diffrn_refln.id                   1102\n    _diffrn_refln.wavelength_id        Cu1fixed\n    _diffrn_refln.angle_chi            32.21\n    _diffrn_refln.angle_kappa          20.12\n    _diffrn_refln.angle_omega          11.54\n    _diffrn_refln.angle_phi            176.02\n    _diffrn_refln.angle_psi            0.00\n    _diffrn_refln.angle_theta          23.08\n    _diffrn_refln.attenuator_code      'Ni.005'\n    _diffrn_refln.counts_bg_1          22\n    _diffrn_refln.counts_bg_2          25\n    _diffrn_refln.counts_net           3450\n    _diffrn_refln.counts_peak          321\n    _diffrn_refln.counts_total         3499\n    _diffrn_refln.detect_slit_horiz    0.04\n    _diffrn_refln.detect_slit_vert     0.02\n    _diffrn_refln.elapsed_time         1.00\n    _diffrn_refln.index_h              4\n    _diffrn_refln.index_k              0\n    _diffrn_refln.index_l              2\n    _diffrn_refln.intensity_net        202.56\n    _diffrn_refln.intensity_sigma      2.18\n    _diffrn_refln.scale_group_code     A24\n    _diffrn_refln.scan_mode            om\n    _diffrn_refln.scan_mode_backgd     mo\n    _diffrn_refln.scan_rate            1.2\n    _diffrn_refln.scan_time_backgd     900.00\n    _diffrn_refln.scan_width           1.0\n    _diffrn_refln.sint_over_lambda     0.25426\n    _diffrn_refln.standard_code        1\n    _diffrn_refln.wavelength           1.54184"]},"_diffrn_refln.angle_chi":{"_item_description.description":["              The diffractometer angle chi of a reflection in degrees. This\n               angle corresponds to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_chi"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_chi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.angle_kappa":{"_item_description.description":["              The diffractometer angle kappa of a reflection in degrees. This\n               angle corresponds to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_kappa"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_kappa"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.angle_omega":{"_item_description.description":["              The diffractometer angle omega of a reflection in degrees. This\n               angle corresponds to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_omega"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_omega"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.angle_phi":{"_item_description.description":["              The diffractometer angle phi of a reflection in degrees. This\n               angle corresponds to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_phi"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_phi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.angle_psi":{"_item_description.description":["              The diffractometer angle psi of a reflection in degrees. This\n               angle corresponds  to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_psi"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_psi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.angle_theta":{"_item_description.description":["              The diffractometer angle theta of a reflection in degrees. This\n               angle corresponds  to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_theta"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_theta"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.attenuator_code":{"_item_description.description":["              The code identifying the attenuator setting for this reflection.\n               This code must match one of the _diffrn_attenuator.code values."],"_item.name":["_diffrn_refln.attenuator_code"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_attenuator_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_diffrn_refln.counts_bg_1":{"_item_description.description":["              The diffractometer counts for the measurement of the background\n               before the peak."],"_item.name":["_diffrn_refln.counts_bg_1"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_counts_bg_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_refln.counts_bg_2":{"_item_description.description":["              The diffractometer counts for the measurement of the background\n               after the peak."],"_item.name":["_diffrn_refln.counts_bg_2"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_counts_bg_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_refln.counts_net":{"_item_description.description":["              The diffractometer counts for the measurement of net counts after\n               background removal."],"_item.name":["_diffrn_refln.counts_net"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_counts_net"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_refln.counts_peak":{"_item_description.description":["              The diffractometer counts for the measurement of counts for the\n               peak scan or position."],"_item.name":["_diffrn_refln.counts_peak"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_counts_peak"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_refln.counts_total":{"_item_description.description":["              The diffractometer counts for the measurement of total counts\n               (background plus peak)."],"_item.name":["_diffrn_refln.counts_total"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_counts_total"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_refln.detect_slit_horiz":{"_item_description.description":["              Total slit aperture in degrees in the diffraction plane."],"_item.name":["_diffrn_refln.detect_slit_horiz"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_detect_slit_horiz"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.detect_slit_vert":{"_item_description.description":["              Total slit aperture in degrees perpendicular to the\n               diffraction plane."],"_item.name":["_diffrn_refln.detect_slit_vert"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_detect_slit_vert"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_refln.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_refln.elapsed_time":{"_item_description.description":["              Elapsed time in minutes from the start of the diffraction\n               experiment to the measurement of this intensity."],"_item.name":["_diffrn_refln.elapsed_time"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_elapsed_time"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["minutes"]},"_diffrn_refln.id":{"_item_description.description":["              The value of _diffrn_refln.id must uniquely identify the\n               reflection in the data set identified by the item\n              _diffrn_refln.diffrn_id.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_diffrn_refln.id"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_refln.index_h":{"_item_description.description":["              Miller index h of a reflection. The values of\n               the Miller indices in the DIFFRN_REFLN category need not match\n               the values of the Miller indices in the REFLN category if a\n               transformation of the original measured cell has taken place.\n               Details of the cell transformation are given in\n               _diffrn_reflns.reduction_process. See also\n               _diffrn_reflns.transf_matrix[][]."],"_item.name":["_diffrn_refln.index_h"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_refln.index_h","_diffrn_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_refln.index_k":{"_item_description.description":["              Miller index k of a reflection. The values of\n               the Miller indices in the DIFFRN_REFLN category need not match\n               the values of the Miller indices in the REFLN category if a\n               transformation of the original measured cell has taken place.\n               Details of the cell transformation are given in\n               _diffrn_reflns.reduction_process. See also\n               _diffrn_reflns.transf_matrix[][]."],"_item.name":["_diffrn_refln.index_k"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_refln.index_h","_diffrn_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_refln.index_l":{"_item_description.description":["              Miller index l of a reflection. The values of\n               the Miller indices in the DIFFRN_REFLN category need not match\n               the values of the Miller indices in the REFLN category if a\n               transformation of the original measured cell has taken place.\n               Details of the cell transformation are given in\n               _diffrn_reflns.reduction_process. See also\n               _diffrn_reflns.transf_matrix[][]."],"_item.name":["_diffrn_refln.index_l"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_refln.index_h","_diffrn_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_refln.intensity_net":{"_item_description.description":["              Net intensity calculated from the diffraction counts after the\n               attenuator and standard scales have been applied."],"_item.name":["_diffrn_refln.intensity_net"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_intensity_net"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["float"]},"_diffrn_refln.intensity_sigma":{"_item_description.description":["              Standard uncertainty (estimated standard deviation) of the\n               intensity calculated from the diffraction counts after the\n               attenuator and standard scales have been applied."],"_item.name":["_diffrn_refln.intensity_sigma"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_intensity_sigma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["float"]},"_diffrn_refln.scale_group_code":{"_item_description.description":["              The code identifying the scale applying to this reflection.\n\n               This data item is a pointer to _diffrn_scale_group.code in the\n               DIFFRN_SCALE_GROUP category."],"_item.name":["_diffrn_refln.scale_group_code"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_scale_group_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_diffrn_refln.scan_mode":{"_item_description.description":["              The code identifying the mode of scanning for measurements\n               using a diffractometer.\n               See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd."],"_item.name":["_diffrn_refln.scan_mode"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_scan_mode"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["om","ot","q"],"_item_enumeration.detail":["omega scan","omega/2theta scan","Q scans (arbitrary reciprocal directions)"]},"_diffrn_refln.scan_mode_backgd":{"_item_description.description":["              The code identifying the mode of scanning a reflection to\n               measure the background intensity."],"_item.name":["_diffrn_refln.scan_mode_backgd"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_scan_mode_backgd"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["st","mo"],"_item_enumeration.detail":["stationary counter background","moving counter background"]},"_diffrn_refln.scan_rate":{"_item_description.description":["              The rate of scanning a reflection in degrees per minute\n               to measure the intensity."],"_item.name":["_diffrn_refln.scan_rate"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_scan_rate"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees_per_minute"]},"_diffrn_refln.scan_time_backgd":{"_item_description.description":["              The time spent measuring each background in seconds."],"_item.name":["_diffrn_refln.scan_time_backgd"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_scan_time_backgd"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["seconds"]},"_diffrn_refln.scan_width":{"_item_description.description":["              The scan width in degrees of the scan mode defined by the code\n               _diffrn_refln.scan_mode."],"_item.name":["_diffrn_refln.scan_width"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_scan_width"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.sint_over_lambda":{"_item_description.description":["              The (sin theta)/lambda value in reciprocal angstroms for this\n               reflection."],"_item.name":["_diffrn_refln.sint_over_lambda"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_sint/lambda"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["reciprocal_angstroms"]},"_diffrn_refln.standard_code":{"_item_description.description":["              The code identifying that this reflection was measured as a\n               standard intensity.\n\n               This data item is a pointer to _diffrn_standard_refln.code in the\n               DIFFRN_STANDARD_REFLN category."],"_item.name":["_diffrn_refln.standard_code"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_standard_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_diffrn_refln.wavelength":{"_item_description.description":["              The mean wavelength in angstroms of the radiation used to measure\n               the intensity of this reflection. This is an important parameter\n               for data collected using energy-dispersive detectors or the\n               Laue method."],"_item.name":["_diffrn_refln.wavelength"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_wavelength"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_diffrn_refln.wavelength_id":{"_item_description.description":["              This data item is a pointer to _diffrn_radiation.wavelength_id in\n               the DIFFRN_RADIATION category."],"_item.name":["_diffrn_refln.wavelength_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_wavelength_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"diffrn_reflns":{"_category.description":["              Data items in the DIFFRN_REFLNS category record details about\n               the set of intensities measured in the diffraction experiment.\n\n               The DIFFRN_REFLN data items refer to individual intensity\n               measurements and must be included in looped lists.\n\n               The DIFFRN_REFLNS data items specify the parameters that apply\n               to all intensity measurements in a diffraction data set."],"_category.id":["diffrn_reflns"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_reflns.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"]},"_diffrn_reflns.av_r_equivalents":{"_item_description.description":["              The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent\n               reflections used to calculate the average intensity av(I). The\n               avdel(I) term is the average absolute difference between av(I)\n               and the individual symmetry-equivalent intensities."],"_item.name":["_diffrn_reflns.av_R_equivalents"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_av_R_equivalents"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_diffrn_reflns.av_sigmai_over_neti":{"_item_description.description":["              Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections."],"_item.name":["_diffrn_reflns.av_sigmaI_over_netI"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_av_sigmaI/netI"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_diffrn_reflns.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_reflns.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_reflns.limit_h_max":{"_item_description.description":["              The maximum value of the Miller index h for the\n               reflection data specified by _diffrn_refln.index_h."],"_item.name":["_diffrn_reflns.limit_h_max"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_h_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.limit_h_min":{"_item_description.description":["              The minimum value of the Miller index h for the\n               reflection data specified by _diffrn_refln.index_h."],"_item.name":["_diffrn_reflns.limit_h_min"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_h_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.limit_k_max":{"_item_description.description":["              The maximum value of the Miller index k for the\n               reflection data specified by _diffrn_refln.index_k."],"_item.name":["_diffrn_reflns.limit_k_max"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_k_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.limit_k_min":{"_item_description.description":["              The minimum value of the Miller index k for the\n               reflection data specified by _diffrn_refln.index_k."],"_item.name":["_diffrn_reflns.limit_k_min"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_k_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.limit_l_max":{"_item_description.description":["              The maximum value of the Miller index l for the\n               reflection data specified by _diffrn_refln.index_l."],"_item.name":["_diffrn_reflns.limit_l_max"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_l_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.limit_l_min":{"_item_description.description":["              The minimum value of the Miller index l for the\n               reflection data specified by _diffrn_refln.index_l."],"_item.name":["_diffrn_reflns.limit_l_min"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_l_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.number":{"_item_description.description":["              The total number of measured intensities, excluding reflections\n               that are classified as systematically absent."],"_item.name":["_diffrn_reflns.number"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_reflns.reduction_process":{"_item_description.description":["              A description of the process used to reduce the intensity data\n               into structure-factor magnitudes."],"_item.name":["_diffrn_reflns.reduction_process"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_reduction_process"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["data averaged using Fisher test"]},"_diffrn_reflns.theta_max":{"_item_description.description":["              Maximum theta angle in degrees for the measured diffraction\n               intensities."],"_item.name":["_diffrn_reflns.theta_max"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_theta_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_reflns.theta_min":{"_item_description.description":["              Minimum theta angle in degrees for the measured diffraction\n               intensities."],"_item.name":["_diffrn_reflns.theta_min"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_theta_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_reflns.transf_matrix[1][1]":{"_item_description.description":["              The [1][1] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[1][1]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[1][2]":{"_item_description.description":["              The [1][2] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[1][2]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[1][3]":{"_item_description.description":["              The [1][3] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[1][3]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[2][1]":{"_item_description.description":["              The [2][1] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[2][1]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_21"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[2][2]":{"_item_description.description":["              The [2][2] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[2][2]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[2][3]":{"_item_description.description":["              The [2][3] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[2][3]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[3][1]":{"_item_description.description":["              The [3][1] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[3][1]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_31"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[3][2]":{"_item_description.description":["              The [3][2] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[3][2]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_32"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[3][3]":{"_item_description.description":["              The [3][3] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[3][3]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"diffrn_scale_group":{"_category.description":["              Data items in the DIFFRN_SCALE_GROUP category record details\n               of the scaling factors applied to place all intensities in the\n               reflection lists on a common scale.\n               Scaling groups might, for example, correspond to each film in a\n               multi-film data set or each crystal in a multi-crystal data set."],"_category.id":["diffrn_scale_group"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_scale_group.code"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on CAD-4 diffractometer data obtained for\n                Yb(S-C5H4N)2(THF)4."],"_category_examples.case":["\n    _diffrn_scale_group.code        A24\n    _diffrn_scale_group.I_net       1.021"]},"_diffrn_scale_group.code":{"_item_description.description":["              The value of _diffrn_scale_group.code must uniquely identify a\n               record in the DIFFRN_SCALE_GROUP list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_diffrn_scale_group.code","_diffrn_refln.scale_group_code"],"_item.category_id":["diffrn_scale_group","diffrn_refln"],"_item.mandatory_code":["yes","yes"],"_item_aliases.alias_name":["_diffrn_scale_group_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_diffrn_refln.scale_group_code"],"_item_linked.parent_name":["_diffrn_scale_group.code"],"_item_type.code":["code"],"_item_examples.case":["1","2","c1","c2"]},"_diffrn_scale_group.i_net":{"_item_description.description":["              The scale for a specific measurement group which is to be\n               multiplied with the net intensity to place all intensities\n               in the DIFFRN_REFLN or REFLN list on a common scale."],"_item.name":["_diffrn_scale_group.I_net"],"_item.category_id":["diffrn_scale_group"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_scale_group_I_net"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"diffrn_source":{"_category.description":["              Data items in the DIFFRN_SOURCE category record details of\n               the source of radiation used in the diffraction experiment."],"_category.id":["diffrn_source"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_source.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _diffrn_source.diffrn_id       's1'\n    _diffrn_source.source          'rotating anode'\n    _diffrn_source.type            'Rigaku RU-200'\n    _diffrn_source.power           50\n    _diffrn_source.current        180\n    _diffrn_source.size            '8mm x 0.4 mm broad-focus'"]},"_diffrn_source.current":{"_item_description.description":["              The current in milliamperes at which the radiation source\n               was operated."],"_item.name":["_diffrn_source.current"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_current"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["milliamperes"]},"_diffrn_source.details":{"_item_description.description":["              A description of special aspects of the radiation source used."],"_item.name":["_diffrn_source.details"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_diffrn_source.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_source.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_source.power":{"_item_description.description":["              The power in kilowatts at which the radiation source\n               was operated."],"_item.name":["_diffrn_source.power"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_power"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["kilowatts"]},"_diffrn_source.size":{"_item_description.description":["              The dimensions of the source as viewed from the sample."],"_item.name":["_diffrn_source.size"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_size"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["8mm x 0.4 mm fine-focus","broad focus"]},"_diffrn_source.source":{"_item_description.description":["              The general class of the radiation source."],"_item.name":["_diffrn_source.source"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_source","_diffrn_source"],"_item_aliases.dictionary":["cifdic.c91","cif_core.dic"],"_item_aliases.version":["1.0","2.0"],"_item_type.code":["text"],"_item_examples.case":["sealed X-ray tube","nuclear reactor","spallation source","electron microscope","rotating-anode X-ray tube","synchrotron"]},"_diffrn_source.target":{"_item_description.description":["              The chemical element symbol for the X-ray target\n               (usually the anode) used to generate X-rays.\n               This can also be used for spallation sources."],"_item.name":["_diffrn_source.target"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_target"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"],"_item_enumeration.value":["H","He","Li","Be","B","C","N","O","F","Ne","Na","Mg","Al","Si","P","S","Cl","Ar","K","Ca","Sc","Ti","V","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr","Rb","Sr","Y","Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I","Xe","Cs","Ba","La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu","Hf","Ta","W","Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn","Fr","Ra","Ac","Th","Pa","U","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No","Lr"]},"_diffrn_source.type":{"_item_description.description":["              The make, model or name of the source of radiation."],"_item.name":["_diffrn_source.type"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["NSLS beamline X8C","Rigaku RU200"]},"_diffrn_source.voltage":{"_item_description.description":["              The voltage in kilovolts at which the radiation source was\n               operated."],"_item.name":["_diffrn_source.voltage"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_voltage"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["kilovolts"]},"diffrn_standard_refln":{"_category.description":["              Data items in the DIFFRN_STANDARD_REFLN category record details\n               about the reflections treated as standards during the measurement\n               of a set of diffraction intensities.\n\n               Note that these are the individual standard reflections, not the\n               results of the analysis of the standard reflections."],"_category.id":["diffrn_standard_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_standard_refln.diffrn_id","_diffrn_standard_refln.code"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    loop_\n    _diffrn_standard_refln.diffrn_id\n    _diffrn_standard_refln.code\n    _diffrn_standard_refln.index_h\n    _diffrn_standard_refln.index_k\n    _diffrn_standard_refln.index_l\n     s1 1  3  2  4\n     s1 1  1  9  1\n     s1 1  3  0 10"]},"_diffrn_standard_refln.code":{"_item_description.description":["              The code identifying a reflection measured as a standard\n               reflection with the indices _diffrn_standard_refln.index_h,\n               _diffrn_standard_refln.index_k and\n               _diffrn_standard_refln.index_l. This is the same code as the\n               _diffrn_refln.standard_code in the DIFFRN_REFLN list."],"_item.name":["_diffrn_standard_refln.code","_diffrn_refln.standard_code"],"_item.category_id":["diffrn_standard_refln","diffrn_refln"],"_item.mandatory_code":["yes","yes"],"_item_aliases.alias_name":["_diffrn_standard_refln_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_diffrn_refln.standard_code"],"_item_linked.parent_name":["_diffrn_standard_refln.code"],"_item_type.code":["code"],"_item_examples.case":["1","2","c1","c2"]},"_diffrn_standard_refln.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_standard_refln.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_standard_refln.index_h":{"_item_description.description":["              Miller index h of a standard reflection used in the diffraction\n               measurement process."],"_item.name":["_diffrn_standard_refln.index_h"],"_item.category_id":["diffrn_standard_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_standard_refln_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_standard_refln.index_k","_diffrn_standard_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_standard_refln.index_k":{"_item_description.description":["              Miller index k of a standard reflection used in the diffraction\n               measurement process."],"_item.name":["_diffrn_standard_refln.index_k"],"_item.category_id":["diffrn_standard_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_standard_refln_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_standard_refln.index_h","_diffrn_standard_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_standard_refln.index_l":{"_item_description.description":["              Miller index l of a standard reflection used in the diffraction\n               measurement process."],"_item.name":["_diffrn_standard_refln.index_l"],"_item.category_id":["diffrn_standard_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_standard_refln_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_standard_refln.index_h","_diffrn_standard_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"diffrn_standards":{"_category.description":["              Data items in the DIFFRN_STANDARDS category record details\n               about the set of standard reflections used to monitor intensity\n               stability during the measurement of diffraction intensities.\n\n               Note that these records describe properties common to the set of\n               standard reflections, not the standard reflections themselves."],"_category.id":["diffrn_standards"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_standards.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn_standards.diffrn_id         's1'\n    _diffrn_standards.number            3\n    _diffrn_standards.interval_time     120\n    _diffrn_standards.decay_%           0"]},"_diffrn_standards.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_standards.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_standards.decay_%":{"_item_description.description":["              The percentage decrease in the mean of the intensities\n               for the set of standard reflections from the start of the\n               measurement process to the end. This value usually\n               affords a measure of the overall decay in crystal quality\n               during the diffraction measurement process. Negative values\n               are used in exceptional instances where the final intensities\n               are greater than the initial ones."],"_item.name":["_diffrn_standards.decay_%"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_standards_decay_%"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["100.0","100.0"],"_item_range.minimum":["100.0",false],"_item_type.code":["float"]},"_diffrn_standards.interval_count":{"_item_description.description":["              The number of reflection intensities between the measurement of\n               standard reflection intensities."],"_item.name":["_diffrn_standards.interval_count"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_standards_interval_count"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_standards.interval_time":{"_item_description.description":["              The time in minutes between the measurement of standard\n               reflection intensities."],"_item.name":["_diffrn_standards.interval_time"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_standards_interval_time"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["float"],"_item_units.code":["minutes"]},"_diffrn_standards.number":{"_item_description.description":["              The number of unique standard reflections used during the\n               measurement of  the diffraction intensities."],"_item.name":["_diffrn_standards.number"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_standards_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_standards.scale_sigma":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               the individual mean standard scales applied to the intensity\n               data."],"_item.name":["_diffrn_standards.scale_sigma"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_standards_scale_sigma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"entity":{"_category.description":["              Data items in the ENTITY category record details (such as\n               chemical composition, name and source) about the molecular\n               entities that are present in the crystallographic structure.\n\n               Items in the various ENTITY subcategories provide a full\n               chemical description of these molecular entities.\n\n               Entities are of three types:  polymer, non-polymer and water.\n               Note that the water category includes only water;  ordered\n               solvent such as sulfate ion or acetone would be described as\n               individual non-polymer entities.\n\n               The ENTITY category is specific to macromolecular CIF\n               applications and replaces the function of the CHEMICAL category\n               in the CIF core.\n\n               It is important to remember that the ENTITY data are not the\n               result of the crystallographic experiment;  those results are\n               represented by the ATOM_SITE data items. ENTITY data items\n               describe the chemistry of the molecules under investigation\n               and can most usefully be thought of as the ideal groups to which\n               the structure is restrained or constrained during refinement.\n\n               It is also important to remember that entities do not correspond\n               directly to the enumeration of the contents of the asymmetric\n               unit. Entities are described only once, even in those structures\n               that contain multiple observations of an entity. The\n               STRUCT_ASYM data items, which reference the entity list,\n               describe and label the contents of the asymmetric unit."],"_category.id":["entity"],"_category.mandatory_code":["no"],"_category_key.name":["_entity.id"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity.id\n    _entity.type\n    _entity.formula_weight\n    _entity.details\n     1 polymer      10916\n    ;              The enzymatically competent form of HIV\n                   protease is a dimer. This entity\n                   corresponds to one monomer of an active dimer.\n    ;\n     2 non-polymer '762'  .\n     3 water        18    .\n"]},"_entity.details":{"_item_description.description":["              A description of special aspects of the entity."],"_item.name":["_entity.details"],"_item.category_id":["entity"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity.formula_weight":{"_item_description.description":["              Formula mass in daltons of the entity."],"_item.name":["_entity.formula_weight"],"_item.category_id":["entity"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"_entity.id":{"_item_description.description":["              The value of _entity.id must uniquely identify a record in the\n               ENTITY list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_entity.id","_atom_site.label_entity_id","_entity_keywords.entity_id","_entity_link.entity_id_1","_entity_link.entity_id_2","_entity_name_com.entity_id","_entity_name_sys.entity_id","_entity_poly.entity_id","_entity_poly_seq.entity_id","_entity_src_gen.entity_id","_entity_src_nat.entity_id","_struct_asym.entity_id","_struct_ref.entity_id"],"_item.category_id":["entity","atom_site","entity_keywords","entity_link","entity_link","entity_name_com","entity_name_sys","entity_poly","entity_poly_seq","entity_src_gen","entity_src_nat","struct_asym","struct_ref"],"_item.mandatory_code":["yes","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_type.code":["code"],"_item_linked.child_name":["_atom_site.label_entity_id","_entity_keywords.entity_id","_entity_link.entity_id_1","_entity_link.entity_id_2","_entity_name_com.entity_id","_entity_name_sys.entity_id","_entity_poly.entity_id","_entity_poly_seq.entity_id","_entity_src_gen.entity_id","_entity_src_nat.entity_id","_struct_asym.entity_id","_struct_ref.entity_id"],"_item_linked.parent_name":["_entity.id","_entity.id","_entity.id","_entity.id","_entity.id","_entity.id","_entity.id","_entity_poly.entity_id","_entity.id","_entity.id","_entity.id","_entity.id"]},"_entity.src_method":{"_item_description.description":["              The method by which the sample for the entity was produced.\n               Entities isolated directly from natural sources (tissues, soil\n               samples etc.) are expected to have further information in the\n               ENTITY_SRC_NAT category. Entities isolated from genetically\n               manipulated sources are expected to have further information in\n               the ENTITY_SRC_GEN category."],"_item.name":["_entity.src_method"],"_item.category_id":["entity"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["nat","man","syn"],"_item_enumeration.detail":["                                 entity isolated from a natural source","                                 entity isolated from a genetically\n                                  manipulated source","                                 entity obtained synthetically"]},"_entity.type":{"_item_description.description":["              Defines the type of the entity.\n\n               Polymer entities are expected to have corresponding\n               ENTITY_POLY and associated entries.\n\n               Non-polymer entities are expected to have corresponding\n               CHEM_COMP and associated entries.\n\n               Water entities are not expected to have corresponding\n               entries in the ENTITY category."],"_item.name":["_entity.type"],"_item.category_id":["entity"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["polymer","non-polymer","water"],"_item_enumeration.detail":["entity is a polymer","entity is not a polymer","water in the solvent model"]},"entity_keywords":{"_category.description":["              Data items in the ENTITY_KEYWORDS category specify keywords\n               relevant to the molecular entities. Note that this list of\n               keywords is separate from the list that is used for the\n               STRUCT_BIOL data items and is intended to provide only the\n               information that one would know about the molecular entity *if\n               one did not know its structure*. Hence polypeptides are simply\n               polypeptides, not cytokines or beta-alpha-barrels, and\n               polyribonucleic acids are simply poly-RNA, not transfer-\n               RNA."],"_category.id":["entity_keywords"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_keywords.entity_id","_entity_keywords.text"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_keywords.entity_id\n    _entity_keywords.text\n      1  'polypeptide'\n      2  'natural product, inhibitor, reduced peptide'"]},"_entity_keywords.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_keywords.entity_id"],"_item.mandatory_code":["yes"]},"_entity_keywords.text":{"_item_description.description":["              Keywords describing this entity."],"_item.name":["_entity_keywords.text"],"_item.category_id":["entity_keywords"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["polypeptide","natural product","polysaccharide"]},"entity_link":{"_category.description":["              Data items in the ENTITY_LINK category give details about\n               the links between entities."],"_category.id":["entity_link"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_link.link_id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_entity_link.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the\n               CHEM_LINK category."],"_item.name":["_entity_link.link_id"],"_item.mandatory_code":["yes"]},"_entity_link.details":{"_item_description.description":["              A description of special aspects of a link between\n               chemical components in the structure."],"_item.name":["_entity_link.details"],"_item.category_id":["entity_link"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity_link.entity_id_1":{"_item_description.description":["              The entity ID of the first of the two entities joined by the\n               link.\n\n               This data item is a pointer to _entity.id in the ENTITY\n               category."],"_item.name":["_entity_link.entity_id_1"],"_item.mandatory_code":["yes"]},"_entity_link.entity_id_2":{"_item_description.description":["              The entity ID of the second of the two entities joined by the\n               link.\n\n               This data item is a pointer to _entity.id in the ENTITY\n               category."],"_item.name":["_entity_link.entity_id_2"],"_item.mandatory_code":["yes"]},"_entity_link.entity_seq_num_1":{"_item_description.description":["              For a polymer entity, the sequence number in the first of\n               the two entities containing the link.\n\n               This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_entity_link.entity_seq_num_1"],"_item.mandatory_code":["no"]},"_entity_link.entity_seq_num_2":{"_item_description.description":["              For a polymer entity, the sequence number in the second of\n               the two entities containing the link.\n\n               This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_entity_link.entity_seq_num_2"],"_item.mandatory_code":["no"]},"entity_name_com":{"_category.description":["              Data items in the ENTITY_NAME_COM category record the common name\n               or names associated with the entity. In some cases, the entity\n               name may not be the same as the name of the biological structure.\n               For example, haemoglobin alpha chain would be the entity common\n               name, not haemoglobin."],"_category.id":["entity_name_com"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_name_com.entity_id","_entity_name_com.name"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_name_com.entity_id\n    _entity_name_com.name\n     1  'HIV-1 protease monomer'\n     1  'HIV-1 PR monomer'\n     2  'acetyl-pepstatin'\n     2  'acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine'\n     3  'water'"]},"_entity_name_com.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_name_com.entity_id"],"_item.mandatory_code":["yes"]},"_entity_name_com.name":{"_item_description.description":["              A common name for the entity."],"_item.name":["_entity_name_com.name"],"_item.category_id":["entity_name_com"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["HIV protease monomer","hemoglobin alpha chain","2-fluoro-1,4-dichloro benzene","arbutin"]},"entity_name_sys":{"_category.description":["              Data items in the ENTITY_NAME_SYS category record the systematic\n               name or names associated with the entity and the system that\n               was used to construct the systematic name. In some cases, the\n               entity name may not be the same as the name of the biological\n               structure."],"_category.id":["entity_name_sys"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_name_sys.entity_id","_entity_name_sys.name"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_name_sys.entity_id\n    _entity_name_sys.name\n      1  'EC 3.4.23.16'\n      2  'acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta'\n      3  water"]},"_entity_name_sys.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_name_sys.entity_id"],"_item.mandatory_code":["yes"]},"_entity_name_sys.name":{"_item_description.description":["              The systematic name for the entity."],"_item.name":["_entity_name_sys.name"],"_item.category_id":["entity_name_sys"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["hydroquinone-beta-D-pyranoside","EC 2.1.1.1","2-fluoro-1,4-dichlorobenzene"]},"_entity_name_sys.system":{"_item_description.description":["              The system used to generate the systematic name of the entity."],"_item.name":["_entity_name_sys.system"],"_item.category_id":["entity_name_sys"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Chemical Abstracts conventions","enzyme convention","Sigma catalog"]},"entity_poly":{"_category.description":["              Data items in the ENTITY_POLY category record details about the\n               polymer, such as the type of the polymer, the number of\n               monomers and whether it has nonstandard features."],"_category.id":["entity_poly"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_poly.entity_id"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_poly.entity_id\n    _entity_poly.type\n    _entity_poly.nstd_chirality\n    _entity_poly.nstd_linkage\n    _entity_poly.nstd_monomer\n    _entity_poly.type_details\n     1  polypeptide(L)  no  no  no  ."]},"_entity_poly.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_poly.entity_id"],"_item.mandatory_code":["yes"]},"_entity_poly.nstd_chirality":{"_item_description.description":["              A flag to indicate whether the polymer contains at least\n               one monomer unit with chirality different from that specified in\n               _entity_poly.type."],"_item.name":["_entity_poly.nstd_chirality"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["                                 polymer contains no monomers with different\n                                  chirality","                                 abbreviation for \"no\"","                                 polymer contains at least one monomer with\n                                  different chirality","                                 abbreviation for \"yes\""]},"_entity_poly.nstd_linkage":{"_item_description.description":["              A flag to indicate whether the polymer contains at least\n               one monomer-to-monomer link different from that implied by\n               _entity_poly.type."],"_item.name":["_entity_poly.nstd_linkage"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["polymer contains no different links","abbreviation for \"no\"","                                 polymer contains at least one different\n                                  link","abbreviation for \"yes\""]},"_entity_poly.nstd_monomer":{"_item_description.description":["              A flag to indicate whether the polymer contains at least\n               one monomer that is not considered standard."],"_item.name":["_entity_poly.nstd_monomer"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["polymer contains no nonstandard monomers","abbreviation for \"no\"","                                 polymer contains at least one nonstandard\n                                  monomer","abbreviation for \"yes\""]},"_entity_poly.number_of_monomers":{"_item_description.description":["              The number of monomers in the polymer."],"_item.name":["_entity_poly.number_of_monomers"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_entity_poly.type":{"_item_description.description":["              The type of the polymer."],"_item.name":["_entity_poly.type"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["polypeptide(D)","polypeptide(L)","polydeoxyribonucleotide","polyribonucleotide","polysaccharide(D)","polysaccharide(L)","other"]},"_entity_poly.type_details":{"_item_description.description":["              A description of special aspects of the polymer type."],"_item.name":["_entity_poly.type_details"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["monomer Ala 16 is a D-amino acid","the oligomer contains alternating RNA and DNA units"]},"entity_poly_seq":{"_category.description":["              Data items in the ENTITY_POLY_SEQ category specify the sequence\n               of monomers in a polymer. Allowance is made for the possibility\n               of microheterogeneity in a sample by allowing a given sequence\n               number to be correlated with more than one monomer ID. The\n               corresponding ATOM_SITE entries should reflect this\n               heterogeneity."],"_category.id":["entity_poly_seq"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_poly_seq.entity_id","_entity_poly_seq.num","_entity_poly_seq.mon_id"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_poly_seq.entity_id\n    _entity_poly_seq.num\n    _entity_poly_seq.mon_id\n      1  1  PRO   1  2  GLN   1  3  ILE   1  4  THR   1  5  LEU\n      1  6  TRP   1  7  GLN   1  8  ARG   1  9  PRO   1 10  LEU\n      1 11  VAL   1 12  THR   1 13  ILE   1 14  LYS   1 15  ILE\n      1 16  GLY   1 17  GLY   1 18  GLN   1 19  LEU   1 20  LYS\n      1 21  GLU   1 22  ALA   1 23  LEU   1 24  LEU   1 25  ASP\n    # - - - - data truncated for brevity - - - -"]},"_entity_poly_seq.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_poly_seq.entity_id"],"_item.mandatory_code":["yes"]},"_entity_poly_seq.hetero":{"_item_description.description":["              A flag to indicate whether this monomer in the polymer is\n               heterogeneous in sequence. This would be rare."],"_item.name":["_entity_poly_seq.hetero"],"_item.category_id":["entity_poly_seq"],"_item.mandatory_code":["no"],"_item_default.value":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["sequence is not heterogeneous at this monomer","abbreviation for \"no\"","sequence is heterogeneous at this monomer","abbreviation for \"yes\""]},"_entity_poly_seq.mon_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_entity_poly_seq.mon_id"],"_item.mandatory_code":["yes"]},"_entity_poly_seq.num":{"_item_description.description":["              The value of _entity_poly_seq.num must uniquely and sequentially\n               identify a record in the ENTITY_POLY_SEQ list.\n\n               Note that this item must be a number and that the sequence\n               numbers must progress in increasing numerical order."],"_item.name":["_entity_poly_seq.num","_atom_site.label_seq_id","_entity_link.entity_seq_num_1","_entity_link.entity_seq_num_2","_geom_angle.atom_site_label_seq_id_1","_geom_angle.atom_site_label_seq_id_2","_geom_angle.atom_site_label_seq_id_3","_geom_bond.atom_site_label_seq_id_1","_geom_bond.atom_site_label_seq_id_2","_geom_contact.atom_site_label_seq_id_1","_geom_contact.atom_site_label_seq_id_2","_geom_hbond.atom_site_label_seq_id_A","_geom_hbond.atom_site_label_seq_id_D","_geom_hbond.atom_site_label_seq_id_H","_geom_torsion.atom_site_label_seq_id_1","_geom_torsion.atom_site_label_seq_id_2","_geom_torsion.atom_site_label_seq_id_3","_geom_torsion.atom_site_label_seq_id_4","_struct_conf.beg_label_seq_id","_struct_conf.end_label_seq_id","_struct_conn.ptnr1_label_seq_id","_struct_conn.ptnr2_label_seq_id","_struct_mon_nucl.label_seq_id","_struct_mon_prot.label_seq_id","_struct_mon_prot_cis.label_seq_id","_struct_ncs_dom_lim.beg_label_seq_id","_struct_ncs_dom_lim.end_label_seq_id","_struct_ref_seq.seq_align_beg","_struct_ref_seq.seq_align_end","_struct_ref_seq_dif.seq_num","_struct_sheet_hbond.range_1_beg_label_seq_id","_struct_sheet_hbond.range_1_end_label_seq_id","_struct_sheet_hbond.range_2_beg_label_seq_id","_struct_sheet_hbond.range_2_end_label_seq_id","_struct_sheet_range.beg_label_seq_id","_struct_sheet_range.end_label_seq_id","_struct_site_gen.label_seq_id"],"_item.category_id":["entity_poly_seq","atom_site","entity_link","entity_link","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_conf","struct_conf","struct_conn","struct_conn","struct_mon_nucl","struct_mon_prot","struct_mon_prot_cis","struct_ncs_dom_lim","struct_ncs_dom_lim","struct_ref_seq","struct_ref_seq","struct_ref_seq_dif","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_range","struct_sheet_range","struct_site_gen"],"_item.mandatory_code":["yes","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_atom_site.label_seq_id","_entity_link.entity_seq_num_1","_entity_link.entity_seq_num_2","_geom_angle.atom_site_label_seq_id_1","_geom_angle.atom_site_label_seq_id_2","_geom_angle.atom_site_label_seq_id_3","_geom_bond.atom_site_label_seq_id_1","_geom_bond.atom_site_label_seq_id_2","_geom_contact.atom_site_label_seq_id_1","_geom_contact.atom_site_label_seq_id_2","_geom_hbond.atom_site_label_seq_id_A","_geom_hbond.atom_site_label_seq_id_D","_geom_hbond.atom_site_label_seq_id_H","_geom_torsion.atom_site_label_seq_id_1","_geom_torsion.atom_site_label_seq_id_2","_geom_torsion.atom_site_label_seq_id_3","_geom_torsion.atom_site_label_seq_id_4","_struct_conf.beg_label_seq_id","_struct_conf.end_label_seq_id","_struct_conn.ptnr1_label_seq_id","_struct_conn.ptnr2_label_seq_id","_struct_mon_nucl.label_seq_id","_struct_mon_prot.label_seq_id","_struct_mon_prot_cis.label_seq_id","_struct_ncs_dom_lim.beg_label_seq_id","_struct_ncs_dom_lim.end_label_seq_id","_struct_ref_seq.seq_align_beg","_struct_ref_seq.seq_align_end","_struct_ref_seq_dif.seq_num","_struct_sheet_hbond.range_1_beg_label_seq_id","_struct_sheet_hbond.range_1_end_label_seq_id","_struct_sheet_hbond.range_2_beg_label_seq_id","_struct_sheet_hbond.range_2_end_label_seq_id","_struct_sheet_range.beg_label_seq_id","_struct_sheet_range.end_label_seq_id","_struct_site_gen.label_seq_id"],"_item_linked.parent_name":["_entity_poly_seq.num","_entity_poly_seq.num","_entity_poly_seq.num","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_entity_poly_seq.num","_entity_poly_seq.num","_entity_poly_seq.num","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"entity_src_gen":{"_category.description":["              Data items in the ENTITY_SRC_GEN category record details of\n               the source from which the entity was obtained in cases\n               where the source was genetically manipulated.  The\n               following are treated separately:  items pertaining to the tissue\n               from which the gene was obtained, items pertaining to the host\n               organism for gene expression and items pertaining to the actual\n               producing organism (plasmid)."],"_category.id":["entity_src_gen"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_src_gen.entity_id"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_src_gen.entity_id\n    _entity_src_gen.gene_src_common_name\n    _entity_src_gen.gene_src_genus\n    _entity_src_gen.gene_src_species\n    _entity_src_gen.gene_src_strain\n    _entity_src_gen.host_org_common_name\n    _entity_src_gen.host_org_genus\n    _entity_src_gen.host_org_species\n    _entity_src_gen.plasmid_name\n     1  'HIV-1'  '?'  '?'  'NY-5'\n        'bacteria'  'Escherichia'  'coli'  'pB322'"]},"_entity_src_gen.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_src_gen.entity_id"],"_item.mandatory_code":["yes"]},"_entity_src_gen.gene_src_common_name":{"_item_description.description":["              The common name of the natural organism from which the gene was\n               obtained."],"_item.name":["_entity_src_gen.gene_src_common_name"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["man","yeast","bacteria"]},"_entity_src_gen.gene_src_details":{"_item_description.description":["              A description of special aspects of the natural organism from\n               which the gene was obtained."],"_item.name":["_entity_src_gen.gene_src_details"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity_src_gen.gene_src_genus":{"_item_description.description":["              The genus of the natural organism from which the gene was\n               obtained."],"_item.name":["_entity_src_gen.gene_src_genus"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Homo","Saccharomyces","Escherichia"]},"_entity_src_gen.gene_src_species":{"_item_description.description":["              The species of the natural organism from which the gene was\n               obtained."],"_item.name":["_entity_src_gen.gene_src_species"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["sapiens","cerevisiae","coli"]},"_entity_src_gen.gene_src_strain":{"_item_description.description":["              The strain of the natural organism from which the gene was\n               obtained, if relevant."],"_item.name":["_entity_src_gen.gene_src_strain"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["DH5a","BMH 71-18"]},"_entity_src_gen.gene_src_tissue":{"_item_description.description":["              The tissue of the natural organism from which the gene was\n               obtained."],"_item.name":["_entity_src_gen.gene_src_tissue"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["heart","liver","eye lens"]},"_entity_src_gen.gene_src_tissue_fraction":{"_item_description.description":["              The subcellular fraction of the tissue of the natural organism\n               from which the gene was obtained."],"_item.name":["_entity_src_gen.gene_src_tissue_fraction"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["mitochondria","nucleus","membrane"]},"_entity_src_gen.host_org_common_name":{"_item_description.description":["              The common name of the organism that served as host for the\n               production of the entity."],"_item.name":["_entity_src_gen.host_org_common_name"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["yeast","bacteria"]},"_entity_src_gen.host_org_details":{"_item_description.description":["              A description of special aspects of the organism that served as\n               host for the production of the entity."],"_item.name":["_entity_src_gen.host_org_details"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity_src_gen.host_org_genus":{"_item_description.description":["              The genus of the organism that served as host for the production\n               of the entity."],"_item.name":["_entity_src_gen.host_org_genus"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Saccharomyces","Escherichia"]},"_entity_src_gen.host_org_species":{"_item_description.description":["              The species of the organism that served as host for the\n               production of the entity."],"_item.name":["_entity_src_gen.host_org_species"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["cerevisiae","coli"]},"_entity_src_gen.host_org_strain":{"_item_description.description":["              The strain of the organism that served as host for the\n               production of the entity."],"_item.name":["_entity_src_gen.host_org_strain"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["DH5a","BMH 71-18"]},"_entity_src_gen.plasmid_details":{"_item_description.description":["              A description of special aspects of the plasmid that produced the\n               entity in the host organism."],"_item.name":["_entity_src_gen.plasmid_details"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity_src_gen.plasmid_name":{"_item_description.description":["              The name of the plasmid that produced the entity in the host\n               organism."],"_item.name":["_entity_src_gen.plasmid_name"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["pET3C","pT123sab"]},"entity_src_nat":{"_category.description":["              Data items in the ENTITY_SRC_NAT category record details of\n               the source from which the entity was obtained in cases\n               where the entity was isolated directly from a natural tissue."],"_category.id":["entity_src_nat"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_src_nat.entity_id"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_src_nat.entity_id\n    _entity_src_nat.common_name\n    _entity_src_nat.genus\n    _entity_src_nat.species\n    _entity_src_nat.details\n     2  'bacteria'  'Actinomycetes' '?'\n    ;    Acetyl-pepstatin was isolated by Dr. K. Oda, Osaka\n         Prefecture University, and provided to us by Dr. Ben\n         Dunn, University of Florida, and Dr. J. Kay, University\n         of Wales.\n    ;"]},"_entity_src_nat.common_name":{"_item_description.description":["              The common name of the organism from which the entity\n               was isolated."],"_item.name":["_entity_src_nat.common_name"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["man","yeast","bacteria"]},"_entity_src_nat.details":{"_item_description.description":["              A description of special aspects of the organism from which the\n               entity was isolated."],"_item.name":["_entity_src_nat.details"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity_src_nat.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_src_nat.entity_id"],"_item.mandatory_code":["yes"]},"_entity_src_nat.genus":{"_item_description.description":["              The genus of the organism from which the entity was isolated."],"_item.name":["_entity_src_nat.genus"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["Homo","Saccharomyces","Escherichia"]},"_entity_src_nat.species":{"_item_description.description":["              The species of the organism from which the entity was isolated."],"_item.name":["_entity_src_nat.species"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["sapiens","cerevisiae","coli"]},"_entity_src_nat.strain":{"_item_description.description":["              The strain of the organism from which the entity was isolated."],"_item.name":["_entity_src_nat.strain"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["DH5a","BMH 71-18"]},"_entity_src_nat.tissue":{"_item_description.description":["              The tissue of the organism from which the entity was isolated."],"_item.name":["_entity_src_nat.tissue"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["heart","liver","eye lens"]},"_entity_src_nat.tissue_fraction":{"_item_description.description":["              The subcellular fraction of the tissue of the organism from\n               which the entity was isolated."],"_item.name":["_entity_src_nat.tissue_fraction"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["mitochondria","nucleus","membrane"]},"entry":{"_category.description":["              There is only one item in the ENTRY category, _entry.id. This\n               data item gives a name to this entry and is indirectly a key to\n               the categories (such as CELL, GEOM, EXPTL) that describe\n               information pertinent to the entire data block."],"_category.id":["entry"],"_category.mandatory_code":["no"],"_category_key.name":["_entry.id"],"_category_group.id":["inclusive_group","entry_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _entry.id                              '5HVP'","\n    _entry.id                              'TOZ'"]},"_entry.id":{"_item_description.description":["              The value of _entry.id identifies the data block.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_entry.id","_atom_sites.entry_id","_cell.entry_id","_cell_measurement.entry_id","_chemical.entry_id","_chemical_formula.entry_id","_computing.entry_id","_database.entry_id","_database_PDB_matrix.entry_id","_entry_link.entry_id","_exptl.entry_id","_geom.entry_id","_journal.entry_id","_phasing_averaging.entry_id","_phasing_isomorphous.entry_id","_phasing_MAD.entry_id","_phasing_MIR.entry_id","_publ.entry_id","_publ_manuscript_incl.entry_id","_refine.entry_id","_refine_analyze.entry_id","_reflns.entry_id","_struct.entry_id","_struct_keywords.entry_id","_struct_mon_details.entry_id","_symmetry.entry_id"],"_item.category_id":["entry","atom_sites","cell","cell_measurement","chemical","chemical_formula","computing","database","database_PDB_matrix","entry_link","exptl","geom","journal","phasing_averaging","phasing_isomorphous","phasing_MAD","phasing_MIR","publ","publ_manuscript_incl","refine","refine_analyze","reflns","struct","struct_keywords","struct_mon_details","symmetry"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_aliases.alias_name":["_audit_block_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_atom_sites.entry_id","_cell.entry_id","_cell_measurement.entry_id","_chemical.entry_id","_chemical_formula.entry_id","_computing.entry_id","_database.entry_id","_database_PDB_matrix.entry_id","_entry_link.entry_id","_exptl.entry_id","_geom.entry_id","_journal.entry_id","_phasing_averaging.entry_id","_phasing_isomorphous.entry_id","_phasing_MAD.entry_id","_phasing_MIR.entry_id","_publ.entry_id","_publ_manuscript_incl.entry_id","_refine.entry_id","_refine_analyze.entry_id","_reflns.entry_id","_struct.entry_id","_struct_keywords.entry_id","_struct_mon_details.entry_id","_symmetry.entry_id"],"_item_linked.parent_name":["_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id"],"_item_type.code":["code"]},"entry_link":{"_category.description":["              Data items in the ENTRY_LINK category record the\n               relationships between the current data block\n               identified by _entry.id and other data blocks\n               within the current file which may be referenced\n               in the current data block."],"_category.id":["entry_link"],"_category.mandatory_code":["no"],"_category_key.name":["_entry_link.id","_entry_link.entry_id"],"_category_group.id":["inclusive_group","entry_group"],"_category_examples.detail":["\n    Example 1 - example file for the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."],"_category_examples.case":["\n    loop_\n    _entry_link.id\n    _entry_link.entry_id\n    _entry_link.details\n     KSE_COM  KSE_TEXT\n              'experimental data common to ref./mod. structures'\n     KSE_REF  KSE_TEXT  'reference structure'\n     KSE_MOD  KSE_TEXT  'modulated structure'"]},"_entry_link.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_entry_link.entry_id"],"_item.mandatory_code":["yes"]},"_entry_link.id":{"_item_description.description":["              The value of _entry_link.id identifies a data block\n               related to the current data block."],"_item.name":["_entry_link.id"],"_item.category_id":["entry_link"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_audit_link_block_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"]},"_entry_link.details":{"_item_description.description":["              A description of the relationship between the data blocks\n               identified by _entry_link.id and _entry_link.entry_id."],"_item.name":["_entry_link.details"],"_item.category_id":["entry_link"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_link_block_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"exptl":{"_category.description":["              Data items in the EXPTL category record details about the\n               experimental work prior to the intensity measurements and\n               details about the absorption-correction technique employed."],"_category.id":["exptl"],"_category.mandatory_code":["no"],"_category_key.name":["_exptl.entry_id"],"_category_group.id":["inclusive_group","exptl_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4."],"_category_examples.case":["\n    _exptl.entry_id                    datablock1\n    _exptl.absorpt_coefficient_mu      1.22\n    _exptl.absorpt_correction_T_max    0.896\n    _exptl.absorpt_correction_T_min    0.802\n    _exptl.absorpt_correction_type     integration\n    _exptl.absorpt_process_details\n    ; Gaussian grid method from SHELX76\n      Sheldrick, G. M., \"SHELX-76: structure determination and\n      refinement program\", Cambridge University, UK, 1976\n    ;\n    _exptl.crystals_number             1\n    _exptl.details\n    ; Enraf-Nonius LT2 liquid nitrogen variable-temperature\n      device used\n    ;\n    _exptl.method             'single-crystal x-ray diffraction'\n    _exptl.method_details\n    ; graphite monochromatized Cu K(alpha) fixed tube and\n      Enraf-Nonius CAD4 diffractometer used\n    ;"]},"_exptl.absorpt_coefficient_mu":{"_item_description.description":["              The absorption coefficient mu in reciprocal millimetres\n               calculated from the atomic content of the cell, the density and\n               the radiation wavelength."],"_item.name":["_exptl.absorpt_coefficient_mu"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_absorpt_coefficient_mu"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["reciprocal_millimetres"]},"_exptl.absorpt_correction_t_max":{"_item_description.description":["              The maximum transmission factor for the crystal and radiation.\n               The maximum and minimum transmission factors are also referred\n               to as the absorption correction\n               A or 1/A*."],"_item.name":["_exptl.absorpt_correction_T_max"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_absorpt_correction_T_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"]},"_exptl.absorpt_correction_t_min":{"_item_description.description":["              The minimum transmission factor for the crystal and radiation.\n               The maximum and minimum transmission factors are also referred\n               to as the absorption correction\n               A or 1/A*."],"_item.name":["_exptl.absorpt_correction_T_min"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_absorpt_correction_T_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"]},"_exptl.absorpt_correction_type":{"_item_description.description":["              The absorption correction type and method. The value\n               'empirical' should NOT be used unless more detailed\n               information is not available."],"_item.name":["_exptl.absorpt_correction_type"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_absorpt_correction_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["analytical","cylinder","empirical","gaussian","integration","multi-scan","none","numerical","psi-scan","refdelf","sphere"],"_item_enumeration.detail":["analytical from crystal shape","cylindrical","empirical from intensities","Gaussian from crystal shape","integration from crystal shape","symmetry-related measurements","no correction applied","numerical from crystal shape","psi-scan corrections","refined from delta-F","spherical"]},"_exptl.absorpt_process_details":{"_item_description.description":["              Description of the absorption process applied to the\n               intensities. A literature reference should be supplied for\n               psi-scan techniques."],"_item.name":["_exptl.absorpt_process_details"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_absorpt_process_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Tompa analytical"]},"_exptl.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_exptl.entry_id"],"_item.mandatory_code":["yes"]},"_exptl.crystals_number":{"_item_description.description":["              The total number of crystals used in the  measurement of\n               intensities."],"_item.name":["_exptl.crystals_number"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystals_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_exptl.details":{"_item_description.description":["              Any special information about the experimental work prior to the\n               intensity measurement. See also _exptl_crystal.preparation."],"_item.name":["_exptl.details"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_exptl.method":{"_item_description.description":["              The method used in the experiment."],"_item.name":["_exptl.method"],"_item.category_id":["exptl"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["single-crystal x-ray diffraction","single-crystal neutron diffraction","single-crystal electron diffraction","fiber x-ray diffraction","fiber neutron diffraction","fiber electron diffraction","single-crystal joint x-ray and neutron diffraction","single-crystal joint x-ray and electron diffraction","solution nmr","solid-state nmr","theoretical model","other"]},"_exptl.method_details":{"_item_description.description":["              A description of special aspects of the experimental method."],"_item.name":["_exptl.method_details"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["29 structures","minimized average structure"]},"exptl_crystal":{"_category.description":["              Data items in the EXPTL_CRYSTAL category record the results of\n               experimental measurements on the crystal or crystals used,\n               such as shape, size or density."],"_category.id":["exptl_crystal"],"_category.mandatory_code":["no"],"_category_key.name":["_exptl_crystal.id"],"_category_group.id":["inclusive_group","exptl_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4.","\n    Example 2 - using separate items to define upper and lower\n                limits for a value.","\n    Example 3 - here the density was measured at some\n                    unspecified temperature below room temperature."],"_category_examples.case":["\n    _exptl_crystal.id                  xst2l\n    _exptl_crystal.colour              'pale yellow'\n    _exptl_crystal.density_diffrn      1.113\n    _exptl_crystal.density_Matthews    1.01\n    _exptl_crystal.density_meas        1.11\n    _exptl_crystal.density_meas_temp   294.5\n    _exptl_crystal.density_method      'neutral buoyancy'\n    _exptl_crystal.density_percent_sol 0.15\n                                   # P = 1 - (1.23*N*MMass) / V\n    _exptl_crystal.description         'hexagonal rod, uncut'\n    _exptl_crystal.F_000               202\n    _exptl_crystal.preparation\n    ; hanging drop, crystal soaked in 10% ethylene glycol for\n      10 h, then placed in nylon loop at data collection time\n    ;\n    _exptl_crystal.size_max            0.30\n    _exptl_crystal.size_mid            0.20\n    _exptl_crystal.size_min            0.05\n    _exptl_crystal.size_rad            0.025","   _exptl_crystal.density_meas_gt       2.5\n    _exptl_crystal.density_meas_lt       5.0","   _exptl_crystal.density_meas_temp_lt 300"]},"_exptl_crystal.colour":{"_item_description.description":["              The colour of the crystal."],"_item.name":["_exptl_crystal.colour"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_colour"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["dark green"]},"_exptl_crystal.density_diffrn":{"_item_description.description":["              Density values calculated from the crystal cell and contents. The\n               units are megagrams per cubic metre (grams per cubic centimetre)."],"_item.name":["_exptl_crystal.density_diffrn"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_density_diffrn"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_exptl_crystal.density_matthews":{"_item_description.description":["              The density of the crystal, expressed as the ratio of the\n               volume of the asymmetric unit to the molecular mass of a\n               monomer of the structure, in units of angstroms^3^ per dalton.\n\n               Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497."],"_item.name":["_exptl_crystal.density_Matthews"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_exptl_crystal.density_method":{"_item_description.description":["              The method used to measure _exptl_crystal.density_meas."],"_item.name":["_exptl_crystal.density_method"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_density_method"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_exptl_crystal.density_percent_sol":{"_item_description.description":["              Density value P calculated from the crystal cell and contents,\n               expressed as per cent solvent.\n\n               P = 1 - (1.23 N MMass) / V\n\n               N     = the number of molecules in the unit cell\n               MMass = the molecular mass of each molecule (gm/mole)\n               V     = the volume of the unit cell (A^3^)\n               1.23  = a conversion factor evaluated as:\n\n                       (0.74 cm^3^/g) (10^24^ A^3^/cm^3^)\n                       --------------------------------------\n                            (6.02*10^23^) molecules/mole\n\n                       where 0.74 is an assumed value for the partial specific\n                       volume of the molecule"],"_item.name":["_exptl_crystal.density_percent_sol"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_exptl_crystal.description":{"_item_description.description":["              A description of the quality and habit of the crystal.\n               The crystal dimensions should not normally be reported here;\n               use instead the specific items in the EXPTL_CRYSTAL category\n               relating to size for the gross dimensions of the crystal and\n               data items in the EXPTL_CRYSTAL_FACE category to describe the\n               relationship between individual faces."],"_item.name":["_exptl_crystal.description"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_exptl_crystal.f_000":{"_item_description.description":["              The effective number of electrons in the crystal unit cell\n               contributing to F(000). This may contain dispersion contributions\n               and is calculated as\n\n               F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^\n\n               f~r~ = real part of the scattering factors at theta = 0 degree\n               f~i~ = imaginary part of the scattering factors at\n               theta = 0 degree\n\n                      the sum is taken over each atom in the unit cell"],"_item.name":["_exptl_crystal.F_000"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_F_000"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_exptl_crystal.id":{"_item_description.description":["              The value of _exptl_crystal.id must uniquely identify a record in\n               the EXPTL_CRYSTAL list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_exptl_crystal.id","_exptl_crystal_face.crystal_id","_exptl_crystal_grow.crystal_id","_exptl_crystal_grow_comp.crystal_id","_diffrn.crystal_id","_refln.crystal_id"],"_item.category_id":["exptl_crystal","exptl_crystal_face","exptl_crystal_grow","exptl_crystal_grow_comp","diffrn","refln"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes"],"_item_aliases.alias_name":["_exptl_crystal_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_diffrn.crystal_id","_exptl_crystal_grow.crystal_id","_exptl_crystal_face.crystal_id","_exptl_crystal_grow_comp.crystal_id","_refln.crystal_id"],"_item_linked.parent_name":["_exptl_crystal.id","_exptl_crystal.id","_exptl_crystal.id","_exptl_crystal.id","_exptl_crystal.id"],"_item_type.code":["code"]},"_exptl_crystal.preparation":{"_item_description.description":["              Details of crystal growth and preparation of the crystal (e.g.\n               mounting) prior to the intensity measurements."],"_item.name":["_exptl_crystal.preparation"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_preparation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["mounted in an argon-filled quartz capillary"]},"_exptl_crystal.size_max":{"_item_description.description":["              The maximum dimension of the crystal. This item may appear in a\n               list with _exptl_crystal.id if multiple crystals are used in the\n               experiment."],"_item.name":["_exptl_crystal.size_max"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_size_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_exptl_crystal.size_mid":{"_item_description.description":["              The medial dimension of the crystal. This item may appear in a\n               list with _exptl_crystal.id if multiple crystals are used in the\n               experiment."],"_item.name":["_exptl_crystal.size_mid"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_size_mid"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_exptl_crystal.size_min":{"_item_description.description":["              The minimum dimension of the crystal. This item may appear in a\n               list with _exptl_crystal.id if multiple crystals are used in the\n               experiment."],"_item.name":["_exptl_crystal.size_min"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_size_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_exptl_crystal.size_rad":{"_item_description.description":["              The radius of the crystal, if the crystal is a sphere or a\n               cylinder. This item may appear in a list with _exptl_crystal.id\n               if multiple crystals are used in the experiment."],"_item.name":["_exptl_crystal.size_rad"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_size_rad"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"exptl_crystal_face":{"_category.description":["              Data items in the EXPTL_CRYSTAL_FACE category record details\n               of the crystal faces."],"_category.id":["exptl_crystal_face"],"_category.mandatory_code":["no"],"_category_key.name":["_exptl_crystal_face.crystal_id","_exptl_crystal_face.index_h","_exptl_crystal_face.index_k","_exptl_crystal_face.index_l"],"_category_group.id":["inclusive_group","exptl_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4\n                for the 100 face of crystal xstl1."],"_category_examples.case":["\n    _exptl_crystal_face.crystal_id     xstl1\n    _exptl_crystal_face.index_h        1\n    _exptl_crystal_face.index_k        0\n    _exptl_crystal_face.index_l        0\n    _exptl_crystal_face.diffr_chi      42.56\n    _exptl_crystal_face.diffr_kappa    30.23\n    _exptl_crystal_face.diffr_phi      -125.56\n    _exptl_crystal_face.diffr_psi      -0.34\n    _exptl_crystal_face.perp_dist      0.025"]},"_exptl_crystal_face.crystal_id":{"_item_description.description":["              This data item is a pointer to _exptl_crystal.id in the\n               EXPTL_CRYSTAL category."],"_item.name":["_exptl_crystal_face.crystal_id"],"_item.mandatory_code":["yes"]},"_exptl_crystal_face.diffr_chi":{"_item_description.description":["              The chi diffractometer setting angle in degrees for a specific\n               crystal face associated with _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.diffr_chi"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_face_diffr_chi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_exptl_crystal_face.diffr_kappa":{"_item_description.description":["              The kappa diffractometer setting angle in degrees for a specific\n               crystal face associated with _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.diffr_kappa"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_face_diffr_kappa"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_exptl_crystal_face.diffr_phi":{"_item_description.description":["              The phi diffractometer setting angle in degrees for a specific\n               crystal face associated with _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.diffr_phi"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_face_diffr_phi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_exptl_crystal_face.diffr_psi":{"_item_description.description":["              The psi diffractometer setting angle in degrees for a specific\n               crystal face associated with _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.diffr_psi"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_face_diffr_psi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_exptl_crystal_face.index_h":{"_item_description.description":["              Miller index h of the crystal face associated with the value\n               _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.index_h"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_exptl_crystal_face_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_exptl_crystal_face.index_k","_exptl_crystal_face.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_exptl_crystal_face.index_k":{"_item_description.description":["              Miller index k of the crystal face associated with the value\n               _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.index_k"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_exptl_crystal_face_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_exptl_crystal_face.index_h","_exptl_crystal_face.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_exptl_crystal_face.index_l":{"_item_description.description":["              Miller index l of the crystal face associated with the value\n               _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.index_l"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_exptl_crystal_face_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_exptl_crystal_face.index_h","_exptl_crystal_face.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_exptl_crystal_face.perp_dist":{"_item_description.description":["              The perpendicular distance in millimetres from the face to the\n               centre of rotation of the crystal."],"_item.name":["_exptl_crystal_face.perp_dist"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_face_perp_dist"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"exptl_crystal_grow":{"_category.description":["              Data items in the EXPTL_CRYSTAL_GROW category record details\n               about the conditions and methods used to grow the crystal."],"_category.id":["exptl_crystal_grow"],"_category.mandatory_code":["no"],"_category_key.name":["_exptl_crystal_grow.crystal_id"],"_category_group.id":["inclusive_group","exptl_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _exptl_crystal_grow.crystal_id      1\n    _exptl_crystal_grow.method          'hanging drop'\n    _exptl_crystal_grow.apparatus       'Linbro plates'\n    _exptl_crystal_grow.atmosphere      'room air'\n    _exptl_crystal_grow.pH              4.7\n    _exptl_crystal_grow.temp            18(3)\n    _exptl_crystal_grow.time            'approximately 2 days'"]},"_exptl_crystal_grow.apparatus":{"_item_description.description":["              The physical apparatus in which the crystal was grown."],"_item.name":["_exptl_crystal_grow.apparatus"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Linbro plate","sandwich box","ACA plates"]},"_exptl_crystal_grow.atmosphere":{"_item_description.description":["              The nature of the gas or gas mixture in which the crystal was\n               grown."],"_item.name":["_exptl_crystal_grow.atmosphere"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["room air","nitrogen","argon"]},"_exptl_crystal_grow.crystal_id":{"_item_description.description":["              This data item is a pointer to _exptl_crystal.id in the\n               EXPTL_CRYSTAL category."],"_item.name":["_exptl_crystal_grow.crystal_id"],"_item.mandatory_code":["yes"]},"_exptl_crystal_grow.details":{"_item_description.description":["              A description of special aspects of the crystal growth."],"_item.name":["_exptl_crystal_grow.details"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Solution 2 was prepared as a well solution and\n                                  mixed. A droplet containing 2 \\ml of solution\n                                  1 was delivered onto a cover slip; 2 \\ml of\n                                  solution 2 was added to the droplet without\n                                  mixing.","                                 Crystal plates were originally stored at room\n                                  temperature for 1 week but no nucleation\n                                  occurred. They were then transferred to 4\n                                  degrees C, at which temperature well formed\n                                  single crystals grew in 2 days.","                                 The dependence on pH for successful crystal\n                                  growth is very sharp. At pH 7.4 only showers\n                                  of tiny crystals grew, at pH 7.5 well formed\n                                  single crystals grew, at pH 7.6 no\n                                  crystallization occurred at all."]},"_exptl_crystal_grow.method":{"_item_description.description":["              The method used to grow the crystals."],"_item.name":["_exptl_crystal_grow.method"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["batch precipitation","batch dialysis","hanging drop vapor diffusion","sitting drop vapor diffusion"]},"_exptl_crystal_grow.method_ref":{"_item_description.description":["              A literature reference that describes the method used to grow\n               the crystals."],"_item.name":["_exptl_crystal_grow.method_ref"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["McPherson et al., 1988"]},"_exptl_crystal_grow.ph":{"_item_description.description":["              The pH at which the crystal was grown. If more than one pH was\n               employed during the crystallization process, the final pH should\n               be noted here and the protocol involving multiple pH values\n               should be described in _exptl_crystal_grow.details."],"_item.name":["_exptl_crystal_grow.pH"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_examples.case":["7.4","7.6","4.3"]},"_exptl_crystal_grow.pressure":{"_item_description.description":["              The ambient pressure in kilopascals at which the crystal was\n               grown."],"_item.name":["_exptl_crystal_grow.pressure"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_exptl_crystal_grow.pressure_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["kilopascals"]},"_exptl_crystal_grow.pressure_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _exptl_crystal_grow.pressure."],"_item.name":["_exptl_crystal_grow.pressure_esd"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_related.related_name":["_exptl_crystal_grow.pressure"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["kilopascals"]},"_exptl_crystal_grow.seeding":{"_item_description.description":["              A description of the protocol used for seeding the crystal\n               growth."],"_item.name":["_exptl_crystal_grow.seeding"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["macroseeding","                                 Microcrystals were introduced from a previous\n                                  crystal growth experiment by transfer with a\n                                  human hair."]},"_exptl_crystal_grow.seeding_ref":{"_item_description.description":["              A literature reference that describes the protocol used to seed\n               the crystal."],"_item.name":["_exptl_crystal_grow.seeding_ref"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Stura et al., 1989"]},"_exptl_crystal_grow.temp":{"_item_description.description":["              The temperature in kelvins at which the crystal was grown.\n               If more than one temperature was employed during the\n               crystallization process, the final temperature should be noted\n               here and the protocol  involving multiple temperatures should be\n               described in _exptl_crystal_grow.details."],"_item.name":["_exptl_crystal_grow.temp"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_exptl_crystal_grow.temp_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["kelvins"]},"_exptl_crystal_grow.temp_details":{"_item_description.description":["              A description of special aspects of temperature control during\n               crystal growth."],"_item.name":["_exptl_crystal_grow.temp_details"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_exptl_crystal_grow.temp_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _exptl_crystal_grow.temp."],"_item.name":["_exptl_crystal_grow.temp_esd"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_related.related_name":["_exptl_crystal_grow.temp"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"_exptl_crystal_grow.time":{"_item_description.description":["              The approximate time that the crystal took to grow to the size\n               used for data collection."],"_item.name":["_exptl_crystal_grow.time"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["overnight","2-4 days","6 months"]},"exptl_crystal_grow_comp":{"_category.description":["              Data items in the EXPTL_CRYSTAL_GROW_COMP category record\n               details about the components of the solutions that were 'mixed'\n               (by whatever means) to produce the crystal.\n\n               In general, solution 1 is the solution that contains the\n               molecule to be crystallized and solution 2 is the solution\n               that contains the precipitant. However, the number of solutions\n               required to describe the crystallization protocol is not limited\n               to 2.\n\n               Details of the crystallization protocol should be given in\n               _exptl_crystal_grow_comp.details using the solutions\n               described in EXPTL_CRYSTAL_GROW_COMP."],"_category.id":["exptl_crystal_grow_comp"],"_category.mandatory_code":["no"],"_category_key.name":["_exptl_crystal_grow_comp.id","_exptl_crystal_grow_comp.crystal_id"],"_category_group.id":["inclusive_group","exptl_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _exptl_crystal_grow_comp.crystal_id\n    _exptl_crystal_grow_comp.id\n    _exptl_crystal_grow_comp.sol_id\n    _exptl_crystal_grow_comp.name\n    _exptl_crystal_grow_comp.volume\n    _exptl_crystal_grow_comp.conc\n    _exptl_crystal_grow_comp.details\n     1 1  1  'HIV-1 protease'  '0.002 ml'  '6 mg/ml'\n    ; The protein solution was in a buffer containing 25 mM NaCl,\n      100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide\n    ;\n     1 2 2 'NaCl'         '0.200 ml'  '4    M' 'in 3 mM NaAzide'\n     1 3 2 'Acetic Acid'  '0.047 ml'  '100 mM' 'in 3 mM NaAzide'\n     1 4 2 'Na Acetate'   '0.053 ml'  '100 mM'\n    ; in 3 mM NaAzide. Buffer components were mixed to produce a\n      pH of 4.7 according to a ratio calculated from the pKa. The\n      actual pH of solution 2 was not measured.\n    ;\n     1 5 2 'water'        '0.700 ml'   'neat'  'in 3 mM NaAzide'"]},"_exptl_crystal_grow_comp.conc":{"_item_description.description":["              The concentration of the solution component."],"_item.name":["_exptl_crystal_grow_comp.conc"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["200 \\ml","0.1 ml"]},"_exptl_crystal_grow_comp.details":{"_item_description.description":["              A description of any special aspects of the solution component.\n               When the solution component is the one that contains the\n               macromolecule, this could be the specification of the buffer in\n               which the macromolecule was stored. When the solution component\n               is a buffer component, this could be the methods (or formula)\n               used to achieve a desired pH."],"_item.name":["_exptl_crystal_grow_comp.details"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["in 3 mM NaAzide","                                 The protein solution was in a buffer\n                                  containing 25 mM NaCl, 100 mM NaMES/MES\n                                  buffer, pH 7.5, 3 mM NaAzide","                                 in 3 mM NaAzide. Buffer components were mixed\n                                  to produce a pH of 4.7 according to a ratio\n                                  calculated from the pKa. The actual pH of\n                                  solution 2 was not measured."]},"_exptl_crystal_grow_comp.crystal_id":{"_item_description.description":["              This data item is a pointer to _exptl_crystal.id in the\n               EXPTL_CRYSTAL category."],"_item.name":["_exptl_crystal_grow_comp.crystal_id"],"_item.mandatory_code":["yes"]},"_exptl_crystal_grow_comp.id":{"_item_description.description":["              The value of _exptl_crystal_grow_comp.id must uniquely identify\n               each item in the EXPTL_CRYSTAL_GROW_COMP list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_exptl_crystal_grow_comp.id"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["1","A","protein in buffer"]},"_exptl_crystal_grow_comp.name":{"_item_description.description":["              A common name for the component of the solution."],"_item.name":["_exptl_crystal_grow_comp.name"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["protein in buffer","acetic acid"]},"_exptl_crystal_grow_comp.sol_id":{"_item_description.description":["              An identifier for the solution to which the given solution\n               component belongs."],"_item.name":["_exptl_crystal_grow_comp.sol_id"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["1","well solution","solution A"]},"_exptl_crystal_grow_comp.volume":{"_item_description.description":["              The volume of the solution component."],"_item.name":["_exptl_crystal_grow_comp.volume"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["200 \\ml","0.1 ml"]},"geom":{"_category.description":["              Data items in the GEOM and related (GEOM_ANGLE,\n               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION)\n               categories record details about the molecular\n               geometry as calculated from the contents of the ATOM, CELL\n               and SYMMETRY data.\n\n               Geometry data are therefore redundant, in that they can be\n               calculated from other more fundamental quantities in the data\n               block. However, they provide a check on the correctness of\n               both sets of data and enable the most important geometric data\n               to be identified for publication by setting the appropriate\n               publication flag."],"_category.id":["geom"],"_category.mandatory_code":["no"],"_category_key.name":["_geom.entry_id"],"_category_group.id":["inclusive_group","geom_group"]},"_geom.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_geom.entry_id"],"_item.mandatory_code":["yes"]},"_geom.details":{"_item_description.description":["              A description of geometry not covered by the\n               existing data names in the GEOM categories, such as\n               least-squares planes."],"_item.name":["_geom.details"],"_item.category_id":["geom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"geom_angle":{"_category.description":["              Data items in the GEOM_ANGLE category record details about the\n               bond angles as calculated from the contents\n               of the ATOM, CELL and SYMMETRY data."],"_category.id":["geom_angle"],"_category.mandatory_code":["no"],"_category_key.name":["_geom_angle.atom_site_id_1","_geom_angle.atom_site_id_2","_geom_angle.atom_site_id_3","_geom_angle.site_symmetry_1","_geom_angle.site_symmetry_2","_geom_angle.site_symmetry_3"],"_category_group.id":["inclusive_group","geom_group"],"_category_examples.detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    loop_\n    _geom_angle.atom_site_id_1\n    _geom_angle.atom_site_id_2\n    _geom_angle.atom_site_id_3\n    _geom_angle.value\n    _geom_angle.value_esd\n    _geom_angle.site_symmetry_1\n    _geom_angle.site_symmetry_2\n    _geom_angle.site_symmetry_3\n    _geom_angle.publ_flag\n     C2  O1  C5   111.6  0.2  1_555  1_555  1_555  yes\n     O1  C2  C3   110.9  0.2  1_555  1_555  1_555  yes\n     O1  C2  O21  122.2  0.3  1_555  1_555  1_555  yes\n     C3  C2  O21  127.0  0.3  1_555  1_555  1_555  yes\n     C2  C3  N4   101.3  0.2  1_555  1_555  1_555  yes\n     C2  C3  C31  111.3  0.2  1_555  1_555  1_555  yes\n     C2  C3  H3   107    1    1_555  1_555  1_555  no\n     N4  C3  C31  116.7  0.2  1_555  1_555  1_555  yes\n    # - - - - data truncated for brevity - - - -"]},"_geom_angle.atom_site_id_1":{"_item_description.description":["              The identifier of the first of the three atom sites that define\n               the angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_angle.atom_site_id_1"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_atom_site_label_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_angle.atom_site_id_2","_geom_angle.atom_site_id_3"]},"_geom_angle.atom_site_label_alt_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_alt_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_id_2":{"_item_description.description":["              The identifier of the second of the three atom sites that define\n               the angle. The second atom is taken to be the apex of the angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_angle.atom_site_id_2"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_atom_site_label_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_angle.atom_site_id_1","_geom_angle.atom_site_id_3"]},"_geom_angle.atom_site_label_alt_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_alt_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_id_3":{"_item_description.description":["              The identifier of the third of the three atom sites that define\n               the angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_angle.atom_site_id_3"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_atom_site_label_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_angle.atom_site_id_1","_geom_angle.atom_site_id_2"]},"_geom_angle.atom_site_label_alt_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_alt_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_atom_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_atom_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_comp_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_comp_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_seq_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_seq_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_asym_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_asym_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_atom_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_atom_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_asym_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_asym_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_comp_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_comp_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_seq_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_seq_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.publ_flag":{"_item_description.description":["              This code signals whether the angle is referred to in a\n               publication or should be placed in a table of significant angles."],"_item.name":["_geom_angle.publ_flag"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_angle_publ_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["do not include angle in special list","abbreviation for \"no\"","do include angle in special list","abbreviation for \"yes\""]},"_geom_angle.site_symmetry_1":{"_item_description.description":["              The symmetry code of the first of the three atom sites that\n               define the angle."],"_item.name":["_geom_angle.site_symmetry_1"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_site_symmetry_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_angle.site_symmetry_2":{"_item_description.description":["              The symmetry code of the second of the three atom sites that\n               define the angle."],"_item.name":["_geom_angle.site_symmetry_2"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_site_symmetry_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_angle.site_symmetry_3":{"_item_description.description":["              The symmetry code of the third of the three atom sites that\n               define the angle."],"_item.name":["_geom_angle.site_symmetry_3"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_site_symmetry_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_angle.value":{"_item_description.description":["              Angle in degrees defined by the three sites\n               _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and\n               _geom_angle.atom_site_id_3."],"_item.name":["_geom_angle.value"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_angle"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_geom_angle.value_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_geom_angle.value_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _geom_angle.value."],"_item.name":["_geom_angle.value_esd"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_angle.value"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"geom_bond":{"_category.description":["              Data items in the GEOM_BOND category record details about\n               the bond lengths as calculated from the contents\n               of the ATOM, CELL and SYMMETRY data."],"_category.id":["geom_bond"],"_category.mandatory_code":["no"],"_category_key.name":["_geom_bond.atom_site_id_1","_geom_bond.atom_site_id_2","_geom_bond.site_symmetry_1","_geom_bond.site_symmetry_2"],"_category_group.id":["inclusive_group","geom_group"],"_category_examples.detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    loop_\n    _geom_bond.atom_site_id_1\n    _geom_bond.atom_site_id_2\n    _geom_bond.dist\n    _geom_bond.dist_esd\n    _geom_bond.site_symmetry_1\n    _geom_bond.site_symmetry_2\n    _geom_bond.publ_flag\n      O1  C2   1.342  0.004  1_555  1_555  yes\n      O1  C5   1.439  0.003  1_555  1_555  yes\n      C2  C3   1.512  0.004  1_555  1_555  yes\n      C2  O21  1.199  0.004  1_555  1_555  yes\n      C3  N4   1.465  0.003  1_555  1_555  yes\n      C3  C31  1.537  0.004  1_555  1_555  yes\n      C3  H3   1.00   0.03   1_555  1_555  no\n      N4  C5   1.472  0.003  1_555  1_555  yes\n    # - - - - data truncated for brevity - - - -"]},"_geom_bond.atom_site_id_1":{"_item_description.description":["              The identifier of the first of the two atom sites that define the\n               bond.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_bond.atom_site_id_1"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_bond_atom_site_label_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_bond.atom_site_id_2"]},"_geom_bond.atom_site_label_alt_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_alt_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_id_2":{"_item_description.description":["              The identifier of the second of the two atom sites that define\n               the bond.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_bond.atom_site_id_2"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_bond_atom_site_label_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_bond.atom_site_id_1"]},"_geom_bond.atom_site_label_alt_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_alt_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.dist":{"_item_description.description":["              The intramolecular bond distance in angstroms."],"_item.name":["_geom_bond.dist"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_bond_distance"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_bond.dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_bond.dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _geom_bond.dist."],"_item.name":["_geom_bond.dist_esd"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_bond.dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_bond.publ_flag":{"_item_description.description":["              This code signals whether the bond distance is referred to in a\n               publication or should be placed in a list of significant bond\n               distances."],"_item.name":["_geom_bond.publ_flag"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_bond_publ_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["do not include bond in special list","abbreviation for \"no\"","do include bond in special list","abbreviation for \"yes\""]},"_geom_bond.site_symmetry_1":{"_item_description.description":["              The symmetry code of the first of the two atom sites that\n               define the bond."],"_item.name":["_geom_bond.site_symmetry_1"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_bond_site_symmetry_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_bond.site_symmetry_2":{"_item_description.description":["              The symmetry code of the second of the two atom sites that\n               define the bond."],"_item.name":["_geom_bond.site_symmetry_2"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_bond_site_symmetry_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"geom_contact":{"_category.description":["              Data items in the GEOM_CONTACT category record details about\n               interatomic contacts as calculated from the contents\n               of the ATOM, CELL and SYMMETRY data."],"_category.id":["geom_contact"],"_category.mandatory_code":["no"],"_category_key.name":["_geom_contact.atom_site_id_1","_geom_contact.atom_site_id_2","_geom_contact.site_symmetry_1","_geom_contact.site_symmetry_2"],"_category_group.id":["inclusive_group","geom_group"],"_category_examples.detail":["\n    Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne\n                 [Acta Cryst. (1992), C48, 2262-2264]."],"_category_examples.case":["\n    loop_\n    _geom_contact.atom_site_id_1\n    _geom_contact.atom_site_id_2\n    _geom_contact.dist\n    _geom_contact.dist_esd\n    _geom_contact.site_symmetry_1\n    _geom_contact.site_symmetry_2\n    _geom_contact.publ_flag\n     O(1)  O(2)     2.735  0.003  .  .  yes\n     H(O1) O(2)     1.82      .   .  .  no"]},"_geom_contact.atom_site_id_1":{"_item_description.description":["              The identifier of the first of the two atom sites that define the\n               contact.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_contact.atom_site_id_1"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_contact_atom_site_label_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_contact.atom_site_id_2"]},"_geom_contact.atom_site_label_alt_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_alt_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_id_2":{"_item_description.description":["              The identifier of the second of the two atom sites that define\n               the contact.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_contact.atom_site_id_2"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_contact_atom_site_label_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_contact.atom_site_id_1"]},"_geom_contact.atom_site_label_alt_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_alt_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.dist":{"_item_description.description":["              The interatomic contact distance in angstroms."],"_item.name":["_geom_contact.dist"],"_item.category_id":["geom_contact"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_contact_distance"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_contact.dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_contact.dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _geom_contact.dist."],"_item.name":["_geom_contact.dist_esd"],"_item.category_id":["geom_contact"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_contact.dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_contact.publ_flag":{"_item_description.description":["              This code signals whether the contact distance is referred to\n               in a publication or should be placed in a list of significant\n               contact distances."],"_item.name":["_geom_contact.publ_flag"],"_item.category_id":["geom_contact"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_contact_publ_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["do not include distance in special list","abbreviation for \"no\"","do include distance in special list","abbreviation for \"yes\""]},"_geom_contact.site_symmetry_1":{"_item_description.description":["              The symmetry code of the first of the two atom sites that\n               define the contact."],"_item.name":["_geom_contact.site_symmetry_1"],"_item.category_id":["geom_contact"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_contact_site_symmetry_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_contact.site_symmetry_2":{"_item_description.description":["              The symmetry code of the second of the two atom sites that\n               define the contact."],"_item.name":["_geom_contact.site_symmetry_2"],"_item.category_id":["geom_contact"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_contact_site_symmetry_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"geom_hbond":{"_category.description":["              Data items in the GEOM_HBOND category record details about\n               hydrogen bonds as calculated from the contents of the ATOM,\n               CELL and SYMMETRY data."],"_category.id":["geom_hbond"],"_category.mandatory_code":["no"],"_category_key.name":["_geom_hbond.atom_site_id_A","_geom_hbond.atom_site_id_D","_geom_hbond.atom_site_id_H","_geom_hbond.site_symmetry_A","_geom_hbond.site_symmetry_D","_geom_hbond.site_symmetry_H"],"_category_group.id":["inclusive_group","geom_group"],"_category_examples.detail":["\n    Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer,\n                Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779]."],"_category_examples.case":["\n    loop_\n    _geom_hbond.atom_site_id_D\n    _geom_hbond.atom_site_id_H\n    _geom_hbond.atom_site_id_A\n    _geom_hbond.dist_DH\n    _geom_hbond.dist_HA\n    _geom_hbond.dist_DA\n    _geom_hbond.angle_DHA\n    _geom_hbond.publ_flag\n\n    N6   HN6  OW   0.888  1.921  2.801  169.6  yes\n    OW   HO2  O7   0.917  1.923  2.793  153.5  yes\n    OW   HO1  N10  0.894  1.886  2.842  179.7  yes"]},"_geom_hbond.angle_dha":{"_item_description.description":["              The angle in degrees defined by the donor-, hydrogen- and\n               acceptor-atom sites in a hydrogen bond."],"_item.name":["_geom_hbond.angle_DHA"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_hbond_angle_DHA"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_hbond.angle_DHA_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_hbond.angle_dha_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _geom_hbond.angle_DHA."],"_item.name":["_geom_hbond.angle_DHA_esd"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_hbond.angle_DHA"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_hbond.atom_site_id_a":{"_item_description.description":["              The identifier of the acceptor-atom site that defines the\n               hydrogen bond.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_hbond.atom_site_id_A"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_atom_site_label_A"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_hbond.atom_site_id_D","_geom_hbond.atom_site_id_H"]},"_geom_hbond.atom_site_label_alt_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_alt_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_asym_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_asym_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_atom_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_atom_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_comp_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_comp_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_seq_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_seq_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_id_d":{"_item_description.description":["              The identifier of the donor-atom site that defines the hydrogen\n               bond.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_hbond.atom_site_id_D"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_atom_site_label_D"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_hbond.atom_site_id_A","_geom_hbond.atom_site_id_H"]},"_geom_hbond.atom_site_label_alt_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_alt_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_asym_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_asym_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_atom_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_atom_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_comp_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_comp_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_seq_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_seq_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_id_h":{"_item_description.description":["              The identifier of the hydrogen-atom site that defines the\n               hydrogen bond.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_hbond.atom_site_id_H"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_atom_site_label_H"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_hbond.atom_site_id_A","_geom_hbond.atom_site_id_D"]},"_geom_hbond.atom_site_label_alt_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_alt_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_asym_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_asym_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_atom_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_atom_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_comp_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_comp_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_seq_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_seq_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_asym_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_asym_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_atom_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_atom_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_comp_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_comp_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_seq_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_seq_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_asym_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_asym_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_atom_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_atom_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_comp_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_comp_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_seq_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_seq_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_asym_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_asym_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_atom_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_atom_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_comp_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_comp_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_seq_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_seq_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.dist_da":{"_item_description.description":["              The distance in angstroms between the donor- and acceptor-atom\n               sites in a hydrogen bond."],"_item.name":["_geom_hbond.dist_DA"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_hbond_distance_DA"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_hbond.dist_DA_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_hbond.dist_da_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               in angstroms of _geom_hbond.dist_DA."],"_item.name":["_geom_hbond.dist_DA_esd"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_hbond.dist_DH"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_hbond.dist_dh":{"_item_description.description":["              The distance in angstroms between the donor- and hydrogen-atom\n               sites in a hydrogen bond."],"_item.name":["_geom_hbond.dist_DH"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_hbond_distance_DH"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_hbond.dist_DH_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_hbond.dist_dh_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               in angstroms of _geom_hbond.dist_DH."],"_item.name":["_geom_hbond.dist_DH_esd"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_hbond.dist_DH"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_hbond.dist_ha":{"_item_description.description":["              The distance in angstroms between the hydrogen- and acceptor-\n               atom sites in a hydrogen bond."],"_item.name":["_geom_hbond.dist_HA"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_hbond_distance_HA"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_hbond.dist_HA_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_hbond.dist_ha_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               in angstroms of _geom_hbond.dist_HA."],"_item.name":["_geom_hbond.dist_HA_esd"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_hbond.dist_HA"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_hbond.publ_flag":{"_item_description.description":["              This code signals whether the hydrogen-bond information is\n               referred to in a publication or should be placed in a table of\n               significant hydrogen-bond geometry."],"_item.name":["_geom_hbond.publ_flag"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_hbond_publ_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["do not include bond in special list","abbreviation for \"no\"","do include bond in special list","abbreviation for \"yes\""]},"_geom_hbond.site_symmetry_a":{"_item_description.description":["              The symmetry code of the acceptor-atom site that defines the\n               hydrogen bond."],"_item.name":["_geom_hbond.site_symmetry_A"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_site_symmetry_A"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_hbond.site_symmetry_d":{"_item_description.description":["              The symmetry code of the donor-atom site that defines the\n               hydrogen bond."],"_item.name":["_geom_hbond.site_symmetry_D"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_site_symmetry_D"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_hbond.site_symmetry_h":{"_item_description.description":["              The symmetry code of the hydrogen-atom site that defines the\n               hydrogen bond."],"_item.name":["_geom_hbond.site_symmetry_H"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_site_symmetry_H"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"geom_torsion":{"_category.description":["              Data items in the GEOM_TORSION category record details about\n               torsion angles as calculated from the\n               contents of the ATOM, CELL and SYMMETRY data.\n\n               The vector direction _geom_torsion.atom_site_id_2 to\n               _geom_torsion.atom_site_id_3 is the viewing direction, and the\n               torsion angle is the angle of twist required to superimpose the\n               projection of the vector between site 2 and site 1 onto the\n               projection of the vector between site 3 and site 4. Clockwise\n               torsions are positive, anticlockwise torsions are negative.\n\n               Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523."],"_category.id":["geom_torsion"],"_category.mandatory_code":["no"],"_category_key.name":["_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_3","_geom_torsion.atom_site_id_4","_geom_torsion.site_symmetry_1","_geom_torsion.site_symmetry_2","_geom_torsion.site_symmetry_3","_geom_torsion.site_symmetry_4"],"_category_group.id":["inclusive_group","geom_group"],"_category_examples.detail":["\n    Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne\n                [Acta Cryst. (1992), C48, 2262-2264]."],"_category_examples.case":["\n    loop_\n    _geom_torsion.atom_site_id_1\n    _geom_torsion.atom_site_id_2\n    _geom_torsion.atom_site_id_3\n    _geom_torsion.atom_site_id_4\n    _geom_torsion.value\n    _geom_torsion.site_symmetry_1\n    _geom_torsion.site_symmetry_2\n    _geom_torsion.site_symmetry_3\n    _geom_torsion.site_symmetry_4\n    _geom_torsion.publ_flag\n     C(9)   O(2)    C(7)    C(2)     71.8  .  .  .  .      yes\n     C(7)   O(2)    C(9)    C(10)  -168.0  .  .  .  2_666  yes\n     C(10)  O(3)    C(8)    C(6)   -167.7  .  .  .  .      yes\n     C(8)   O(3)    C(10)   C(9)    -69.7  .  .  .  2_666  yes\n     O(1)   C(1)    C(2)    C(3)   -179.5  .  .  .  .      no\n     O(1)   C(1)    C(2)    C(7)     -0.6  .  .  .  .      no"]},"_geom_torsion.atom_site_id_1":{"_item_description.description":["              The identifier of the first of the four atom sites that define\n               the torsion angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_torsion.atom_site_id_1"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_atom_site_label_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_3","_geom_torsion.atom_site_id_4"]},"_geom_torsion.atom_site_label_alt_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_alt_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_id_2":{"_item_description.description":["              The identifier of the second of the four atom sites that define\n               the torsion angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_torsion.atom_site_id_2"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_atom_site_label_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_3","_geom_torsion.atom_site_id_4"]},"_geom_torsion.atom_site_label_alt_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_alt_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_id_3":{"_item_description.description":["              The identifier of the third of the four atom sites that define\n               the torsion angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_torsion.atom_site_id_3"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_atom_site_label_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_4"]},"_geom_torsion.atom_site_label_alt_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_alt_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_atom_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_atom_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_comp_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_comp_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_seq_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_seq_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_asym_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_asym_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_id_4":{"_item_description.description":["              The identifier of the fourth of the four atom sites that define\n               the torsion angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_torsion.atom_site_id_4"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_atom_site_label_4"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_3"]},"_geom_torsion.atom_site_label_alt_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_alt_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_atom_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_atom_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_comp_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_comp_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_seq_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_seq_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_asym_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_asym_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_atom_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_atom_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_asym_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_asym_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_comp_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_comp_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_seq_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_seq_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_atom_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_atom_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_asym_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_asym_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_comp_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_comp_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_seq_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_seq_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.publ_flag":{"_item_description.description":["              This code signals whether the torsion angle is referred to in a\n               publication or should be placed in a table of significant\n               torsion angles."],"_item.name":["_geom_torsion.publ_flag"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_torsion_publ_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["do not include angle in special list","abbreviation for \"no\"","do include angle in special list","abbreviation for \"yes\""]},"_geom_torsion.site_symmetry_1":{"_item_description.description":["              The symmetry code of the first of the four atom sites that\n               define the torsion angle."],"_item.name":["_geom_torsion.site_symmetry_1"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_site_symmetry_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_torsion.site_symmetry_2":{"_item_description.description":["              The symmetry code of the second of the four atom sites that\n               define the torsion angle."],"_item.name":["_geom_torsion.site_symmetry_2"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_site_symmetry_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_torsion.site_symmetry_3":{"_item_description.description":["              The symmetry code of the third of the four atom sites that\n               define the torsion angle."],"_item.name":["_geom_torsion.site_symmetry_3"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_site_symmetry_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_torsion.site_symmetry_4":{"_item_description.description":["              The symmetry code of the fourth of the four atom sites that\n               define the torsion angle."],"_item.name":["_geom_torsion.site_symmetry_4"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_site_symmetry_4"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_torsion.value":{"_item_description.description":["              The value of the torsion angle in degrees."],"_item.name":["_geom_torsion.value"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_torsion"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_geom_torsion.value_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_geom_torsion.value_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _geom_torsion.value."],"_item.name":["_geom_torsion.value_esd"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_torsion.value"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"journal":{"_category.description":["              Data items in the JOURNAL category record details about the\n               book-keeping by the journal staff when processing\n               a data block submitted for publication.\n\n               The creator of a data block will not normally specify these data.\n               The data names are not defined in the dictionary because they are\n               for journal use only."],"_category.id":["journal"],"_category.mandatory_code":["no"],"_category_key.name":["_journal.entry_id"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith\n                & Tozer (1991). Acta Cryst. C47, 2276-2277]."],"_category_examples.case":["\n    _journal.entry_id                 'TOZ'\n    _journal.date_recd_electronic     1991-04-15\n    _journal.date_from_coeditor       1991-04-18\n    _journal.date_accepted            1991-04-18\n    _journal.date_printers_first      1991-08-07\n    _journal.date_proofs_out          1991-08-07\n    _journal.coeditor_code            HL0007\n    _journal.techeditor_code          C910963\n    _journal.coden_ASTM               ACSCEE\n    _journal.name_full      'Acta Crystallographica Section C'\n    _journal.year                     1991\n    _journal.volume                   47\n    _journal.issue                    NOV91\n    _journal.page_first               2276\n    _journal.page_last                2277"]},"_journal.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_journal.entry_id"],"_item.mandatory_code":["yes"]},"_journal.coden_astm":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coden_ASTM"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coden_ASTM"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.coden_cambridge":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coden_Cambridge"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coden_Cambridge"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.coeditor_address":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coeditor_address"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coeditor_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_journal.coeditor_code":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coeditor_code"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coeditor_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.coeditor_email":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coeditor_email"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coeditor_email"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.coeditor_fax":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coeditor_fax"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coeditor_fax"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.coeditor_name":{"_item_description.description":["              Journal data items are defined by the journal 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staff."],"_item.name":["_journal.issue"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_issue"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.language":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.language"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_language"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.name_full":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.name_full"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_name_full"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.page_first":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.page_first"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_page_first"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.page_last":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.page_last"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_page_last"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.paper_category":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.paper_category"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_paper_category"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.suppl_publ_number":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.suppl_publ_number"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_suppl_publ_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.suppl_publ_pages":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.suppl_publ_pages"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_suppl_publ_pages"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.techeditor_address":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.techeditor_address"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_techeditor_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_journal.techeditor_code":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.techeditor_code"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_techeditor_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.techeditor_email":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.techeditor_email"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_techeditor_email"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.techeditor_fax":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.techeditor_fax"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_techeditor_fax"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.techeditor_name":{"_item_description.description":["              Journal data items are defined by the journal 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staff."],"_item.name":["_journal.year"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_year"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"journal_index":{"_category.description":["              Data items in the JOURNAL_INDEX category are used to list terms\n               used to generate the journal indexes.\n\n               The creator of a data block will not normally specify these data\n               items."],"_category.id":["journal_index"],"_category.mandatory_code":["no"],"_category_key.name":["_journal_index.type","_journal_index.term"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell\n                [Acta Cryst. (1994), C50, 2067-2069]."],"_category_examples.case":["\n    loop_\n    _journal_index.type\n    _journal_index.term\n    _journal_index.subterm\n      O   C16H19NO4            .\n      S   alkaloids           (-)-norcocaine\n      S   (-)-norcocaine       .\n      S\n    ;  [2R,3S-(2\\b,3\\b)]-methyl\n       3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate\n    ;\n        ."]},"_journal_index.subterm":{"_item_description.description":["              Journal index data items are defined by the journal staff."],"_item.name":["_journal_index.subterm"],"_item.category_id":["journal_index"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_index_subterm"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal_index.term":{"_item_description.description":["              Journal index data items are defined by the journal staff."],"_item.name":["_journal_index.term"],"_item.category_id":["journal_index"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_index_term"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal_index.type":{"_item_description.description":["              Journal index data items are defined by the journal staff."],"_item.name":["_journal_index.type"],"_item.category_id":["journal_index"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_index_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"phasing":{"_category.description":["              Data items in the PHASING category record details about the\n               phasing of the structure, listing the various methods used in\n               the phasing process. Details about the application of each\n               method are listed in the appropriate subcategories."],"_category.id":["phasing"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing.method"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    loop_\n    _phasing.method\n    'mir'\n    'averaging'"]},"_phasing.method":{"_item_description.description":["              A listing of the method or methods used to phase this\n               structure."],"_item.name":["_phasing.method"],"_item.category_id":["phasing"],"_item.mandatory_code":["yes"],"_item_type.code":["ucode"],"_item_examples.case":["abinitio","averaging","dm","isas","isir","isomorphous","mad","mir","miras","mr","sir","siras"],"_item_examples.detail":["                                 phasing by ab initio methods","                                 phase improvement by averaging over multiple\n                                  images of the structure","                                 phasing by direct methods","                                 phasing by iterative single-wavelength\n                                  anomalous scattering","                                 phasing by iterative single-wavelength\n                                  isomorphous replacement","                                 phasing beginning with phases calculated from\n                                  an isomorphous structure","                                 phasing by multiple-wavelength anomalous\n                                  dispersion","                                 phasing by multiple isomorphous replacement","                                 phasing by multiple isomorphous replacement\n                                  with anomalous scattering","                                 phasing by molecular replacement","                                 phasing by single isomorphous replacement","                                 phasing by single isomorphous replacement\n                                  with anomalous scattering"]},"phasing_averaging":{"_category.description":["              Data items in the PHASING_AVERAGING category record details\n               about the phasing of the structure where methods involving\n               averaging of multiple observations of the molecule in the\n               asymmetric unit are involved."],"_category.id":["phasing_averaging"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_averaging.entry_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    _phasing_averaging.entry_id     'EXAMHYPO'\n    _phasing_averaging.method\n    ; Iterative threefold averaging alternating with phase\n      extensions by 0.5 reciprocal lattice units per cycle.\n    ;\n    _phasing_averaging.details\n    ; The position of the threefold axis was redetermined every\n      five cycles.\n    ;"]},"_phasing_averaging.details":{"_item_description.description":["              A description of special aspects of the averaging process."],"_item.name":["_phasing_averaging.details"],"_item.category_id":["phasing_averaging"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_phasing_averaging.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_phasing_averaging.entry_id"],"_item.mandatory_code":["yes"]},"_phasing_averaging.method":{"_item_description.description":["              A description of the phase-averaging phasing method used to\n               phase this structure.\n\n               Note that this is not the computer program used, which is\n               described in the SOFTWARE category, but rather the method\n               itself.\n\n               This data item should be used to describe significant\n               methodological options used within the phase-averaging program."],"_item.name":["_phasing_averaging.method"],"_item.category_id":["phasing_averaging"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"phasing_isomorphous":{"_category.description":["              Data items in the PHASING_ISOMORPHOUS category record details\n               about the phasing of the structure where a model isomorphous\n               to the structure being phased was used to generate the initial\n               phases."],"_category.id":["phasing_isomorphous"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_isomorphous.entry_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 4PHV and laboratory records for the\n                structure corresponding to PDB entry 4PHV."],"_category_examples.case":["\n    _phasing_isomorphous.parent            'PDB entry 5HVP'\n    _phasing_isomorphous.details\n    ; The inhibitor and all solvent atoms were removed from the\n      parent structure before beginning refinement. All static\n      disorder present in the parent structure was also removed.\n    ;"]},"_phasing_isomorphous.details":{"_item_description.description":["              A description of special aspects of the isomorphous phasing."],"_item.name":["_phasing_isomorphous.details"],"_item.category_id":["phasing_isomorphous"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Residues 13-18 were eliminated from the\n                                  starting model as it was anticipated that\n                                  binding of the inhibitor would cause a\n                                  structural rearrangement in this part of the\n                                  structure."]},"_phasing_isomorphous.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_phasing_isomorphous.entry_id"],"_item.mandatory_code":["yes"]},"_phasing_isomorphous.method":{"_item_description.description":["              A description of the isomorphous-phasing method used to\n               phase this structure.\n\n               Note that this is not the computer program used, which is\n               described in the SOFTWARE category, but rather the method\n               itself.\n\n               This data item should be used to describe significant\n               methodological options used within the isomorphous phasing\n               program."],"_item.name":["_phasing_isomorphous.method"],"_item.category_id":["phasing_isomorphous"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Iterative threefold averaging alternating with\n                                  phase extension by 0.5 reciprocal lattice\n                                  units per cycle."]},"_phasing_isomorphous.parent":{"_item_description.description":["              Reference to the structure used to generate starting phases\n               if the structure referenced in this data block was phased\n               by virtue of being isomorphous to a known structure (e.g.\n               a mutant that crystallizes in the same space group as the\n               wild-type protein.)"],"_item.name":["_phasing_isomorphous.parent"],"_item.category_id":["phasing_isomorphous"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"phasing_mad":{"_category.description":["              Data items in the PHASING_MAD category record details about\n               the phasing of the structure where methods involving\n               multiple-wavelength anomalous-dispersion techniques are involved."],"_category.id":["phasing_MAD"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MAD.entry_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Shapiro et al. [Nature (London)\n                (1995), 374, 327-337]."],"_category_examples.case":["\n    _phasing_MAD.entry_id        'NCAD'"]},"_phasing_mad.details":{"_item_description.description":["              A description of special aspects of the MAD phasing."],"_item.name":["_phasing_MAD.details"],"_item.category_id":["phasing_MAD"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_phasing_mad.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_phasing_MAD.entry_id"],"_item.mandatory_code":["yes"]},"_phasing_mad.method":{"_item_description.description":["              A description of the MAD phasing method used to phase\n               this structure.\n\n               Note that this is not the computer program used, which is\n               described in the SOFTWARE category, but rather the method\n               itself.\n\n               This data item should be used to describe significant\n               methodological options used within the MAD phasing program."],"_item.name":["_phasing_MAD.method"],"_item.category_id":["phasing_MAD"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"phasing_mad_clust":{"_category.description":["              Data items in the PHASING_MAD_CLUST category record details\n               about a cluster of experiments that contributed to the\n               generation of a set of phases."],"_category.id":["phasing_MAD_clust"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MAD_clust.expt_id","_phasing_MAD_clust.id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Shapiro et al. [Nature (London)\n                (1995), 374, 327-337]."],"_category_examples.case":["\n    loop_\n    _phasing_MAD_clust.id\n    _phasing_MAD_clust.expt_id\n    _phasing_MAD_clust.number_set\n      '4 wavelength'  1  4\n      '5 wavelength'  1  5\n      '5 wavelength'  2  5"]},"_phasing_mad_clust.expt_id":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_expt.id in the\n               PHASING_MAD_EXPT category."],"_item.name":["_phasing_MAD_clust.expt_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_clust.id":{"_item_description.description":["              The value of _phasing_MAD_clust.id must, together with\n               _phasing_MAD_clust.expt_id, uniquely identify a record in the\n               PHASING_MAD_CLUST list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_phasing_MAD_clust.id","_phasing_MAD_set.clust_id","_phasing_MAD_ratio.clust_id"],"_item.category_id":["phasing_MAD_clust","phasing_MAD_set","phasing_MAD_ratio"],"_item.mandatory_code":["yes","yes","yes"],"_item_linked.child_name":["_phasing_MAD_set.clust_id","_phasing_MAD_ratio.clust_id"],"_item_linked.parent_name":["_phasing_MAD_clust.id","_phasing_MAD_clust.id"],"_item_type.code":["code"]},"_phasing_mad_clust.number_set":{"_item_description.description":["              The number of data sets in this cluster of data sets."],"_item.name":["_phasing_MAD_clust.number_set"],"_item.category_id":["phasing_MAD_clust"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"phasing_mad_expt":{"_category.description":["              Data items in the PHASING_MAD_EXPT category record details about\n               a MAD phasing experiment, such as the number of experiments that\n               were clustered together to produce a set of phases or the\n               statistics for those phases."],"_category.id":["phasing_MAD_expt"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MAD_expt.id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Shapiro et al. [Nature (London)\n                (1995), 374, 327-337]."],"_category_examples.case":["\n    loop_\n    _phasing_MAD_expt.id\n    _phasing_MAD_expt.number_clust\n    _phasing_MAD_expt.R_normal_all\n    _phasing_MAD_expt.R_normal_anom_scat\n    _phasing_MAD_expt.delta_delta_phi\n    _phasing_MAD_expt.delta_phi_sigma\n    _phasing_MAD_expt.mean_fom\n      1  2  0.063  0.451  58.5  20.3  0.88\n      2  1  0.051  0.419  36.8  18.2  0.93"]},"_phasing_mad_expt.delta_delta_phi":{"_item_description.description":["              The difference between two independent determinations of\n               _phasing_MAD_expt.delta_phi."],"_item.name":["_phasing_MAD_expt.delta_delta_phi"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_expt.delta_phi":{"_item_description.description":["              The phase difference between F~t~(h), the structure factor due\n               to normal scattering from all atoms, and F~a~(h), the structure\n               factor due to normal scattering from only the anomalous\n               scatterers."],"_item.name":["_phasing_MAD_expt.delta_phi"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_phasing_MAD_expt.delta_phi_sigma"],"_item_related.function_code":["associated_esd"]},"_phasing_mad_expt.delta_phi_sigma":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MAD_expt.delta_phi."],"_item.name":["_phasing_MAD_expt.delta_phi_sigma"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MAD_expt.delta_phi"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_phasing_mad_expt.id":{"_item_description.description":["              The value of _phasing_MAD_expt.id must uniquely identify each\n               record in the PHASING_MAD_EXPT list."],"_item.name":["_phasing_MAD_expt.id","_phasing_MAD_clust.expt_id","_phasing_MAD_set.expt_id","_phasing_MAD_ratio.expt_id"],"_item.category_id":["phasing_MAD_expt","phasing_MAD_clust","phasing_MAD_set","phasing_MAD_ratio"],"_item.mandatory_code":["yes","yes","yes","yes"],"_item_linked.child_name":["_phasing_MAD_clust.expt_id","_phasing_MAD_set.expt_id","_phasing_MAD_ratio.expt_id"],"_item_linked.parent_name":["_phasing_MAD_expt.id","_phasing_MAD_expt.id","_phasing_MAD_expt.id"],"_item_type.code":["code"]},"_phasing_mad_expt.mean_fom":{"_item_description.description":["              The mean figure of merit."],"_item.name":["_phasing_MAD_expt.mean_fom"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_expt.number_clust":{"_item_description.description":["              The number of clusters of data sets in this phasing experiment."],"_item.name":["_phasing_MAD_expt.number_clust"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_phasing_mad_expt.r_normal_all":{"_item_description.description":["              Definition..."],"_item.name":["_phasing_MAD_expt.R_normal_all"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_expt.r_normal_anom_scat":{"_item_description.description":["              Definition..."],"_item.name":["_phasing_MAD_expt.R_normal_anom_scat"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"phasing_mad_ratio":{"_category.description":["              Data items in the PHASING_MAD_RATIO category record\n               the ratios of phasing statistics between pairs of data sets\n               in a MAD phasing experiment, in given shells of resolution."],"_category.id":["phasing_MAD_ratio"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MAD_ratio.clust_id","_phasing_MAD_ratio.expt_id","_phasing_MAD_ratio.wavelength_1","_phasing_MAD_ratio.wavelength_2"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Shapiro et al. [Nature (London)\n                (1995), 374, 327-337]."],"_category_examples.case":["\n    loop_\n    _phasing_MAD_ratio.expt_id\n    _phasing_MAD_ratio.clust_id\n    _phasing_MAD_ratio.wavelength_1\n    _phasing_MAD_ratio.wavelength_2\n    _phasing_MAD_ratio.d_res_low\n    _phasing_MAD_ratio.d_res_high\n    _phasing_MAD_ratio.ratio_two_wl\n    _phasing_MAD_ratio.ratio_one_wl\n    _phasing_MAD_ratio.ratio_one_wl_centric\n     1 '4 wavelength' 1.4013 1.4013 20.00 4.00     . 0.084 0.076\n     1 '4 wavelength' 1.4013 1.3857 20.00 4.00 0.067     .     .\n     1 '4 wavelength' 1.4013 1.3852 20.00 4.00 0.051     .     .\n     1 '4 wavelength' 1.4013 1.3847 20.00 4.00 0.044     .     .\n     1 '4 wavelength' 1.3857 1.3857 20.00 4.00     . 0.110 0.049\n     1 '4 wavelength' 1.3857 1.3852 20.00 4.00 0.049     .     .\n     1 '4 wavelength' 1.3857 1.3847 20.00 4.00 0.067     .     .\n     1 '4 wavelength' 1.3852 1.3852 20.00 4.00     . 0.149 0.072\n     1 '4 wavelength' 1.3852 1.3847 20.00 4.00 0.039     .     .\n     1 '4 wavelength' 1.3847 1.3847 20.00 4.00     . 0.102 0.071\n\n     1 '4 wavelength' 1.4013 1.4013  4.00 3.00     . 0.114 0.111\n     1 '4 wavelength' 1.4013 1.3857  4.00 3.00 0.089     .     .\n     1 '4 wavelength' 1.4013 1.3852  4.00 3.00 0.086     .     .\n     1 '4 wavelength' 1.4013 1.3847  4.00 3.00 0.077     .     .\n     1 '4 wavelength' 1.3857 1.3857  4.00 3.00     . 0.140 0.127\n     1 '4 wavelength' 1.3857 1.3852  4.00 3.00 0.085     .     .\n     1 '4 wavelength' 1.3857 1.3847  4.00 3.00 0.089     .     .\n     1 '4 wavelength' 1.3852 1.3852  4.00 3.00     . 0.155 0.119\n     1 '4 wavelength' 1.3852 1.3847  4.00 3.00 0.082     .     .\n     1 '4 wavelength' 1.3847 1.3847  4.00 3.00     . 0.124 0.120\n\n     1 '5 wavelength' 1.3857 1.3857 20.00 4.00     . 0.075 0.027\n     1 '5 wavelength' 1.3857 1.3852 20.00 4.00 0.041     .     .\n     1 '5 wavelength' 1.3857 1.3847 20.00 4.00 0.060     .     .\n     1 '5 wavelength' 1.3857 1.3784 20.00 4.00 0.057     .     .\n     1 '5 wavelength' 1.3857 1.2862 20.00 4.00 0.072     .     .\n     1 '5 wavelength' 1.3852 1.3852 20.00 4.00     . 0.105 0.032\n     1 '5 wavelength' 1.3852 1.3847 20.00 4.00 0.036     .     .\n     1 '5 wavelength' 1.3852 1.3784 20.00 4.00 0.044     .     .\n     1 '5 wavelength' 1.3852 1.2862 20.00 4.00 0.065     .     .\n     1 '5 wavelength' 1.3847 1.3847 20.00 4.00     . 0.072 0.031\n     1 '5 wavelength' 1.3847 1.3784 20.00 4.00 0.040     .     .\n     1 '5 wavelength' 1.3847 1.2862 20.00 4.00 0.059     .     .\n     1 '5 wavelength' 1.3784 1.3784 20.00 4.00     . 0.059 0.032\n     1 '5 wavelength' 1.3784 1.2862 20.00 4.00 0.059     .     .\n     1 '5 wavelength' 1.2862 1.3847 20.00 4.00     . 0.058 0.028\n\n     1 '5 wavelength' 1.3857 1.3857  4.00 3.00     . 0.078 0.075\n     1 '5 wavelength' 1.3857 1.3852  4.00 3.00 0.059     .     .\n     1 '5 wavelength' 1.3857 1.3847  4.00 3.00 0.067     .     .\n     1 '5 wavelength' 1.3857 1.3784  4.00 3.00 0.084     .     .\n     1 '5 wavelength' 1.3857 1.2862  4.00 3.00 0.073     .     .\n     1 '5 wavelength' 1.3852 1.3852  4.00 3.00     . 0.101 0.088\n     1 '5 wavelength' 1.3852 1.3847  4.00 3.00 0.066     .     .\n     1 '5 wavelength' 1.3852 1.3784  4.00 3.00 0.082     .     .\n     1 '5 wavelength' 1.3852 1.2862  4.00 3.00 0.085     .     .\n     1 '5 wavelength' 1.3847 1.3847  4.00 3.00     . 0.097 0.074\n     1 '5 wavelength' 1.3847 1.3784  4.00 3.00 0.081     .     .\n     1 '5 wavelength' 1.3847 1.2862  4.00 3.00 0.085     .     .\n     1 '5 wavelength' 1.3784 1.3784  4.00 3.00     . 0.114 0.089\n     1 '5 wavelength' 1.3784 1.2862  4.00 3.00 0.103     .     .\n     1 '5 wavelength' 1.2862 1.2862  4.00 3.00     . 0.062 0.060\n\n     2 '5 wavelength' 0.7263 0.7263 15.00 3.00     . 0.035 0.026\n     2 '5 wavelength' 0.7263 0.7251 15.00 3.00 0.028     .     .\n     2 '5 wavelength' 0.7263 0.7284 15.00 3.00 0.023     .     .\n     2 '5 wavelength' 0.7263 0.7246 15.00 3.00 0.025     .     .\n     2 '5 wavelength' 0.7263 0.7217 15.00 3.00 0.026     .     .\n     2 '5 wavelength' 0.7251 0.7251 15.00 3.00     . 0.060 0.026\n     2 '5 wavelength' 0.7251 0.7284 15.00 3.00 0.029     .     .\n     2 '5 wavelength' 0.7251 0.7246 15.00 3.00 0.031     .     .\n     2 '5 wavelength' 0.7251 0.7217 15.00 3.00 0.035     .     .\n     2 '5 wavelength' 0.7284 0.7284 15.00 3.00     . 0.075 0.030\n     2 '5 wavelength' 0.7284 0.7246 15.00 3.00 0.023     .     .\n     2 '5 wavelength' 0.7284 0.7217 15.00 3.00 0.027     .     .\n     2 '5 wavelength' 0.7246 0.7246 15.00 3.00     . 0.069 0.026\n     2 '5 wavelength' 0.7246 0.7217 15.00 3.00 0.024     .     .\n     2 '5 wavelength' 0.7217 0.7284 15.00 3.00     . 0.060 0.028\n\n     2 '5 wavelength' 0.7263 0.7263  3.00 1.90     . 0.060 0.050\n     2 '5 wavelength' 0.7263 0.7251  3.00 1.90 0.056     .     .\n     2 '5 wavelength' 0.7263 0.7284  3.00 1.90 0.055     .     .\n     2 '5 wavelength' 0.7263 0.7246  3.00 1.90 0.053     .     .\n     2 '5 wavelength' 0.7263 0.7217  3.00 1.90 0.056     .     .\n     2 '5 wavelength' 0.7251 0.7251  3.00 1.90     . 0.089 0.050\n     2 '5 wavelength' 0.7251 0.7284  3.00 1.90 0.054     .     .\n     2 '5 wavelength' 0.7251 0.7246  3.00 1.90 0.058     .     .\n     2 '5 wavelength' 0.7251 0.7217  3.00 1.90 0.063     .     .\n     2 '5 wavelength' 0.7284 0.7284  3.00 1.90     . 0.104 0.057\n     2 '5 wavelength' 0.7284 0.7246  3.00 1.90 0.052     .     .\n     2 '5 wavelength' 0.7284 0.7217  3.00 1.90 0.057     .     .\n     2 '5 wavelength' 0.7246 0.7246  3.00 1.90     . 0.098 0.052\n     2 '5 wavelength' 0.7246 0.7217  3.00 1.90 0.054     .     .\n     2 '5 wavelength' 0.7217 0.7284  3.00 1.90     . 0.089 0.060"]},"_phasing_mad_ratio.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data used for the comparison of Bijvoet differences.\n               This is called the highest resolution."],"_item.name":["_phasing_MAD_ratio.d_res_high"],"_item.category_id":["phasing_MAD_ratio"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_ratio.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data used for the comparison of Bijvoet differences.\n               This is called the lowest resolution."],"_item.name":["_phasing_MAD_ratio.d_res_low"],"_item.category_id":["phasing_MAD_ratio"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_ratio.expt_id":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_expt.id in the\n               PHASING_MAD_EXPT category."],"_item.name":["_phasing_MAD_ratio.expt_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_ratio.clust_id":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_clust.id in\n               the PHASING_MAD_CLUST category."],"_item.name":["_phasing_MAD_ratio.clust_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_ratio.ratio_one_wl":{"_item_description.description":["              The root-mean-square Bijvoet difference at one wavelength for\n               all reflections."],"_item.name":["_phasing_MAD_ratio.ratio_one_wl"],"_item.category_id":["phasing_MAD_ratio"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_ratio.ratio_one_wl_centric":{"_item_description.description":["              The root-mean-square Bijvoet difference at one wavelength for\n               centric reflections. This would be equal to zero for perfect\n               data and thus serves as an estimate of the noise in the\n               anomalous signals."],"_item.name":["_phasing_MAD_ratio.ratio_one_wl_centric"],"_item.category_id":["phasing_MAD_ratio"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_ratio.ratio_two_wl":{"_item_description.description":["              The root-mean-square dispersive Bijvoet difference between\n               two wavelengths for all reflections."],"_item.name":["_phasing_MAD_ratio.ratio_two_wl"],"_item.category_id":["phasing_MAD_ratio"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_ratio.wavelength_1":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_set.wavelength in\n               the PHASING_MAD_SET category."],"_item.name":["_phasing_MAD_ratio.wavelength_1"],"_item.mandatory_code":["yes"]},"_phasing_mad_ratio.wavelength_2":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_set.wavelength in\n               the PHASING_MAD_SET category."],"_item.name":["_phasing_MAD_ratio.wavelength_2"],"_item.mandatory_code":["yes"]},"phasing_mad_set":{"_category.description":["              Data items in the PHASING_MAD_SET category record\n               details about the individual data sets used in a MAD phasing\n               experiment."],"_category.id":["phasing_MAD_set"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MAD_set.expt_id","_phasing_MAD_set.clust_id","_phasing_MAD_set.set_id","_phasing_MAD_set.wavelength"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Shapiro et al. [Nature (London)\n                (1995), 374, 327-337]."],"_category_examples.case":["\n    loop_\n    _phasing_MAD_set.expt_id\n    _phasing_MAD_set.clust_id\n    _phasing_MAD_set.set_id\n    _phasing_MAD_set.wavelength\n    _phasing_MAD_set.wavelength_details\n    _phasing_MAD_set.d_res_low\n    _phasing_MAD_set.d_res_high\n    _phasing_MAD_set.f_prime\n    _phasing_MAD_set.f_double_prime\n      1 '4 wavelength' aa 1.4013 'pre-edge'        20.00   3.00\n                                                  -12.48   3.80\n      1 '4 wavelength' bb 1.3857 'peak'           20.00   3.00\n                                                  -31.22  17.20\n      1 '4 wavelength' cc 1.3852 'edge'            20.00   3.00\n                                                  -13.97  29.17\n      1 '4 wavelength' dd 1.3847 'remote'          20.00   3.00\n                                                   -6.67  17.34\n      1 '5 wavelength' ee 1.3857 'ascending edge'  20.00   3.00\n                                                  -28.33  14.84\n      1 '5 wavelength' ff 1.3852 'peak'            20.00   3.00\n                                                  -21.50  30.23\n      1 '5 wavelength' gg 1.3847 'descending edge' 20.00   3.00\n                                                  -10.71  20.35\n      1 '5 wavelength' hh 1.3784 'remote 1'        20.00   3.00\n                                                  -14.45  11.84\n      1 '5 wavelength' ii 1.2862 'remote 2'        20.00   3.00\n                                                   -9.03   9.01\n      2 '5 wavelength' jj 0.7263 'pre-edge'        15.00   1.90\n                                                  -21.10   4.08\n      2 '5 wavelength' kk 0.7251 'edge'            15.00   1.90\n                                                  -34.72   7.92\n      2 '5 wavelength' ll 0.7248 'peak'            15.00   1.90\n                                                  -24.87  10.30\n      2 '5 wavelength' mm 0.7246 'descending edge' 15.00   1.90\n                                                  -17.43   9.62\n      2 '5 wavelength' nn 0.7217 'remote'          15.00   1.90\n                                                  -13.26   8.40"]},"_phasing_mad_set.clust_id":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_clust.id in\n               the PHASING_MAD_CLUST category."],"_item.name":["_phasing_MAD_set.clust_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_set.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data used for this set of data. This is called\n               the highest resolution."],"_item.name":["_phasing_MAD_set.d_res_high"],"_item.category_id":["phasing_MAD_set"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_set.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data used for this set of data. This is called\n               the lowest resolution."],"_item.name":["_phasing_MAD_set.d_res_low"],"_item.category_id":["phasing_MAD_set"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_set.expt_id":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_expt.id in the\n               PHASING_MAD_EXPT category."],"_item.name":["_phasing_MAD_set.expt_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_set.f_double_prime":{"_item_description.description":["              The f'' component of the anomalous scattering factor for this\n               wavelength."],"_item.name":["_phasing_MAD_set.f_double_prime"],"_item.category_id":["phasing_MAD_set"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_set.f_prime":{"_item_description.description":["              The f' component of the anomalous scattering factor for this\n               wavelength."],"_item.name":["_phasing_MAD_set.f_prime"],"_item.category_id":["phasing_MAD_set"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_set.set_id":{"_item_description.description":["              This data item is a pointer to _phasing_set.id in the\n               PHASING_SET category."],"_item.name":["_phasing_MAD_set.set_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_set.wavelength":{"_item_description.description":["              The wavelength at which this data set was measured."],"_item.name":["_phasing_MAD_set.wavelength","_phasing_MAD_ratio.wavelength_1","_phasing_MAD_ratio.wavelength_2"],"_item.category_id":["phasing_MAD_set","phasing_MAD_ratio","phasing_MAD_ratio"],"_item.mandatory_code":["yes","yes","yes"],"_item_linked.child_name":["_phasing_MAD_ratio.wavelength_1","_phasing_MAD_ratio.wavelength_2"],"_item_linked.parent_name":["_phasing_MAD_set.wavelength","_phasing_MAD_set.wavelength"],"_item_type.code":["float"]},"_phasing_mad_set.wavelength_details":{"_item_description.description":["              A descriptor for this wavelength in this cluster of data sets."],"_item.name":["_phasing_MAD_set.wavelength_details"],"_item.category_id":["phasing_MAD_set"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["peak","remote","ascending edge"]},"phasing_mir":{"_category.description":["              Data items in the PHASING_MIR category record details about\n               the phasing of the structure where methods involving isomorphous\n               replacement are involved.\n\n               All isomorphous-replacement-based techniques are covered\n               by this category, including single isomorphous replacement (SIR),\n               multiple isomorphous replacement (MIR) and single or multiple\n               isomorphous replacement plus anomalous scattering (SIRAS, MIRAS)."],"_category.id":["phasing_MIR"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR.entry_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.\n                (1993), 268, 10728-10738]."],"_category_examples.case":["\n    _phasing_MIR.method\n    ; Standard phase refinement (Blow & Crick, 1959)\n    ;"]},"_phasing_mir.details":{"_item_description.description":["              A description of special aspects of the isomorphous-replacement\n               phasing."],"_item.name":["_phasing_MIR.details"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_phasing_mir.d_res_high":{"_item_description.description":["              The lowest value in angstroms for the interplanar spacings\n               for the reflection data used for the native data set. This is\n               called the highest resolution."],"_item.name":["_phasing_MIR.d_res_high"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_phasing_MIR.ebi_d_res_high"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir.d_res_low":{"_item_description.description":["              The highest value in angstroms for the interplanar spacings\n               for the reflection data used for the native data set. This is\n               called the lowest resolution."],"_item.name":["_phasing_MIR.d_res_low"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_phasing_MIR.ebi_d_res_low"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_phasing_MIR.entry_id"],"_item.mandatory_code":["yes"]},"_phasing_mir.fom":{"_item_description.description":["              The mean value of the figure of merit m for all reflections\n               phased in the native data set.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR.FOM"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_fom"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir.fom_acentric":{"_item_description.description":["              The mean value of the figure of merit m for the acentric\n               reflections phased in the native data set.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR.FOM_acentric"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_fom_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir.fom_centric":{"_item_description.description":["              The mean value of the figure of merit m for the centric\n               reflections phased in the native data set.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR.FOM_centric"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_fom_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir.method":{"_item_description.description":["              A description of the MIR phasing method applied to phase this\n               structure.\n\n               Note that this is not the computer program used, which is\n               described in the SOFTWARE category, but rather the method\n               itself.\n\n               This data item should be used to describe significant\n               methodological options used within the MIR phasing program."],"_item.name":["_phasing_MIR.method"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_phasing_mir.reflns":{"_item_description.description":["              The total number of reflections phased in the native data set."],"_item.name":["_phasing_MIR.reflns"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_reflns"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir.reflns_acentric":{"_item_description.description":["              The number of acentric reflections phased in the native data\n               set."],"_item.name":["_phasing_MIR.reflns_acentric"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_reflns_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir.reflns_centric":{"_item_description.description":["              The number of centric reflections phased in the native data\n               set."],"_item.name":["_phasing_MIR.reflns_centric"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_reflns_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir.reflns_criterion":{"_item_description.description":["              Criterion used to limit the reflections used in the phasing\n               calculations."],"_item.name":["_phasing_MIR.reflns_criterion"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_reflns_criteria"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["text"],"_item_examples.case":["> 4 \\s(I)"]},"phasing_mir_der":{"_category.description":["              Data items in the PHASING_MIR_DER category record details\n               about individual derivatives used in the phasing of the\n               structure when methods involving isomorphous replacement are\n               involved.\n\n               A derivative in this context does not necessarily equate with\n               a data set; for instance, the same data set could be used to\n               one resolution limit as an isomorphous scatterer and to a\n               different resolution (and with a different sigma cutoff) as an\n               anomalous scatterer. These would be treated as two distinct\n               derivatives, although both derivatives would point to the same\n               data sets via _phasing_MIR_der.der_set_id and\n               _phasing_MIR_der.native_set_id."],"_category.id":["phasing_MIR_der"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR_der.id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.\n                (1993), 268, 10728-10738]."],"_category_examples.case":["\n    loop_\n    _phasing_MIR_der.id\n    _phasing_MIR_der.number_of_sites\n    _phasing_MIR_der.details\n     KAu(CN)2  3\n           'major site interpreted in difference Patterson'\n     K2HgI4    6  'sites found in cross-difference Fourier'\n     K3IrCl6   2  'sites found in cross-difference Fourier'\n     All      11  'data for all three derivatives combined'"]},"_phasing_mir_der.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data used for this derivative. This is called the\n               highest resolution."],"_item.name":["_phasing_MIR_der.d_res_high"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der.d_res_low":{"_item_description.description":["              The highest value for  the interplanar spacings for the\n               reflection data used for this derivative. This is called the\n               lowest resolution."],"_item.name":["_phasing_MIR_der.d_res_low"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der.der_set_id":{"_item_description.description":["              The data set that was treated as the derivative in this\n               experiment.\n\n               This data item is a pointer to _phasing_set.id in the\n               PHASING_SET category."],"_item.name":["_phasing_MIR_der.der_set_id"],"_item.mandatory_code":["yes"]},"_phasing_mir_der.details":{"_item_description.description":["              A description of special aspects of this derivative, its data,\n               its solution or its use in phasing."],"_item.name":["_phasing_MIR_der.details"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_phasing_mir_der.id":{"_item_description.description":["              The value of _phasing_MIR_der.id must uniquely identify\n               a record in the PHASING_MIR_DER list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_phasing_MIR_der.id","_phasing_MIR_der_refln.der_id","_phasing_MIR_der_shell.der_id","_phasing_MIR_der_site.der_id"],"_item.category_id":["phasing_MIR_der","phasing_MIR_der_refln","phasing_MIR_der_shell","phasing_MIR_der_site"],"_item.mandatory_code":["yes","yes","yes","yes"],"_item_linked.child_name":["_phasing_MIR_der_refln.der_id","_phasing_MIR_der_shell.der_id","_phasing_MIR_der_site.der_id"],"_item_linked.parent_name":["_phasing_MIR_der.id","_phasing_MIR_der.id","_phasing_MIR_der.id"],"_item_type.code":["line"],"_item_examples.case":["KAu(CN)2","K2HgI4_anom","K2HgI4_iso"]},"_phasing_mir_der.native_set_id":{"_item_description.description":["              The data set that was treated as the native in this\n               experiment.\n\n               This data item is a pointer to _phasing_set.id in the\n               PHASING_SET category."],"_item.name":["_phasing_MIR_der.native_set_id"],"_item.mandatory_code":["yes"]},"_phasing_mir_der.number_of_sites":{"_item_description.description":["              The number of heavy-atom sites in this derivative."],"_item.name":["_phasing_MIR_der.number_of_sites"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_phasing_mir_der.power_acentric":{"_item_description.description":["              The mean phasing power P for acentric reflections for this\n               derivative.\n\n                          sum|Fh~calc~^2^|\n               P = (----------------------------)^1/2^\n                    sum|Fph~obs~ - Fph~calc~|^2^\n\n               Fph~obs~  = the observed structure-factor amplitude of this\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of this\n                           derivative\n               Fh~calc~  = the calculated structure-factor amplitude from the\n                           heavy-atom model\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_der.power_acentric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_power_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der.power_centric":{"_item_description.description":["              The mean phasing power P for centric reflections for this\n               derivative.\n\n                          sum|Fh~calc~^2^|\n               P = (----------------------------)^1/2^\n                    sum|Fph~obs~ - Fph~calc~|^2^\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n               Fh~calc~  = the calculated structure-factor amplitude from the\n                           heavy-atom model\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_der.power_centric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_power_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der.r_cullis_acentric":{"_item_description.description":["              Residual factor R~cullis,acen~ for acentric reflections for this\n               derivative.\n\n               The Cullis R factor was originally defined only for centric\n               reflections.  It is, however, also a useful statistical\n               measure for acentric reflections, which is how it is used in\n               this data item.\n\n                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |\n          R~cullis,acen~ = ----------------------------------------\n                                   sum|Fph~obs~ - Fp~obs~|\n\n               Fp~obs~  = the observed structure-factor amplitude of the native\n               Fph~obs~ = the observed structure-factor amplitude of the\n                          derivative\n               Fh~calc~ = the calculated structure-factor amplitude from the\n                          heavy-atom model\n\n               sum is taken over the specified reflections\n\n               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.\n                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,\n                    265, 15-38."],"_item.name":["_phasing_MIR_der.R_cullis_acentric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_Rcullis_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der.r_cullis_anomalous":{"_item_description.description":["              Residual factor R~cullis,ano~ for anomalous reflections for this\n               derivative.\n\n               The Cullis R factor was originally defined only for centric\n               reflections.  It is, however, also a useful statistical\n               measure for anomalous  reflections, which is how it is used in\n               this data item.\n\n               This is tabulated for acentric terms.  A value less than 1.0\n               means there is some contribution to the phasing from the\n               anomalous data.\n\n                            sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~|\n            R~cullis,ano~ = ------------------------------------------------\n                                   sum|Fph+~obs~ - Fph-~obs~|\n\n               Fph+~obs~  = the observed positive Friedel structure-factor\n                            amplitude for the derivative\n               Fph-~obs~  = the observed negative Friedel structure-factor\n                            amplitude for the derivative\n\n               Fh+~calc~  = the calculated positive Friedel structure-factor\n                            amplitude from the heavy-atom model\n               Fh-~calc~  = the calculated negative Friedel structure-factor\n                            amplitude from the heavy-atom model\n\n               sum is taken over the specified reflections\n\n               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.\n                    & North, A. C. T. (1961). Proc. R. Soc.  London Ser. A,\n                    265, 15-38.\n"],"_item.name":["_phasing_MIR_der.R_cullis_anomalous"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_Rcullis_anomalous"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der.r_cullis_centric":{"_item_description.description":["              Residual factor R~cullis~ for centric reflections for this\n               derivative.\n\n                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |\n               R~cullis~ = ----------------------------------------\n                                   sum|Fph~obs~ - Fp~obs~|\n\n               Fp~obs~  = the observed structure-factor amplitude of the native\n               Fph~obs~ = the observed structure-factor amplitude of the\n                          derivative\n               Fh~calc~ = the calculated structure-factor amplitude from the\n                          heavy-atom model\n\n               sum is taken over the specified reflections\n\n               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.\n                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,\n                    265, 15-38."],"_item.name":["_phasing_MIR_der.R_cullis_centric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_Rcullis_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der.reflns_acentric":{"_item_description.description":["              The number of acentric reflections used in phasing for this\n               derivative."],"_item.name":["_phasing_MIR_der.reflns_acentric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_reflns_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_der.reflns_anomalous":{"_item_description.description":["              The number of anomalous reflections used in phasing for this\n               derivative."],"_item.name":["_phasing_MIR_der.reflns_anomalous"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_reflns_anomalous"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_der.reflns_centric":{"_item_description.description":["              The number of centric reflections used in phasing for this\n               derivative."],"_item.name":["_phasing_MIR_der.reflns_centric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_reflns_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_der.reflns_criteria":{"_item_description.description":["              Criteria used to limit the reflections used in the phasing\n               calculations."],"_item.name":["_phasing_MIR_der.reflns_criteria"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["> 4 \\s(I)"]},"phasing_mir_der_refln":{"_category.description":["              Data items in the PHASING_MIR_DER_REFLN category record details\n               about the calculated structure factors obtained in an MIR\n               phasing experiment.\n\n               This list may contain information from a number of different\n               derivatives; _phasing_MIR_der_refln.der_id indicates to which\n               derivative a given record corresponds. (A derivative in this\n               context does not necessarily equate with a data set; see the\n               definition of the PHASING_MIR_DER category for a\n               discussion of the meaning of derivative.)\n\n               It is not necessary for the data items describing the measured\n               value of F to appear in this list, as they will be\n               given in the PHASING_SET_REFLN category. However, these\n               items can also be listed here for completeness."],"_category.id":["phasing_MIR_der_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR_der_refln.index_h","_phasing_MIR_der_refln.index_k","_phasing_MIR_der_refln.index_l","_phasing_MIR_der_refln.der_id","_phasing_MIR_der_refln.set_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the 6,1,25 reflection\n                of an Hg/Pt derivative of protein NS1."],"_category_examples.case":["\n    _phasing_MIR_der_refln.index_h         6\n    _phasing_MIR_der_refln.index_k         1\n    _phasing_MIR_der_refln.index_l        25\n    _phasing_MIR_der_refln.der_id         HGPT1\n    _phasing_MIR_der_refln.set_id       'NS1-96'\n    _phasing_MIR_der_refln.F_calc_au     106.66\n    _phasing_MIR_der_refln.F_meas_au     204.67\n    _phasing_MIR_der_refln.F_meas_sigma    6.21\n    _phasing_MIR_der_refln.HL_A_iso       -3.15\n    _phasing_MIR_der_refln.HL_B_iso       -0.76\n    _phasing_MIR_der_refln.HL_C_iso        0.65\n    _phasing_MIR_der_refln.HL_D_iso        0.23\n    _phasing_MIR_der_refln.phase_calc    194.48"]},"_phasing_mir_der_refln.der_id":{"_item_description.description":["              This data item is a pointer to _phasing_MIR_der.id in the\n               PHASING_MIR_DER category."],"_item.name":["_phasing_MIR_der_refln.der_id"],"_item.mandatory_code":["yes"]},"_phasing_mir_der_refln.f_calc":{"_item_description.description":["              The calculated value of the structure factor for this derivative,\n               in electrons."],"_item.name":["_phasing_MIR_der_refln.F_calc"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_calc_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_phasing_mir_der_refln.f_calc_au":{"_item_description.description":["              The calculated value of the structure factor for this derivative,\n               in arbitrary units."],"_item.name":["_phasing_MIR_der_refln.F_calc_au"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_calc"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_phasing_mir_der_refln.f_meas":{"_item_description.description":["              The measured value of the structure factor for this derivative,\n               in electrons."],"_item.name":["_phasing_MIR_der_refln.F_meas"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_meas_sigma","_phasing_MIR_der_refln.F_meas_au"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons"]},"_phasing_mir_der_refln.f_meas_au":{"_item_description.description":["              The measured value of the structure factor for this derivative,\n               in arbitrary units."],"_item.name":["_phasing_MIR_der_refln.F_meas_au"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_meas_sigma_au","_phasing_MIR_der_refln.F_meas"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["arbitrary"]},"_phasing_mir_der_refln.f_meas_sigma":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_refln.F_meas, in electrons."],"_item.name":["_phasing_MIR_der_refln.F_meas_sigma"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_meas","_phasing_MIR_der_refln.F_meas_sigma_au"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_phasing_mir_der_refln.f_meas_sigma_au":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_refln.F_meas_au, in arbitrary units."],"_item.name":["_phasing_MIR_der_refln.F_meas_sigma_au"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_meas_au","_phasing_MIR_der_refln.F_meas_sigma"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_phasing_mir_der_refln.hl_a_iso":{"_item_description.description":["              The isomorphous Hendrickson-Lattman coefficient A~iso~ for this\n               reflection for this derivative.\n\n                         -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^)\n                              *  Fp~obs~ * cos(alphah~calc~)\n               A~iso~ =  -----------------------------------------------\n                                              E^2^\n\n               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^\n                              for centric reflections\n                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^\n                              for acentric reflections\n\n               Fp~obs~      = the observed structure-factor amplitude of the\n                              native\n               Fph~obs~     = the observed structure-factor amplitude of the\n                              derivative\n               Fh~calc~     = the calculated structure-factor amplitude\n                              from the heavy-atom model\n               alphah~calc~ = the calculated phase from the heavy-atom model\n\n               This coefficient appears in the expression for the phase\n               probability of each isomorphous derivative:\n\n               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)\n                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]\n\n               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta\n                    Cryst. B26, 136-143."],"_item.name":["_phasing_MIR_der_refln.HL_A_iso"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_der_refln.hl_b_iso":{"_item_description.description":["              The isomorphous Hendrickson-Lattman coefficient B~iso~ for this\n               reflection for this derivative.\n\n                         -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^)\n                              *  Fp~obs~ * sin(alphah~calc~)\n               B~iso~ =  -----------------------------------------------\n                                              E^2^\n\n               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^\n                              for centric reflections\n                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^\n                              for acentric reflections\n\n               Fp~obs~      = the observed structure-factor amplitude of the\n                              native\n               Fph~obs~     = the observed structure-factor amplitude of the\n                              derivative\n               Fh~calc~     = the calculated structure-factor amplitude\n                              from the heavy-atom model\n               alphah~calc~ = the phase calculated from the heavy-atom model\n\n               This coefficient appears in the expression for the phase\n               probability of each isomorphous derivative:\n\n               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)\n                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]\n\n               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta\n                    Cryst. B26, 136-143."],"_item.name":["_phasing_MIR_der_refln.HL_B_iso"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_der_refln.hl_c_iso":{"_item_description.description":["              The isomorphous Hendrickson-Lattman coefficient C~iso~ for this\n               reflection for this derivative.\n\n                         -Fp~obs~^2^ * [sin(alphah~calc~)^2^\n                                     -  cos(alphah~calc~)^2^]\n               C~iso~ =  ------------------------------------\n                                        E^2^\n\n               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^\n                              for centric reflections\n                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^\n                              for acentric reflections\n\n               Fp~obs~      = the observed structure-factor amplitude of the\n                              native\n               Fph~obs~     = the observed structure-factor amplitude of the\n                              derivative\n               Fh~calc~     = the calculated structure-factor amplitude\n                              from the heavy-atom model\n               alphah~calc~ = the phase calculated from the heavy-atom model\n\n               This coefficient appears in the expression for the phase\n               probability of each isomorphous derivative:\n\n               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)\n                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]\n\n               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta\n                    Cryst. B26, 136-143."],"_item.name":["_phasing_MIR_der_refln.HL_C_iso"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_der_refln.hl_d_iso":{"_item_description.description":["              The isomorphous Hendrickson-Lattman coefficient D~iso~ for this\n               reflection for this derivative.\n\n                         -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^\n                                           * cos(alphah~calc~)^2^\n               D~iso~ =  ----------------------------------------\n                                          E^2^\n\n               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^\n                              for centric reflections\n                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^\n                              for acentric reflections\n\n               Fp~obs~      = the observed structure-factor amplitude of the\n                              native\n               Fph~obs~     = the observed structure-factor amplitude of the\n                              derivative\n               Fh~calc~     = the calculated structure-factor amplitude\n                              from the heavy-atom model\n               alphah~calc~ = the phase calculated from the heavy-atom model\n\n               This coefficient appears in the expression for the phase\n               probability of each isomorphous derivative:\n\n               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)\n                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]\n\n               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta\n                    Cryst. B26, 136-143."],"_item.name":["_phasing_MIR_der_refln.HL_D_iso"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_der_refln.index_h":{"_item_description.description":["              Miller index h for this reflection for this derivative."],"_item.name":["_phasing_MIR_der_refln.index_h"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_MIR_der_refln.index_k","_phasing_MIR_der_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_phasing_mir_der_refln.index_k":{"_item_description.description":["              Miller index k for this reflection for this derivative."],"_item.name":["_phasing_MIR_der_refln.index_k"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_MIR_der_refln.index_h","_phasing_MIR_der_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_phasing_mir_der_refln.index_l":{"_item_description.description":["              Miller index l for this reflection for this derivative."],"_item.name":["_phasing_MIR_der_refln.index_l"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_MIR_der_refln.index_h","_phasing_MIR_der_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_phasing_mir_der_refln.phase_calc":{"_item_description.description":["              The calculated value of the structure-factor phase based on the\n               heavy-atom model for this derivative in degrees."],"_item.name":["_phasing_MIR_der_refln.phase_calc"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_phasing_mir_der_refln.set_id":{"_item_description.description":["              This data item is a pointer to _phasing_set.id in the\n               PHASING_SET category."],"_item.name":["_phasing_MIR_der_refln.set_id"],"_item.mandatory_code":["yes"]},"phasing_mir_der_shell":{"_category.description":["              Data items in the PHASING_MIR_DER_SHELL category record\n               statistics, broken down into shells of resolution, for an MIR\n               phasing experiment.\n\n               This list may contain information from a number of different\n               derivatives; _phasing_MIR_der_shell.der_id indicates to which\n               derivative a given record corresponds. (A derivative in this\n               context does not necessarily equate with a data set; see the\n               definition of the PHASING_MIR_DER category for a\n               discussion of the meaning of derivative.)"],"_category.id":["phasing_MIR_der_shell"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR_der_shell.der_id","_phasing_MIR_der_shell.d_res_low","_phasing_MIR_der_shell.d_res_high"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.\n                (1993), 268, 10728-10738]\n                with addition of an arbitrary low-resolution limit."],"_category_examples.case":["\n    loop_\n    _phasing_MIR_der_shell.der_id\n    _phasing_MIR_der_shell.d_res_low\n    _phasing_MIR_der_shell.d_res_high\n    _phasing_MIR_der_shell.ha_ampl\n    _phasing_MIR_der_shell.loc\n     KAu(CN)2  15.0  8.3   54   26\n     KAu(CN)2   8.3  6.4   54   20\n     KAu(CN)2   6.4  5.2   50   20\n     KAu(CN)2   5.2  4.4   44   23\n     KAu(CN)2   4.4  3.8   39   23\n     KAu(CN)2   3.8  3.4   33   21\n     KAu(CN)2   3.4  3.0   28   17\n     KAu(CN)2  15.0  3.0   38   21\n     K2HgI4    15.0  8.3  149   87\n     K2HgI4     8.3  6.4  121   73\n     K2HgI4     6.4  5.2   95   61\n     K2HgI4     5.2  4.4   80   60\n     K2HgI4     4.4  3.8   73   63\n     K2HgI4     3.8  3.4   68   57\n     K2HgI4     3.4  3.0   63   46\n     K2HgI4    15.0  3.0   79   58\n     K3IrCl6   15.0  8.3   33   27\n     K3IrCl6    8.3  6.4   40   23\n     K3IrCl6    6.4  5.2   31   22\n     K3IrCl6    5.2  4.4   27   23\n     K3IrCl6    4.4  3.8   22   23\n     K3IrCl6    3.8  3.4   19   20\n     K3IrCl6    3.4  3.0   16   20\n     K3IrCl6   15.0  3.0   23   21"]},"_phasing_mir_der_shell.d_res_high":{"_item_description.description":["              The lowest value  for the interplanar spacings for the\n               reflection data for this derivative in this shell. This is called\n               the highest resolution."],"_item.name":["_phasing_MIR_der_shell.d_res_high"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_shell.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data for this derivative in this shell. This is called\n               the lowest resolution."],"_item.name":["_phasing_MIR_der_shell.d_res_low"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_shell.der_id":{"_item_description.description":["              This data item is a pointer to _phasing_MIR_der.id in the\n               PHASING_MIR_DER category."],"_item.name":["_phasing_MIR_der_shell.der_id"],"_item.mandatory_code":["yes"]},"_phasing_mir_der_shell.fom":{"_item_description.description":["              The mean value of the figure of merit m for reflections for this\n               derivative in this shell.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~alpha~ = the probability that the phase angle alpha is correct\n\n               int is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR_der_shell.fom"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.ha_ampl":{"_item_description.description":["              The mean heavy-atom amplitude for reflections for this\n               derivative in this shell."],"_item.name":["_phasing_MIR_der_shell.ha_ampl"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.loc":{"_item_description.description":["              The mean lack-of-closure error loc for reflections for this\n               derivative in this shell.\n\n               loc = sum|Fph~obs~ - Fph~calc~|\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_der_shell.loc"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.phase":{"_item_description.description":["              The mean of the phase values for reflections for this\n               derivative in this shell."],"_item.name":["_phasing_MIR_der_shell.phase"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_der_shell.power":{"_item_description.description":["              The mean phasing power P for reflections for this derivative\n               in this shell.\n\n                          sum|Fh~calc~^2^|\n               P = (----------------------------)^1/2^\n                    sum|Fph~obs~ - Fph~calc~|^2^\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n               Fh~calc~  = the calculated structure-factor amplitude from the\n                           heavy-atom model\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_der_shell.power"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.r_cullis":{"_item_description.description":["              Residual factor R~cullis~ for centric reflections for this\n               derivative in this shell.\n\n                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |\n               R~cullis~ = ----------------------------------------\n                                   sum|Fph~obs~ - Fp~obs~|\n\n               Fp~obs~  = the observed structure-factor amplitude of the native\n               Fph~obs~ = the observed structure-factor amplitude of the\n                          derivative\n               Fh~calc~ = the calculated structure-factor amplitude from the\n                          heavy-atom model\n\n               sum is taken over the specified reflections\n\n               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.\n                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,\n                    265, 15-38."],"_item.name":["_phasing_MIR_der_shell.R_cullis"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.r_kraut":{"_item_description.description":["              Residual factor R~kraut~ for general reflections for this\n               derivative in this shell.\n\n                          sum|Fph~obs~ - Fph~calc~|\n               R~kraut~ = -------------------------\n                                sum|Fph~obs~|\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n\n               sum is taken over the specified reflections\n\n               Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T.\n                    (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424."],"_item.name":["_phasing_MIR_der_shell.R_kraut"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.reflns":{"_item_description.description":["              The number of reflections in this shell."],"_item.name":["_phasing_MIR_der_shell.reflns"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"phasing_mir_der_site":{"_category.description":["              Data items in the PHASING_MIR_DER_SITE category record details\n               about the heavy-atom sites in an MIR phasing experiment.\n\n               This list may contain information from a number of different\n               derivatives; _phasing_MIR_der_site.der_id indicates to which\n               derivative a given record corresponds. (A derivative in this\n               context does not necessarily equate with a data set; see the\n               definition of the PHASING_MIR_DER category for a\n               discussion of the meaning of derivative.)"],"_category.id":["phasing_MIR_der_site"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR_der_site.der_id","_phasing_MIR_der_site.id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.\n                (1993), 268, 10728-10738]\n                with occupancies converted from electrons to fractional."],"_category_examples.case":["\n    loop_\n    _phasing_MIR_der_site.der_id\n    _phasing_MIR_der_site.id\n    _phasing_MIR_der_site.atom_type_symbol\n    _phasing_MIR_der_site.occupancy\n    _phasing_MIR_der_site.fract_x\n    _phasing_MIR_der_site.fract_y\n    _phasing_MIR_der_site.fract_z\n    _phasing_MIR_der_site.B_iso\n     KAu(CN)2  1  Au  0.40  0.082  0.266  0.615  33.0\n     KAu(CN)2  2  Au  0.03  0.607  0.217  0.816  25.9\n     KAu(CN)2  3  Au  0.02  0.263  0.782  0.906  15.7\n     K2HgI4    1  Hg  0.63  0.048  0.286  0.636  33.7\n     K2HgI4    2  Hg  0.34  0.913  0.768  0.889  36.7\n     K2HgI4    3  Hg  0.23  0.974  0.455  0.974  24.2\n     K2HgI4    4  Hg  0.28  0.903  0.836  0.859  14.7\n     K2HgI4    5  Hg  0.07  0.489  0.200  0.885   6.4\n     K2HgI4    6  Hg  0.07  0.162  0.799  0.889  32.9\n     K3IrCl6   1  Ir  0.26  0.209  0.739  0.758  40.8\n     K3IrCl6   2  Ir  0.05  0.279  0.613  0.752  24.9"]},"_phasing_mir_der_site.atom_type_symbol":{"_item_description.description":["              This data item is a pointer to _atom_type.symbol in the\n               ATOM_TYPE category.\n\n               The scattering factors referenced via this data item should be\n               those used in the refinement of the heavy-atom data; in some\n               cases this is the scattering factor for the single heavy\n               atom, in other cases these are the scattering factors for an\n               atomic cluster."],"_item.name":["_phasing_MIR_der_site.atom_type_symbol"],"_item.mandatory_code":["yes"]},"_phasing_mir_der_site.b_iso":{"_item_description.description":["              Isotropic displacement parameter for this heavy-atom site in this\n               derivative."],"_item.name":["_phasing_MIR_der_site.B_iso"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_site.B_iso_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.b_iso_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.B_iso."],"_item.name":["_phasing_MIR_der_site.B_iso_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_site.B_iso"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_x":{"_item_description.description":["              The x coordinate of this heavy-atom position in this derivative\n               specified as orthogonal angstroms. The orthogonal Cartesian axes\n               are related to the cell axes as specified by the description\n               given in _atom_sites.Cartn_transform_axes."],"_item.name":["_phasing_MIR_der_site.Cartn_x"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_y","_phasing_MIR_der_site.Cartn_z"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_x_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_x_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.Cartn_x."],"_item.name":["_phasing_MIR_der_site.Cartn_x_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_y_esd","_phasing_MIR_der_site.Cartn_z_esd"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_x"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_y":{"_item_description.description":["              The y coordinate of this heavy-atom position in this derivative\n               specified as orthogonal angstroms. The orthogonal Cartesian axes\n               are related to the cell axes as specified by the description\n               given in _atom_sites.Cartn_transform_axes."],"_item.name":["_phasing_MIR_der_site.Cartn_y"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_x","_phasing_MIR_der_site.Cartn_z"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_y_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_y_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.Cartn_y."],"_item.name":["_phasing_MIR_der_site.Cartn_y_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_x_esd","_phasing_MIR_der_site.Cartn_z_esd"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_y"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_z":{"_item_description.description":["              The z coordinate of this heavy-atom position in this derivative\n               specified as orthogonal angstroms. The orthogonal Cartesian axes\n               are related to the cell axes as specified by the description\n               given in _atom_sites.Cartn_transform_axes."],"_item.name":["_phasing_MIR_der_site.Cartn_z"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_x","_phasing_MIR_der_site.Cartn_y"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_z_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_z_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.Cartn_z."],"_item.name":["_phasing_MIR_der_site.Cartn_z_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_x_esd","_phasing_MIR_der_site.Cartn_y_esd"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_z"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.der_id":{"_item_description.description":["              This data item is a pointer to _phasing_MIR_der.id in the\n               PHASING_MIR_DER category."],"_item.name":["_phasing_MIR_der_site.der_id"],"_item.mandatory_code":["yes"]},"_phasing_mir_der_site.details":{"_item_description.description":["              A description of special aspects of the derivative site."],"_item.name":["_phasing_MIR_der_site.details"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["binds to His 117","minor site obtained from difference Fourier","same as site 2 in the K2HgI4 derivative"]},"_phasing_mir_der_site.fract_x":{"_item_description.description":["              The x coordinate of this heavy-atom position in this derivative\n               specified as a fraction of _cell.length_a."],"_item.name":["_phasing_MIR_der_site.fract_x"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_y","_phasing_MIR_der_site.fract_z"],"_item_related.related_name":["_phasing_MIR_der_site.fract_x_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_phasing_mir_der_site.fract_x_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.fract_x."],"_item.name":["_phasing_MIR_der_site.fract_x_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_y_esd","_phasing_MIR_der_site.fract_z_esd"],"_item_related.related_name":["_phasing_MIR_der_site.fract_x"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_phasing_mir_der_site.fract_y":{"_item_description.description":["              The y coordinate of this heavy-atom position in this derivative\n               specified as a fraction of _cell.length_b."],"_item.name":["_phasing_MIR_der_site.fract_y"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_x","_phasing_MIR_der_site.fract_z"],"_item_related.related_name":["_phasing_MIR_der_site.fract_y_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_phasing_mir_der_site.fract_y_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.fract_y."],"_item.name":["_phasing_MIR_der_site.fract_y_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_x_esd","_phasing_MIR_der_site.fract_z_esd"],"_item_related.related_name":["_phasing_MIR_der_site.fract_y"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_phasing_mir_der_site.fract_z":{"_item_description.description":["              The z coordinate of this heavy-atom position in this derivative\n               specified as a fraction of _cell.length_c."],"_item.name":["_phasing_MIR_der_site.fract_z"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_x","_phasing_MIR_der_site.fract_y"],"_item_related.related_name":["_phasing_MIR_der_site.fract_z_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_phasing_mir_der_site.fract_z_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.fract_z."],"_item.name":["_phasing_MIR_der_site.fract_z_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_x_esd","_phasing_MIR_der_site.fract_y_esd"],"_item_related.related_name":["_phasing_MIR_der_site.fract_z"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_phasing_mir_der_site.id":{"_item_description.description":["              The value of _phasing_MIR_der_site.id must uniquely identify each\n               site in each derivative in the PHASING_MIR_DER_SITE list.\n\n               The atom identifiers need not be unique over all sites in all\n               derivatives; they need only be unique for each site in each\n               derivative.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_phasing_MIR_der_site.id"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_phasing_mir_der_site.occupancy":{"_item_description.description":["              The fraction of the atom type present at this heavy-atom site\n               in a given derivative. The sum of the occupancies of all the\n               atom types at this site may not significantly exceed 1.0 unless\n               it is a dummy site."],"_item.name":["_phasing_MIR_der_site.occupancy"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_site.occupancy_anom":{"_item_description.description":["              The relative anomalous occupancy of the atom type\n               present at this heavy-atom site in a given derivative.\n               This atom occupancy will probably be on an arbitrary scale."],"_item.name":["_phasing_MIR_der_site.occupancy_anom"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der_site.ebi_occupancy_anom"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_phasing_MIR_der_site.occupancy_anom_su"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_phasing_mir_der_site.occupancy_anom_su":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               _phasing_MIR_der_site.occupancy_anom."],"_item.name":["_phasing_MIR_der_site.occupancy_anom_su"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der_site.ebi_occupancy_anom_esd"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_phasing_MIR_der_site.occupancy_anom"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_phasing_mir_der_site.occupancy_iso":{"_item_description.description":["              The relative real isotropic occupancy of the atom type\n               present at this heavy-atom site in a given derivative.\n               This atom occupancy will probably be on an arbitrary scale."],"_item.name":["_phasing_MIR_der_site.occupancy_iso"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der_site.ebi_occupancy_iso"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_phasing_MIR_der_site.occupancy_iso_su"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_phasing_mir_der_site.occupancy_iso_su":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               _phasing_MIR_der_site.occupancy_iso."],"_item.name":["_phasing_MIR_der_site.occupancy_iso_su"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der_site.ebi_occupancy_iso_esd"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_phasing_MIR_der_site.occupancy_iso"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"phasing_mir_shell":{"_category.description":["              Data items in the PHASING_MIR_SHELL category record statistics\n               for an isomorphous replacement phasing experiment.broken\n               down into shells of resolution."],"_category.id":["phasing_MIR_shell"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR_shell.d_res_low","_phasing_MIR_shell.d_res_high"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.\n                (1993), 268, 10728-10738]\n                with addition of an arbitrary low-resolution limit."],"_category_examples.case":["\n    loop_\n    _phasing_MIR_shell.d_res_low\n    _phasing_MIR_shell.d_res_high\n    _phasing_MIR_shell.reflns\n    _phasing_MIR_shell.FOM\n     15.0  8.3   80  0.69\n      8.3  6.4  184  0.73\n      6.4  5.2  288  0.72\n      5.2  4.4  406  0.65\n      4.4  3.8  554  0.54\n      3.8  3.4  730  0.53\n      3.4  3.0  939  0.50"]},"_phasing_mir_shell.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data in this shell. This is called the highest\n               resolution. Note that the resolution limits of shells in\n               the items _phasing_MIR_shell.d_res_high and\n               _phasing_MIR_shell.d_res_low are independent of the resolution\n               limits of shells in the items _reflns_shell.d_res_high and\n               _reflns_shell.d_res_low."],"_item.name":["_phasing_MIR_shell.d_res_high"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_shell.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data in this shell. This is called the lowest\n               resolution. Note that the resolution limits of shells in the\n               items _phasing_MIR_shell.d_res_high and\n               _phasing_MIR_shell.d_res_low are independent of the resolution\n               limits of shells in the items _reflns_shell.d_res_high and\n               _reflns_shell.d_res_low."],"_item.name":["_phasing_MIR_shell.d_res_low"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_shell.fom":{"_item_description.description":["              The mean value of the figure of merit m for reflections in this\n               shell.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~alpha~ = the probability that the phase angle alpha is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR_shell.FOM"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.fom_acentric":{"_item_description.description":["              The mean value of the figure of merit m for acentric reflections\n               in this shell.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR_shell.FOM_acentric"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_shell.ebi_fom_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.fom_centric":{"_item_description.description":["              The mean value of the figure of merit m for centric reflections\n               in this shell.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR_shell.FOM_centric"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_shell.ebi_fom_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.loc":{"_item_description.description":["              The mean lack-of-closure error loc for reflections in this shell.\n\n               loc = sum|Fph~obs~ - Fph~calc~|\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_shell.loc"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.mean_phase":{"_item_description.description":["              The mean of the phase values for all reflections in this shell."],"_item.name":["_phasing_MIR_shell.mean_phase"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_shell.power":{"_item_description.description":["              The mean phasing power P for reflections in this shell.\n\n                          sum|Fh~calc~^2^|\n               P = (----------------------------)^1/2^\n                    sum|Fph~obs~ - Fph~calc~|^2^\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n               Fh~calc~  = the calculated structure-factor amplitude from the\n                           heavy-atom model\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_shell.power"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.r_cullis":{"_item_description.description":["              Residual factor R~cullis~ for centric reflections in this shell.\n\n                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |\n               R~cullis~ = ----------------------------------------\n                                   sum|Fph~obs~ - Fp~obs~|\n\n               Fp~obs~  = the observed structure-factor amplitude of the native\n               Fph~obs~ = the observed structure-factor amplitude of the\n                          derivative\n               Fh~calc~ = the calculated structure-factor amplitude from the\n                          heavy-atom model\n\n               sum is taken over the specified reflections\n\n               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.\n                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,\n                    265, 15-38.\n"],"_item.name":["_phasing_MIR_shell.R_cullis"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.r_kraut":{"_item_description.description":["              Residual factor R~kraut~ for general reflections in this shell.\n\n                          sum|Fph~obs~ - Fph~calc~|\n               R~kraut~ = -------------------------\n                                sum|Fph~obs~|\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n\n               sum is taken over the specified reflections\n\n               Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T.\n                    (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.\n"],"_item.name":["_phasing_MIR_shell.R_kraut"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.reflns":{"_item_description.description":["              The number of reflections in this shell."],"_item.name":["_phasing_MIR_shell.reflns"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_shell.reflns_acentric":{"_item_description.description":["              The number of acentric reflections in this shell."],"_item.name":["_phasing_MIR_shell.reflns_acentric"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_shell.ebi_reflns_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_shell.reflns_anomalous":{"_item_description.description":["              The number of anomalous reflections in this shell."],"_item.name":["_phasing_MIR_shell.reflns_anomalous"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_shell.reflns_centric":{"_item_description.description":["              The number of centric reflections in this shell."],"_item.name":["_phasing_MIR_shell.reflns_centric"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_shell.ebi_reflns_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"phasing_set":{"_category.description":["              Data items in the PHASING_SET category record details about\n               the data sets used in a phasing experiment. A given data set\n               may be used in a number of different ways; for instance, a\n               single data set could be used both as an isomorphous derivative\n               and as a component of a multiple-wavelength calculation. This\n               category establishes identifiers for each data set and permits\n               the archiving of a subset of experimental information for each\n               data set (cell constants, wavelength, temperature etc.).\n\n               This and related categories of data items are provided so that\n               derivative intensity and phase information can be stored in\n               the same data block as the information for the refined\n               structure.\n\n               If all the possible experimental information for each data\n               set (raw data sets, crystal growth conditions etc.) is to be\n               archived, these data items should be recorded in a separate\n               data block."],"_category.id":["phasing_set"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_set.id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for an Hg/Pt derivative of\n                protein NS1."],"_category_examples.case":["\n    _phasing_set.id                    'NS1-96'\n    _phasing_set.cell_angle_alpha      90.0\n    _phasing_set.cell_angle_beta       90.0\n    _phasing_set.cell_angle_gamma      90.0\n    _phasing_set.cell_length_a         38.63\n    _phasing_set.cell_length_b         38.63\n    _phasing_set.cell_length_c         82.88\n    _phasing_set.radiation_wavelength  1.5145\n    _phasing_set.detector_type         'image plate'\n    _phasing_set.detector_specific     'RXII'"]},"_phasing_set.cell_angle_alpha":{"_item_description.description":["              Unit-cell angle alpha for this data set in degrees."],"_item.name":["_phasing_set.cell_angle_alpha"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_phasing_set.cell_angle_beta","_phasing_set.cell_angle_gamma"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_phasing_set.cell_angle_beta":{"_item_description.description":["              Unit-cell angle beta for this data set in degrees."],"_item.name":["_phasing_set.cell_angle_beta"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_phasing_set.cell_angle_alpha","_phasing_set.cell_angle_gamma"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_phasing_set.cell_angle_gamma":{"_item_description.description":["              Unit-cell angle gamma for this data set in degrees."],"_item.name":["_phasing_set.cell_angle_gamma"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_phasing_set.cell_angle_alpha","_phasing_set.cell_angle_beta"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_phasing_set.cell_length_a":{"_item_description.description":["              Unit-cell length a for this data set in angstroms."],"_item.name":["_phasing_set.cell_length_a"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_set.cell_length_b","_phasing_set.cell_length_c"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_set.cell_length_b":{"_item_description.description":["              Unit-cell length b for this data set in angstroms."],"_item.name":["_phasing_set.cell_length_b"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_set.cell_length_a","_phasing_set.cell_length_c"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_set.cell_length_c":{"_item_description.description":["              Unit-cell length c for this data set in angstroms."],"_item.name":["_phasing_set.cell_length_c"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_set.cell_length_a","_phasing_set.cell_length_b"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_set.detector_specific":{"_item_description.description":["              The particular radiation detector. In general, this will be a\n               manufacturer, description, model number or some combination of\n               these."],"_item.name":["_phasing_set.detector_specific"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Siemens model x","Kodak XG","MAR Research model y"]},"_phasing_set.detector_type":{"_item_description.description":["              The general class of the radiation detector."],"_item.name":["_phasing_set.detector_type"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["multiwire","imaging plate","CCD","film"]},"_phasing_set.id":{"_item_description.description":["              The value of _phasing_set.id must uniquely identify\n               a record in the PHASING_SET list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_phasing_set.id","_phasing_set_refln.set_id","_phasing_MAD_set.set_id","_phasing_MIR_der.der_set_id","_phasing_MIR_der.native_set_id","_phasing_MIR_der_refln.set_id"],"_item.category_id":["phasing_set","phasing_set_refln","phasing_MAD_set","phasing_MIR_der","phasing_MIR_der","phasing_MIR_der_refln"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_phasing_set_refln.set_id","_phasing_MAD_set.set_id","_phasing_MIR_der.der_set_id","_phasing_MIR_der.native_set_id","_phasing_MIR_der_refln.set_id"],"_item_linked.parent_name":["_phasing_set.id","_phasing_set.id","_phasing_set.id","_phasing_set.id","_phasing_set.id"],"_item_type.code":["line"],"_item_examples.case":["KAu(CN)2","K2HgI4"]},"_phasing_set.radiation_source_specific":{"_item_description.description":["              The particular source of radiation. In general, this will be a\n               manufacturer, description, or model number (or some combination\n               of these) for laboratory sources and an institution name and\n               beamline name for synchrotron sources."],"_item.name":["_phasing_set.radiation_source_specific"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Rigaku RU200","Philips fine focus Mo","NSLS beamline X8C"]},"_phasing_set.radiation_wavelength":{"_item_description.description":["              The mean wavelength of the radiation used to measure this\n               data set."],"_item.name":["_phasing_set.radiation_wavelength"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_set.temp":{"_item_description.description":["              The temperature in kelvins at which the data set was\n               measured."],"_item.name":["_phasing_set.temp"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"phasing_set_refln":{"_category.description":["              Data items in the PHASING_SET_REFLN category record the values\n               of the measured structure factors used in a phasing experiment.\n               This list may contain information from a number of different\n               data sets; _phasing_set_refln.set_id indicates the data set\n               to which a given record corresponds."],"_category.id":["phasing_set_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_set_refln.index_h","_phasing_set_refln.index_k","_phasing_set_refln.index_l","_phasing_set_refln.set_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the 15,15,32\n                reflection of an Hg/Pt derivative of protein NS1."],"_category_examples.case":["\n    _phasing_set_refln.set_id           'NS1-96'\n    _phasing_set_refln.index_h           15\n    _phasing_set_refln.index_k           15\n    _phasing_set_refln.index_l           32\n    _phasing_set_refln.F_meas_au        181.79\n    _phasing_set_refln.F_meas_sigma_au    3.72"]},"_phasing_set_refln.set_id":{"_item_description.description":["              This data item is a pointer to _phasing_set.id in the\n               PHASING_SET category."],"_item.name":["_phasing_set_refln.set_id"],"_item.mandatory_code":["yes"]},"_phasing_set_refln.f_meas":{"_item_description.description":["              The measured value of the structure factor for this reflection\n               in this data set in electrons."],"_item.name":["_phasing_set_refln.F_meas"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_set_refln.F_meas_sigma","_phasing_set_refln.F_meas_au"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons"]},"_phasing_set_refln.f_meas_au":{"_item_description.description":["              The measured value of the structure factor for this reflection\n               in this data set in arbitrary units."],"_item.name":["_phasing_set_refln.F_meas_au"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_set_refln.F_meas_sigma_au","_phasing_set_refln.F_meas"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["arbitrary"]},"_phasing_set_refln.f_meas_sigma":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_set_refln.F_meas in electrons."],"_item.name":["_phasing_set_refln.F_meas_sigma"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_set_refln.F_meas","_phasing_set_refln.F_meas_sigma_au"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_phasing_set_refln.f_meas_sigma_au":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_set_refln.F_meas_au in arbitrary units."],"_item.name":["_phasing_set_refln.F_meas_sigma_au"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_set_refln.F_meas_au","_phasing_set_refln.F_meas_sigma"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_phasing_set_refln.index_h":{"_item_description.description":["              Miller index h of this reflection in this data set."],"_item.name":["_phasing_set_refln.index_h"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_set_refln.index_k","_phasing_set_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_phasing_set_refln.index_k":{"_item_description.description":["              Miller index k of this reflection in this data set."],"_item.name":["_phasing_set_refln.index_k"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_set_refln.index_h","_phasing_set_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_phasing_set_refln.index_l":{"_item_description.description":["              Miller index l of this reflection in this data set."],"_item.name":["_phasing_set_refln.index_l"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_set_refln.index_h","_phasing_set_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"publ":{"_category.description":["              Data items in the PUBL category are used when submitting a\n               manuscript for publication."],"_category.id":["publ"],"_category.mandatory_code":["no"],"_category_key.name":["_publ.entry_id"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277].","\n    Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick,\n                Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527]."],"_category_examples.case":["    _publ.section_title\n    ;  trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-\n       1,3-oxazolidin-5-one\n    ;\n\n    _publ.section_abstract\n    ;  The oxazolidinone ring is a shallow envelope\n       conformation with the tert-butyl and iso-butyl groups\n       occupying trans-positions with respect to the ring.  The\n       angles at the N atom sum to 356.2\\%, indicating a very\n       small degree of pyramidalization at this atom.  This is\n       consistent with electron delocalization between the N\n       atom and the carbonyl centre [N-C=O = 1.374(3)\\%A].\n    ;","    _publ.section_title\n    ;  Hemiasterlin methyl ester\n    ;\n\n    _publ.section_title_footnote\n    ;  IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl-\n       2-methylamino-3-(N-methylbenzo[b]pyrrol-\n       3-yl)butanamido]-3,3-dimethyl-N-methyl-\n       butanamido}-2-hexenoate.\n    ;"]},"_publ.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_publ.entry_id"],"_item.mandatory_code":["yes"]},"_publ.contact_author":{"_item_description.description":["              The name and address of the author submitting the manuscript and\n               data block. This is the person contacted by the journal\n               editorial staff. It is preferable to use the separate data items\n               _publ.contact_author_name and _publ.contact_author_address."],"_item.name":["_publ.contact_author"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Professor George Ferguson\n                                  Department of Chemistry and Biochemistry\n                                  University of Guelph\n                                  Ontario\n                                  Canada\n                                  N1G 2W1"]},"_publ.contact_author_address":{"_item_description.description":["              The address of the author submitting the manuscript and data\n               block. This is the person contacted by the journal editorial\n               staff."],"_item.name":["_publ.contact_author_address"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Department of Chemistry and Biochemistry\n                                  University of Guelph\n                                  Ontario\n                                  Canada\n                                  N1G 2W1"]},"_publ.contact_author_email":{"_item_description.description":["              E-mail address in a form recognizable to international networks.\n               The format of e-mail addresses is given in Section 3.4, Address\n               Specification, of Internet Message Format, RFC 2822, P. Resnick\n               (Editor), Network Standards Group, April 2001."],"_item.name":["_publ.contact_author_email"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author_email"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["name@host.domain.country","uur5@banjo.bitnet"]},"_publ.contact_author_fax":{"_item_description.description":["              Facsimile telephone number of the author submitting the\n               manuscript and data block.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number with no spaces. The earlier convention of including\n               the international dialing prefix in parentheses is no longer\n               recommended."],"_item.name":["_publ.contact_author_fax"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author_fax"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["12(34)9477330","12()349477330"]},"_publ.contact_author_name":{"_item_description.description":["              The name of the author submitting the manuscript and data\n               block. This is the person contacted by the journal editorial\n               staff."],"_item.name":["_publ.contact_author_name"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Professor George Ferguson"]},"_publ.contact_author_phone":{"_item_description.description":["              Telephone number of the author submitting the manuscript and\n               data block.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number and any extension number prefixed by 'x',\n               with no spaces. The earlier convention of including\n               the international dialing prefix in parentheses is no longer\n               recommended."],"_item.name":["_publ.contact_author_phone"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author_phone"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["12(34)9477330","12()349477330","12(34)9477330x5543"]},"_publ.contact_letter":{"_item_description.description":["              A letter submitted to the journal editor by the contact author."],"_item.name":["_publ.contact_letter"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_letter"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.manuscript_creation":{"_item_description.description":["              A description of the word-processor package and computer used to\n               create the word-processed manuscript stored as\n               _publ.manuscript_processed."],"_item.name":["_publ.manuscript_creation"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_creation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Tex file created by FrameMaker on a Sun 3/280"]},"_publ.manuscript_processed":{"_item_description.description":["              The full manuscript of a paper (excluding possibly the figures\n               and the tables) output in ASCII characters from a word processor.\n               Information about the generation of this data item must be\n               specified in the data item _publ.manuscript_creation."],"_item.name":["_publ.manuscript_processed"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_processed"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.manuscript_text":{"_item_description.description":["              The full manuscript of a paper (excluding figures and possibly\n               the tables) output as standard ASCII text."],"_item.name":["_publ.manuscript_text"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_text"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.requested_category":{"_item_description.description":["              The category of paper submitted. For submission to\n               Acta Crystallographica Section C or\n               Acta Crystallographica Section E, ONLY the codes indicated\n               for use with these journals should be used."],"_item.name":["_publ.requested_category"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_requested_category"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["FA"],"_item_type.code":["line"],"_item_enumeration.value":["FA","FI","FO","FM","CI","CO","CM","EI","EO","EM","AD","SC"],"_item_enumeration.detail":["Full article","Full submission - inorganic (Acta C)","Full submission - organic (Acta C)","Full submission - metal-organic (Acta C)","CIF-access paper - inorganic (Acta C) (no longer in use)","CIF-access paper - organic (Acta C) (no longer in use)","CIF-access paper - metal-organic (Acta C) (no longer in use)","Electronic submission - inorganic (Acta E)","Electronic submission - organic (Acta E)","Electronic submission - metal-organic (Acta E)","Addenda and Errata (Acta C, Acta E)","Short communication"]},"_publ.requested_coeditor_name":{"_item_description.description":["              The name of the co-editor whom the authors would like to\n               handle the submitted manuscript."],"_item.name":["_publ.requested_coeditor_name"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_requested_coeditor_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_publ.requested_journal":{"_item_description.description":["              The name of the journal to which the manuscript is being\n               submitted."],"_item.name":["_publ.requested_journal"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_requested_journal"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_publ.section_abstract":{"_item_description.description":["              The abstract section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_abstract"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_abstract"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_acknowledgements":{"_item_description.description":["              The acknowledgements section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_acknowledgements"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_acknowledgements"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_comment":{"_item_description.description":["              The comment section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_comment"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_comment"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_discussion":{"_item_description.description":["              The discussion section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_discussion"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_discussion"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_experimental":{"_item_description.description":["              The experimental section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed.\n               The _publ.section_exptl_prep, _publ.section_exptl_solution and\n               _publ.section_exptl_refinement items are preferred for\n               separating the chemical preparation, structure solution and\n               refinement aspects of the description of the experiment."],"_item.name":["_publ.section_experimental"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_experimental"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_exptl_prep":{"_item_description.description":["              The experimental preparation section of a manuscript if the\n               manuscript is submitted in parts. As an alternative see\n               _publ.manuscript_text and _publ.manuscript_processed."],"_item.name":["_publ.section_exptl_prep"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_exptl_prep"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_exptl_refinement":{"_item_description.description":["              The experimental refinement section of a manuscript if the\n               manuscript is submitted in parts. As an alternative see\n               _publ.manuscript_text and _publ.manuscript_processed."],"_item.name":["_publ.section_exptl_refinement"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_exptl_refinement"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_exptl_solution":{"_item_description.description":["              The experimental solution section of a manuscript if the\n               manuscript is submitted in parts. As an alternative see\n               _publ.manuscript_text and _publ.manuscript_processed."],"_item.name":["_publ.section_exptl_solution"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_exptl_solution"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_figure_captions":{"_item_description.description":["              The figure captions section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_figure_captions"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_figure_captions"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_introduction":{"_item_description.description":["              The introduction section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_introduction"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_introduction"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_references":{"_item_description.description":["              The references section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_references"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_references"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_synopsis":{"_item_description.description":["              The synopsis section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_synopsis"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_synopsis"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_table_legends":{"_item_description.description":["              The table legends section of a manuscript if the manuscript\n               is submitted in parts. As an alternative see\n               _publ.manuscript_text and _publ.manuscript_processed."],"_item.name":["_publ.section_table_legends"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_table_legends"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_title":{"_item_description.description":["              The title of a manuscript if the manuscript is submitted in\n               parts. As an alternative see _publ.manuscript_text and\n               _publ.manuscript_processed."],"_item.name":["_publ.section_title"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_title"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_title_footnote":{"_item_description.description":["              The footnote to the title of a manuscript if the manuscript\n               is submitted in parts. As an alternative see\n               _publ.manuscript_text and _publ.manuscript_processed."],"_item.name":["_publ.section_title_footnote"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_title_footnote"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"publ_author":{"_category.description":["              Data items in the PUBL_AUTHOR category record details of\n               the authors of a manuscript submitted for publication."],"_category.id":["publ_author"],"_category.mandatory_code":["no"],"_category_key.name":["_publ_author.name"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    loop_\n    _publ_author.name\n    _publ_author.address\n         'Willis, Anthony C.'\n    ;     Research School of Chemistry\n          Australian National University\n          GPO Box 4\n          Canberra, A.C.T.\n          Australia    2601\n    ;"]},"_publ_author.address":{"_item_description.description":["              The address of a publication author. If there is more than one\n               author this is looped with _publ_author.name."],"_item.name":["_publ_author.address"],"_item.category_id":["publ_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_author_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Department\n                                  Institute\n                                  Street\n                                  City and postcode\n                                  COUNTRY"]},"_publ_author.email":{"_item_description.description":["              The e-mail address of a publication author. If there is more\n               than one author, this will be looped with _publ_author.name.\n               The format of e-mail addresses is given in Section 3.4, Address\n               Specification, of  Internet Message Format, RFC 2822, P. Resnick\n               (Editor), Network Standards Group, April 2001."],"_item.name":["_publ_author.email"],"_item.category_id":["publ_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_author_email"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3.1"],"_item_type.code":["text"],"_item_examples.case":["name@host.domain.country","bm@iucr.org"]},"_publ_author.footnote":{"_item_description.description":["              A footnote accompanying an author's name in the list of authors\n               of a paper. Typically indicates sabbatical address, additional\n               affiliations or date of decease."],"_item.name":["_publ_author.footnote"],"_item.category_id":["publ_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_author_footnote"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["On leave from U. Western Australia","Also at Department of Biophysics"]},"_publ_author.name":{"_item_description.description":["              The name of a publication author. If there are multiple authors\n               this will be looped with _publ_author.address. The family\n               name(s), followed by a comma and including any dynastic\n               components, precedes the first names or initials."],"_item.name":["_publ_author.name"],"_item.category_id":["publ_author"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_publ_author_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"publ_body":{"_category.description":["              Data items in the PUBL_BODY category permit the labelling of\n               different text sections within the body of a paper.\n               Note that these should not be used in a paper which has\n               a standard format with sections tagged by specific data names\n               (such as in Acta Crystallographica Section C). Typically,\n               each journal will supply a list of the specific items it\n               requires in its Notes for Authors."],"_category.id":["publ_body"],"_category.mandatory_code":["no"],"_category_key.name":["_publ_body.element","_publ_body.label"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by R. Restori & D. Schwarzenbach\n                [Acta Cryst. (1996), A52, 369-378].","\n    Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens\n                [Acta Cryst. (1996), A52, 397-407]."],"_category_examples.case":["\n    loop_\n    _publ_body.element\n    _publ_body.label\n    _publ_body.title\n    _publ_body.format\n    _publ_body.contents\n\n         section   1         Introduction                    cif\n    ; X-ray diffraction from a crystalline material provides\n      information on the thermally and spatially averaged\n      electron density in the crystal...\n    ;\n         section   2         Theory                          tex\n    ; In the rigid-atom approximation, the dynamic electron\n      density of an atom is described by the convolution\n      product of the static atomic density and a probability\n      density function,\n      $\\rho_{dyn}(\\bf r) = \\rho_{stat}(\\bf r) * P(\\bf r). \\eqno(1)$\n    ;","\n    loop_\n    _publ_body.element\n    _publ_body.label\n    _publ_body.title\n    _publ_body.contents\n\n         section     3\n    ; The two-channel method for retrieval of the deformation\n      electron density\n    ;\n         .\n         subsection  3.1  'The two-channel entropy S[\\D\\r(r)]'\n    ; As the wide dynamic range involved in the total electron\n      density...\n    ;\n         subsection  3.2\n    'Uniform vs informative prior model densities'        .\n         subsubsection  3.2.1  'Use of uniform models'\n    ; Straightforward algebra leads to expressions analogous\n      to...\n    ;"]},"_publ_body.contents":{"_item_description.description":["              A text section of a paper."],"_item.name":["_publ_body.contents"],"_item.category_id":["publ_body"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_body_contents"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ_body.element":{"_item_description.description":["              The functional role of the associated text section."],"_item.name":["_publ_body.element"],"_item.category_id":["publ_body"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_body_element"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"],"_item_enumeration.value":["section","subsection","subsubsection","appendix","footnote"]},"_publ_body.format":{"_item_description.description":["              Code indicating the appropriate typesetting conventions\n               for accented characters and special symbols in the text\n               section."],"_item.name":["_publ_body.format"],"_item.category_id":["publ_body"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_body_format"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"],"_item_enumeration.value":["ascii","cif","latex","sgml","tex","troff"],"_item_enumeration.detail":["no coding for special symbols","CIF convention","LaTeX","SGML (ISO 8879)","TeX","troff or nroff"]},"_publ_body.label":{"_item_description.description":["              Code identifying the section of text."],"_item.name":["_publ_body.label"],"_item.category_id":["publ_body"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_body_label"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"],"_item_examples.case":["1","1.1","2.1.3"]},"_publ_body.title":{"_item_description.description":["              Title of the associated section of text."],"_item.name":["_publ_body.title"],"_item.category_id":["publ_body"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_body_title"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"publ_manuscript_incl":{"_category.description":["              Data items in the PUBL_MANUSCRIPT_INCL category allow\n               the authors of a manuscript submitted for publication to list\n               data names that should be added to the standard request list\n               used by the journal printing software."],"_category.id":["publ_manuscript_incl"],"_category.mandatory_code":["no"],"_category_key.name":["_publ_manuscript_incl.entry_id"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    _publ_manuscript_incl.entry_id    'EXAMHYPO'\n    loop_\n    _publ_manuscript_incl.extra_item\n    _publ_manuscript_incl.extra_info\n    _publ_manuscript_incl.extra_defn\n   '_atom_site.symmetry_multiplicity'\n                         'to emphasise special sites'      yes\n   '_chemical.compound_source'\n                         'rare material, unusual source'   yes\n   '_reflns.d_resolution_high'\n                         'limited data is a problem here'  yes\n   '_crystal.magnetic_permeability'\n                         'unusual value for this material'  no"]},"_publ_manuscript_incl.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_publ_manuscript_incl.entry_id"],"_item.mandatory_code":["yes"]},"_publ_manuscript_incl.extra_defn":{"_item_description.description":["              Flags whether the corresponding data item marked for inclusion\n               in a journal request list is a standard CIF definition or not."],"_item.name":["_publ_manuscript_incl.extra_defn"],"_item.category_id":["publ_manuscript_incl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_incl_extra_defn"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["not a standard CIF data name","abbreviation for \"no\"","a standard CIF data name","abbreviation for \"yes\""]},"_publ_manuscript_incl.extra_info":{"_item_description.description":["              A short note indicating the reason why the author wishes the\n               corresponding data item marked for inclusion in the journal\n               request list to be published."],"_item.name":["_publ_manuscript_incl.extra_info"],"_item.category_id":["publ_manuscript_incl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_incl_extra_info"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["to emphasise very special sites","rare material from unusual source","the limited data is a problem here","a new data quantity needed here"]},"_publ_manuscript_incl.extra_item":{"_item_description.description":["              Specifies the inclusion of specific data into a manuscript\n               which are not normally requested by the journal. The values\n               of this item are the extra data names (which MUST be enclosed\n               in single quotes) that will be added to the journal request list."],"_item.name":["_publ_manuscript_incl.extra_item"],"_item.category_id":["publ_manuscript_incl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_incl_extra_item"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["_atom_site.symmetry_multiplicity","_chemical.compound_source","_reflns.d_resolution_high","_crystal.magnetic_permeability"]},"refine":{"_category.description":["              Data items in the REFINE category record details about the\n               structure-refinement parameters."],"_category.id":["refine"],"_category.mandatory_code":["no"],"_category_key.name":["_refine.entry_id"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                 [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _refine.entry_id                       '5HVP'\n    _refine.ls_number_reflns_obs           12901\n    _refine.ls_number_restraints           6609\n    _refine.ls_number_parameters           7032\n    _refine.ls_R_Factor_obs                0.176\n    _refine.ls_weighting_scheme            calc\n    _refine.ls_weighting_details\n    ; Sigdel model of Konnert-Hendrickson:\n      Sigdel: Afsig +  Bfsig*(sin(theta)/lambda-1/6)\n      Afsig = 22.0, Bfsig = -150.0 at beginning of refinement\n      Afsig = 15.5, Bfsig =  -50.0 at end of refinement\n    ;","\n    _refine.details              sfls:_F_calc_weight_full_matrix\n\n    _refine.ls_structure_factor_coef   F\n    _refine.ls_matrix_type             full\n    _refine.ls_weighting_scheme   calc\n    _refine.ls_weighting_details  'w=1/(\\s^2^(F)+0.0004F^2^)'\n    _refine.ls_hydrogen_treatment     'refxyz except H332B noref'\n    _refine.ls_extinction_method       Zachariasen\n    _refine.ls_extinction_coef         3514\n    _refine.ls_extinction_expression\n    ; Larson, A. C. (1970). \"Crystallographic Computing\", edited\n      by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.\n\n    _refine.ls_abs_structure_details\n    ; The absolute configuration was assigned to agree with the\n      known chirality at C3 arising from its precursor l-leucine.\n    ;\n    _refine.ls_abs_structure_Flack     0\n    _refine.ls_number_reflns_obs       1408\n    _refine.ls_number_parameters       272\n    _refine.ls_number_restraints       0\n    _refine.ls_number_constraints      0\n    _refine.ls_R_factor_all               .038\n    _refine.ls_R_factor_obs               .034\n    _refine.ls_wR_factor_all              .044\n    _refine.ls_wR_factor_obs              .042\n    _refine.ls_goodness_of_fit_all       1.462\n    _refine.ls_goodness_of_fit_obs       1.515\n    _refine.ls_shift_over_esd_max         .535\n    _refine.ls_shift_over_esd_mean        .044\n    _refine.diff_density_min              -.108\n    _refine.diff_density_max              .131"]},"_refine.aniso_b[1][1]":{"_item_description.description":["              The [1][1] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[1][1]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.aniso_b[1][2]":{"_item_description.description":["              The [1][2] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[1][2]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.aniso_b[1][3]":{"_item_description.description":["              The [1][3] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[1][3]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.aniso_b[2][2]":{"_item_description.description":["              The [2][2] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[2][2]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.aniso_b[2][3]":{"_item_description.description":["              The [2][3] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[2][3]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.aniso_b[3][3]":{"_item_description.description":["              The [3][3] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[3][3]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.b_iso_max":{"_item_description.description":["              The maximum isotropic displacement parameter (B value)\n               found in the coordinate set."],"_item.name":["_refine.B_iso_max"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.b_iso_mean":{"_item_description.description":["              The mean isotropic displacement parameter (B value)\n               for the coordinate set."],"_item.name":["_refine.B_iso_mean"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.b_iso_min":{"_item_description.description":["              The minimum isotropic displacement parameter (B value)\n               found in the coordinate set."],"_item.name":["_refine.B_iso_min"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.correlation_coeff_fo_to_fc":{"_item_description.description":["              The correlation coefficient between the observed and\n               calculated structure factors for reflections included in\n               the refinement.\n\n               The correlation coefficient is scale-independent and gives\n               an idea of the quality of the refined model.\n\n                            sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>)\n  R~corr~ = ------------------------------------------------------------\n            SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^}\n\n               Fo = observed structure factors\n               Fc = calculated structure factors\n               <>   denotes average value\n\n               summation is over reflections included in the refinement"],"_item.name":["_refine.correlation_coeff_Fo_to_Fc"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Correlation_coeff_Fo_to_Fc"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.correlation_coeff_fo_to_fc_free":{"_item_description.description":["              The correlation coefficient between the observed and\n               calculated structure factors for reflections not included\n               in the refinement (free reflections).\n\n                The correlation coefficient is scale-independent and gives\n                an idea of the quality of the refined model.\n\n                            sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>)\n  R~corr~ = ------------------------------------------------------------\n            SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^}\n\n                Fo  = observed structure factors\n                Fc  = calculated structure factors\n                <>    denotes average value\n\n                summation is over reflections not included\n                in the refinement (free reflections)"],"_item.name":["_refine.correlation_coeff_Fo_to_Fc_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Correlation_coeff_Fo_to_Fc_free"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.details":{"_item_description.description":["              Description of special aspects of the refinement process."],"_item.name":["_refine.details"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_refine.diff_density_max":{"_item_description.description":["              The maximum value of the electron density in the final difference\n               Fourier map."],"_item.name":["_refine.diff_density_max"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_diff_density_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refine.diff_density_max_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.diff_density_max_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.diff_density_max."],"_item.name":["_refine.diff_density_max_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.diff_density_max"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.diff_density_min":{"_item_description.description":["              The minimum value of the electron density in the final difference\n               Fourier map."],"_item.name":["_refine.diff_density_min"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_diff_density_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refine.diff_density_min_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.diff_density_min_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.diff_density_min."],"_item.name":["_refine.diff_density_min_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.diff_density_min"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.diff_density_rms":{"_item_description.description":["              The root-mean-square-deviation of the electron density in the\n               final difference Fourier map. This value is measured with respect\n               to the arithmetic mean density and is derived from summations\n               over each grid point in the asymmetric unit of the cell. This\n               quantity is useful for assessing the significance of the values\n               of _refine.diff_density_min and _refine.diff_density_max, and\n               also for defining suitable contour levels."],"_item.name":["_refine.diff_density_rms"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_diff_density_rms"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refine.diff_density_rms_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.diff_density_rms_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.diff_density_rms."],"_item.name":["_refine.diff_density_rms_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.diff_density_rms"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_refine.entry_id"],"_item.mandatory_code":["yes"]},"_refine.ls_abs_structure_details":{"_item_description.description":["              The nature of the absolute structure and how it was determined.\n               For example, this may describe the Friedel pairs used."],"_item.name":["_refine.ls_abs_structure_details"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_abs_structure_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_refine.ls_abs_structure_flack":{"_item_description.description":["              The measure of absolute structure (enantiomorph or polarity) as\n               defined by Flack (1983).\n\n               For centrosymmetric structures, the only permitted value, if the\n               data name is present, is 'inapplicable', represented by '.' .\n\n               For noncentrosymmetric structures the value must lie in the\n               99.97% Gaussian confidence interval  -3u =< x =< 1 + 3u and a\n               standard uncertainty (estimated standard deviation) u must\n               be supplied. The item range of [0.0:1.0] is correctly\n               interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).\n\n                  Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881."],"_item.name":["_refine.ls_abs_structure_Flack"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_abs_structure_Flack"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_related.related_name":["_refine.ls_abs_structure_Flack_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_refine.ls_abs_structure_flack_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.ls_abs_structure_Flack."],"_item.name":["_refine.ls_abs_structure_Flack_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_abs_structure_Flack"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_abs_structure_rogers":{"_item_description.description":["              The measure of absolute structure (enantiomorph or polarity) as\n               defined by Rogers.\n\n\n               The value must lie in the 99.97% Gaussian confidence interval\n               -1 -3u =< \\h =< 1 + 3u and a standard uncertainty (estimated\n               standard deviation) u must be supplied. The item range of\n               [-1.0, 1.0] is correctly interpreted as meaning\n               (-1.0 - 3u) =< \\h =< (1.0 + 3u).\n\n               Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741."],"_item.name":["_refine.ls_abs_structure_Rogers"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_abs_structure_Rogers"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["1.0","1.0","-1.0"],"_item_range.minimum":["1.0","-1.0","-1.0"],"_item_related.related_name":["_refine.ls_abs_structure_Rogers_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_refine.ls_abs_structure_rogers_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.ls_abs_structure_Rogers."],"_item.name":["_refine.ls_abs_structure_Rogers_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_abs_structure_Rogers"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_d_res_high":{"_item_description.description":["              The smallest value for the interplanar spacings for the\n               reflection data used in the refinement in angstroms. This is\n               called the highest resolution."],"_item.name":["_refine.ls_d_res_high"],"_item.category_id":["refine"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refine_ls_d_res_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine.ls_d_res_low":{"_item_description.description":["              The largest value for the interplanar spacings for\n               the reflection data used in the refinement in angstroms.\n               This is called the lowest resolution."],"_item.name":["_refine.ls_d_res_low"],"_item.category_id":["refine"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refine_ls_d_res_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine.ls_extinction_coef":{"_item_description.description":["              The extinction coefficient used to calculate the correction\n               factor applied to the structure-factor data. The nature of the\n               extinction coefficient is given in the definitions of\n               _refine.ls_extinction_expression and\n               _refine.ls_extinction_method.\n\n               For the 'Zachariasen' method it is the r* value; for the\n               'Becker-Coppens type 1 isotropic' method it is the 'g' value,\n               and for 'Becker-Coppens type 2 isotropic' corrections it is\n               the 'rho' value. Note that the magnitude of these values is\n               usually of the order of 10000.\n\n               Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,\n                     129-47, 148-153.\n                     Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.\n                     Larson, A. C. (1967). Acta Cryst. 23, 664-665."],"_item.name":["_refine.ls_extinction_coef"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_extinction_coef"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refine.ls_extinction_coef_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_examples.case":["3472"],"_item_examples.detail":["Zachariasen coefficient r* = 0.347 E04"]},"_refine.ls_extinction_coef_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.ls_extinction_coef."],"_item.name":["_refine.ls_extinction_coef_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_extinction_coef"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_extinction_expression":{"_item_description.description":["              A description of or reference to the extinction-correction\n               equation used to apply the data item\n               _refine.ls_extinction_coef. This information must be sufficient\n               to reproduce the extinction-correction factors applied to the\n               structure factors."],"_item.name":["_refine.ls_extinction_expression"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_extinction_expression"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["      Larson, A. C. (1970). \"Crystallographic Computing\", edited by\n       F. R. Ahmed. Eq. (22), p.292. Copenhagen: Munksgaard."]},"_refine.ls_extinction_method":{"_item_description.description":["              A description of the extinction-correction method applied.\n               This description should\n               include information about the correction method, either\n               'Becker-Coppens' or 'Zachariasen'.  The latter is sometimes\n               referred to as the 'Larson' method even though it employs\n               Zachariasen's formula.\n\n               The Becker-Coppens procedure is referred to as 'type 1' when\n               correcting secondary extinction dominated by the mosaic spread;\n               as 'type 2' when secondary extinction is dominated by particle\n               size and includes a primary extinction component; and as 'mixed'\n               when there is a mixture of types 1 and 2.\n\n               For the Becker-Coppens method, it is also necessary to set the\n               mosaic distribution as either 'Gaussian' or 'Lorentzian' and the\n               nature of the extinction as 'isotropic' or 'anisotropic'. Note\n               that if either the 'mixed' or 'anisotropic' corrections are\n               applied, the multiple coefficients cannot be contained in\n               *_extinction_coef and must be listed in _refine.details.\n\n               Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,\n                    129-147, 148-153.\n                    Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564.\n                    Larson, A. C. (1967). Acta Cryst. 23, 664-665."],"_item.name":["_refine.ls_extinction_method"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_extinction_method"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["B-C type 2 Gaussian isotropic"]},"_refine.ls_goodness_of_fit_all":{"_item_description.description":["              The least-squares goodness-of-fit parameter S for all data\n               after the final cycle of refinement. Ideally, account should be\n               taken of parameters restrained in the least-squares refinement.\n               See also the definition of _refine.ls_restrained_S_all.\n\n                   ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               S = ( ---------------------------- )\n                   (       N~ref~ - N~param~      )\n\n               Y~obs~   = the observed coefficients\n                          (see _refine.ls_structure_factor_coef)\n               Y~calc~  = the calculated coefficients\n                          (see _refine.ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/(e.s.d. squared)]\n\n               N~ref~   = the number of reflections used in the refinement\n               N~param~ = the number of refined parameters\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_goodness_of_fit_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_goodness_of_fit_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_goodness_of_fit_all_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_refine.ls_goodness_of_fit_all_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.ls_goodness_of_fit_all."],"_item.name":["_refine.ls_goodness_of_fit_all_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_goodness_of_fit_all"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_goodness_of_fit_obs":{"_item_description.description":["              The least-squares goodness-of-fit parameter S for reflection data\n               classified as 'observed' (see _reflns.observed_criterion) after\n               the final cycle of refinement. Ideally, account should be taken\n               of parameters restrained in the least-squares refinement.\n               See also the definition of _refine.ls_restrained_S_obs.\n\n                   ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               S = ( ---------------------------- )\n                   (       N~ref~ - N~param~      )\n\n               Y~obs~   = the observed coefficients\n                          (see _refine.ls_structure_factor_coef)\n               Y~calc~  = the calculated coefficients\n                          (see _refine.ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/(e.s.d. squared)]\n\n               N~ref~   = the number of reflections used in the refinement\n               N~param~ = the number of refined parameters\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_goodness_of_fit_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_goodness_of_fit_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_goodness_of_fit_obs_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_refine.ls_goodness_of_fit_obs_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.ls_goodness_of_fit_obs."],"_item.name":["_refine.ls_goodness_of_fit_obs_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_goodness_of_fit_obs"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_hydrogen_treatment":{"_item_description.description":["              Treatment of hydrogen atoms in the least-squares refinement."],"_item.name":["_refine.ls_hydrogen_treatment"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_hydrogen_treatment"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["refall","refxyz","refU","noref","constr","mixed","undef"],"_item_enumeration.detail":["refined all H-atom parameters","refined H-atom coordinates only","refined H-atom U's only","no refinement of H-atom parameters","H-atom parameters constrained","some constrained, some independent","H-atom parameters not defined"]},"_refine.ls_matrix_type":{"_item_description.description":["              Type of matrix used to accumulate the least-squares derivatives."],"_item.name":["_refine.ls_matrix_type"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_matrix_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["full","fullcycle","atomblock","userblock","diagonal","sparse"],"_item_enumeration.detail":["full","full with fixed elements per cycle","block diagonal per atom","user-defined blocks","diagonal elements only","selected elements only"]},"_refine.ls_number_constraints":{"_item_description.description":["              The number of constrained (non-refined or dependent) parameters\n               in the least-squares process. These may be due to symmetry or any\n               other constraint process (e.g. rigid-body refinement). See also\n               _atom_site.constraints and _atom_site.refinement_flags. A general\n               description of constraints may appear in _refine.details."],"_item.name":["_refine.ls_number_constraints"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_number_constraints"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_parameters":{"_item_description.description":["              The number of parameters refined in the least-squares process.\n               If possible, this number should include some contribution from\n               the restrained parameters. The restrained parameters are\n               distinct from the constrained parameters (where one or more\n               parameters are linearly dependent on the refined value of\n               another). Least-squares restraints often depend on geometry or\n               energy considerations and this makes their direct contribution\n               to this number, and to the goodness-of-fit calculation,\n               difficult to assess."],"_item.name":["_refine.ls_number_parameters"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_number_parameters"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_reflns_all":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low."],"_item.name":["_refine.ls_number_reflns_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_reflns_obs":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low\n               and the observation limit established by\n               _reflns.observed_criterion."],"_item.name":["_refine.ls_number_reflns_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_number_reflns"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_reflns_r_free":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low\n               and the observation limit established by\n               _reflns.observed_criterion, and that were used as the test\n               reflections (i.e. were excluded from the refinement) when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details."],"_item.name":["_refine.ls_number_reflns_R_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_reflns_r_work":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low\n               and the observation limit established by\n               _reflns.observed_criterion, and that were used as the working\n               reflections (i.e. were included in the refinement) when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details."],"_item.name":["_refine.ls_number_reflns_R_work"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_restraints":{"_item_description.description":["              The number of restrained parameters. These are parameters which\n               are not directly dependent on another refined parameter.\n               Restrained parameters often involve geometry or energy\n               dependencies.\n               See also _atom_site.constraints and _atom_site.refinement_flags.\n               A general description of refinement constraints may appear in\n               _refine.details."],"_item.name":["_refine.ls_number_restraints"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_number_restraints"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_percent_reflns_obs":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low\n               and the observation limit established by\n               _reflns.observed_criterion, expressed as a percentage of the\n               number of geometrically observable reflections that satisfy\n               the resolution limits."],"_item.name":["_refine.ls_percent_reflns_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine.ls_percent_reflns_r_free":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low\n               and the observation limit established by\n               _reflns.observed_criterion, and that were used as the test\n               reflections (i.e. were excluded from the refinement) when the\n               refinement included the calculation of a 'free' R factor,\n               expressed as a percentage of the number of geometrically\n               observable reflections that satisfy the resolution limits."],"_item.name":["_refine.ls_percent_reflns_R_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine.ls_r_factor_all":{"_item_description.description":["              Residual factor R for all reflections that satisfy the resolution\n               limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_factor_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_R_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_wR_factor_all"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_r_factor_obs":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion.\n\n               _refine.ls_R_factor_obs should not be confused with\n               _refine.ls_R_factor_R_work; the former reports the results of a\n               refinement in which all observed reflections were used, the\n               latter a refinement in which a subset of the observed\n               reflections were excluded from refinement for the calculation\n               of a 'free' R factor. However, it would be meaningful to quote\n               both values if a 'free' R factor were calculated for most of\n               the refinement, but all of the observed reflections were used\n               in the final rounds of refinement; such a protocol should be\n               explained in _refine.details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_factor_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_R_factor_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_wR_factor_obs"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_r_factor_r_free":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, and that were used as the test\n               reflections (i.e. were excluded from the refinement) when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_factor_R_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_wR_factor_R_free","_refine.ls_R_factor_R_free_error"],"_item_related.function_code":["alternate","associated_error"],"_item_type.code":["float"]},"_refine.ls_r_factor_r_free_error":{"_item_description.description":["              The estimated error in _refine.ls_R_factor_R_free.\n               The method used to estimate the error is described in the\n               item _refine.ls_R_factor_R_free_error_details."],"_item.name":["_refine.ls_R_factor_R_free_error"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_R_factor_R_free"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_r_factor_r_free_error_details":{"_item_description.description":["              Special aspects of the method used to estimated the error in\n               _refine.ls_R_factor_R_free."],"_item.name":["_refine.ls_R_factor_R_free_error_details"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_refine.ls_r_factor_r_work":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, and that were used as the working\n               reflections (i.e. were included in the refinement)  when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details.\n\n               _refine.ls_R_factor_obs should not be confused with\n               _refine.ls_R_factor_R_work; the former reports the results of a\n               refinement in which all observed reflections were used, the\n               latter a refinement in which a subset of the observed\n               reflections were excluded from refinement for the calculation\n               of a 'free' R factor. However, it would be meaningful to quote\n               both values if a 'free' R factor were calculated for most of\n               the refinement, but all of the observed reflections were used\n               in the final rounds of refinement; such a protocol should be\n               explained in _refine.details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_factor_R_work"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_wR_factor_R_work"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_r_fsqd_factor_obs":{"_item_description.description":["              Residual factor R(Fsqd) for reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, calculated on the squares of the\n               observed and calculated structure-factor amplitudes.\n\n                         sum|F~obs~^2^ - F~calc~^2^|\n               R(Fsqd) = ---------------------------\n                                sum|F~obs~^2^|\n\n               F~obs~^2^  = squares of the observed structure-factor amplitudes\n               F~calc~^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_Fsqd_factor_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_R_Fsqd_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_r_i_factor_obs":{"_item_description.description":["              Residual factor R(I) for reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, calculated on the estimated\n               reflection intensities.\n\n               This is most often calculated in Rietveld refinements against\n               powder data, where it is referred to as R~B~ or R~Bragg~.\n\n                      sum|I~obs~ - I~calc~|\n               R(I) = ---------------------\n                           sum|I~obs~|\n\n               I~obs~  = the net observed intensities\n               I~calc~ = the net calculated intensities\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_I_factor_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_R_I_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_redundancy_reflns_all":{"_item_description.description":["              The ratio of the total number of observations of the\n               reflections that satisfy the resolution limits established by\n               _refine.ls_d_res_high and _refine.ls_d_res_low to the number\n               of crystallographically unique reflections that satisfy the\n               same limits."],"_item.name":["_refine.ls_redundancy_reflns_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine.ls_redundancy_reflns_obs":{"_item_description.description":["              The ratio of the total number of observations of the\n               reflections that satisfy the resolution limits established by\n               _refine.ls_d_res_high and _refine.ls_d_res_low and the\n               observation limit established by _reflns.observed_criterion to\n               the number of crystallographically unique reflections that\n               satisfy the same limits."],"_item.name":["_refine.ls_redundancy_reflns_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine.ls_restrained_s_all":{"_item_description.description":["              The least-squares goodness-of-fit parameter S' for all\n               reflections after the final cycle of least-squares refinement.\n               This parameter explicitly includes the restraints applied\n               in the least-squares process. See also the definition of\n               _refine.ls_goodness_of_fit_all.\n\n                    (   sum   |w    |Y~obs~  - Y~calc~|^2^| )^1/2^\n                    ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )\n               S' = ( ------------------------------------- )\n                    (      N~ref~ + N~restr~ - N~param~     )\n\n               Y~obs~   = the observed coefficients\n                          (see _refine.ls_structure_factor_coef)\n               Y~calc~  = the calculated coefficients\n                          (see _refine.ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/(e.s.d. squared)]\n\n               P~calc~  = the calculated restraint values\n               P~targ~  = the target restraint values\n               w~r~     = the restraint weight\n\n               N~ref~   = the number of reflections used in the refinement\n                          (see _refine.ls_number_reflns_obs)\n               N~restr~ = the number of restraints\n                          (see _refine.ls_number_restraints)\n               N~param~ = the number of refined parameters\n                          (see _refine.ls_number_parameters)\n\n               sum  is taken over the specified reflections\n               sumr is taken over the restraints"],"_item.name":["_refine.ls_restrained_S_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_restrained_S_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_restrained_s_obs":{"_item_description.description":["              The least-squares goodness-of-fit parameter S' for reflection\n               data classified as observed (see _reflns.observed_criterion)\n               after the final cycle of least-squares refinement. This\n               parameter explicitly includes the restraints applied in\n               the least-squares process. See also the definition of\n               _refine.ls_goodness_of_fit_obs.\n\n                    (   sum   |w    |Y~obs~  - Y~calc~|^2^| )^1/2^\n                    ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )\n               S' = ( ------------------------------------- )\n                    (      N~ref~ + N~restr~ - N~param~     )\n\n               Y~obs~   = the observed coefficients\n                          (see _refine.ls_structure_factor_coef)\n               Y~calc~  = the calculated coefficients\n                          (see _refine.ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/(e.s.d. squared)]\n\n               P~calc~  = the calculated restraint values\n               P~targ~  = the target restraint values\n               w~r~     = the restraint weight\n\n               N~ref~   = the number of reflections used in the refinement\n                          (see _refine.ls_number_reflns_obs)\n               N~restr~ = the number of restraints\n                          (see _refine.ls_number_restraints)\n               N~param~ = the number of refined parameters\n                          (see _refine.ls_number_parameters)\n\n               sum  is taken over the specified reflections\n               sumr is taken over the restraints"],"_item.name":["_refine.ls_restrained_S_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_restrained_S_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_shift_over_esd_max":{"_item_description.description":["              The largest ratio of the final least-squares parameter shift\n               to the final standard uncertainty (estimated standard\n               deviation)."],"_item.name":["_refine.ls_shift_over_esd_max"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_shift/esd_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_shift_over_esd_mean":{"_item_description.description":["              The average ratio of the final least-squares parameter shift\n               to the final standard uncertainty (estimated standard\n               deviation)."],"_item.name":["_refine.ls_shift_over_esd_mean"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_shift/esd_mean"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_structure_factor_coef":{"_item_description.description":["              Structure-factor coefficient |F|, F^2^ or I used in the least-\n               squares refinement process."],"_item.name":["_refine.ls_structure_factor_coef"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_structure_factor_coef"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["F","Fsqd","Inet"],"_item_enumeration.detail":["structure-factor magnitude","structure factor squared","net intensity"]},"_refine.ls_weighting_details":{"_item_description.description":["              A description of special aspects of the weighting scheme used\n               in least-squares refinement. Used to describe the weighting\n               when the value of _refine.ls_weighting_scheme is specified\n               as 'calc'."],"_item.name":["_refine.ls_weighting_details"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_weighting_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Sigdel model of Konnert-Hendrickson:\n                                  Sigdel =\n                                  Afsig +  Bfsig*(sin(theta)/lambda-1/6)\n                                  Afsig = 22.0, Bfsig = 150.0\n                                    at the beginning of refinement.\n                                  Afsig = 16.0, Bfsig =  60.0\n                                    at the end of refinement."]},"_refine.ls_weighting_scheme":{"_item_description.description":["              The weighting scheme applied in the least-squares process. The\n               standard code may be followed by a description of the weight\n               (but see _refine.ls_weighting_details for a preferred approach)."],"_item.name":["_refine.ls_weighting_scheme"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_weighting_scheme"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["sigma","unit","calc"],"_item_enumeration.detail":["based on measured e.s.d.'s","unit or no weights applied","calculated weights applied"]},"_refine.ls_wr_factor_all":{"_item_description.description":["              Weighted residual factor wR for all reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_wR_factor_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_wR_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_R_factor_all"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_wr_factor_obs":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_wR_factor_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_wR_factor_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_R_factor_obs"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_wr_factor_r_free":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, and that were used as the test\n               reflections (i.e. were excluded from the refinement) when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_wR_factor_R_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_R_factor_R_free"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_wr_factor_r_work":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, and that were used as the working\n               reflections (i.e. were included in the refinement) when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_wR_factor_R_work"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_R_factor_R_work"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.occupancy_max":{"_item_description.description":["              The maximum value for occupancy found in the coordinate set."],"_item.name":["_refine.occupancy_max"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.occupancy_min":{"_item_description.description":["              The minimum value for occupancy found in the coordinate set."],"_item.name":["_refine.occupancy_min"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.overall_su_b":{"_item_description.description":["              The overall standard uncertainty (estimated standard deviation)\n               of the displacement parameters based on a maximum-likelihood\n               residual.\n\n               The overall standard uncertainty (sigma~B~)^2 gives an idea\n               of the uncertainty in the B values of averagely defined\n               atoms (atoms with B values equal to the average B value).\n\n                                             N_a\n    (sigma~B~)^2  = 8 ----------------------------------------------\n                      sum~i~ {[1/Sigma - (E_o)^2 (1-m^2)](SUM_AS)s^4}\n\n               SUM_AS         = (sigma_A)^2/Sigma^2\n               N_a            = number of atoms\n               Sigma          = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2]\n               E_o            = normalized structure factors\n               sigma_{E;exp}  = experimental uncertainties of normalized\n                                structure factors\n               sigma_A        = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N)\n                                estimated using maximum likelihood\n               Sigma_P        = sum_{atoms in model} f^2\n               Sigma_N        = sum_{atoms in crystal} f^2\n               f              = form factor of atoms\n               delta_x        = expected error\n               m              = figure of merit of phases of reflections\n                                included in the summation\n               s              = reciprocal-space vector\n               epsilon        = multiplicity of diffracting plane\n\n               summation is over all reflections included in refinement\n\n               Ref: (sigma_A estimation) \"Refinement of macromolecular\n                    structures by the maximum-likelihood method\",\n                    Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).\n                    Acta Cryst. D53, 240-255.\n\n                    (SU ML estimation) Murshudov, G. N. & Dodson,\n                    E. J. (1997). Simplified error estimation a la\n                    Cruickshank in macromolecular crystallography.\n                    CCP4 Newsletter on Protein Crystallography, No. 33,\n                    January 1997, pp. 31-39.\n                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html"],"_item.name":["_refine.overall_SU_B"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Overall_ESU_B"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.overall_su_ml":{"_item_description.description":["              The overall standard uncertainty (estimated standard deviation)\n               of the positional parameters based on a maximum likelihood\n               residual.\n\n               The overall standard uncertainty (sigma~X~)^2 gives an\n               idea of the uncertainty in the position of averagely\n               defined atoms (atoms with B values equal to average B value)\n\n                    3                         N_a\n    (sigma~X~)^2  = -----------------------------------------------------\n                    8 pi^2 sum~i~ {[1/Sigma - (E_o)^2 (1-m^2)](SUM_AS)s^2}\n\n               SUM_AS         = (sigma_A)^2/Sigma^2)\n               N_a            = number of atoms\n               Sigma          = (sigma_{E;exp})^2 + epsilon [1-{sigma_A)^2]\n               E_o            = normalized structure factors\n\n               sigma_{E;exp}  = experimental uncertainties of normalized\n                                structure factors\n               sigma_A        = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N)\n                                estimated using maximum likelihood\n               Sigma_P        = sum_{atoms in model} f^2\n               Sigma_N        = sum_{atoms in crystal} f^2\n               f              = form factor of atoms\n               delta_x        = expected error\n               m              = figure of merit of phases of reflections\n                                included in the summation\n               s              = reciprocal-space vector\n               epsilon        = multiplicity of the diffracting plane\n\n               summation is over all reflections included in refinement\n\n               Ref: (sigma_A estimation) \"Refinement of macromolecular\n                    structures by the maximum-likelihood method\",\n                    Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).\n                    Acta Cryst. D53, 240-255.\n\n                    (SU ML estimation) Murshudov, G. N. & Dodson,\n                    E. J. (1997). Simplified error estimation a la\n                    Cruickshank in macromolecular crystallography.\n                    CCP4 Newsletter on Protein Crystallography, No. 33,\n                    January 1997, pp. 31-39.\n                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html"],"_item.name":["_refine.overall_SU_ML"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Overall_ESU_ML"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.overall_su_r_cruickshank_dpi":{"_item_description.description":["              The overall standard uncertainty (estimated standard deviation)\n               of the displacement parameters based on the crystallographic\n               R value, expressed in a formalism known as the dispersion\n               precision indicator (DPI).\n\n               The overall standard uncertainty (sigma~B~) gives an idea\n               of the uncertainty in the B values of averagely defined\n               atoms (atoms with B values equal to the average B value).\n\n                                     N_a\n               (sigma_B)^2  = 0.65 --------- (R_value)^2 (D_min)^2 C^(-2/3)\n                                   (N_o-N_p)\n\n\n               N_a      = number of atoms\n               N_o      = number of reflections included in refinement\n               N_p      = number of refined parameters\n               R_value  = conventional crystallographic R value\n               D_min    = maximum resolution\n               C        = completeness of data\n\n               Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601.\n\n                    Murshudov, G. N. & Dodson,\n                    E. J. (1997). Simplified error estimation a la\n                    Cruickshank in macromolecular crystallography.\n                    CCP4 Newsletter on Protein Crystallography, No. 33,\n                    January 1997, pp. 31-39.\n                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html\n"],"_item.name":["_refine.overall_SU_R_Cruickshank_DPI"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Overall_ESU_R_Cruickshanks_DPI"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.overall_su_r_free":{"_item_description.description":["              The overall standard uncertainty (estimated standard deviation)\n               of the displacement parameters based on the free R value.\n\n               The overall standard uncertainty gives an idea of the\n               uncertainty in the B values of averagely defined atoms\n               (atoms with B values equal to the average B value).\n\n                                    N_a\n               (sigma_B)^2  = 0.65 ----- (R_free)^2 (D_min)^2 C^(-2/3)\n                                    N_o\n\n               N_a    = number of atoms\n               N_o    = number of reflections included in refinement\n               R_free = conventional free crystallographic R value calculated\n                        using reflections not included in refinement\n               D_min  = maximum resolution\n               C      = completeness of data\n\n               Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601.\n\n                    Murshudov, G. N. & Dodson,\n                    E. J. (1997). Simplified error estimation a la\n                    Cruickshank in macromolecular crystallography.\n                    CCP4 Newsletter on Protein Crystallography, No. 33,\n                    January 1997, pp. 31-39.\n                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html"],"_item.name":["_refine.overall_SU_R_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Overall_ESU_Rfree"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.overall_fom_free_r_set":{"_item_description.description":["              Average figure of merit of phases of reflections not included\n               in the refinement.\n\n               This value is derived from the likelihood function.\n\n               FOM           = I_1(X)/I_0(X)\n\n               I_0, I_1      = zero- and first-order modified Bessel functions\n                               of the first kind\n               X             = sigma_A |E_o| |E_c|/SIGMA\n               E_o, E_c      = normalized observed and calculated structure\n                               factors\n               sigma_A       = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N)\n                               estimated using maximum likelihood\n               Sigma_P       = sum_{atoms in model} f^2\n               Sigma_N       = sum_{atoms in crystal} f^2\n               f             = form factor of atoms\n               delta_x       = expected error\n               SIGMA         = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2]\n               sigma_{E;exp} = uncertainties of normalized observed\n                               structure factors\n               epsilon       = multiplicity of the diffracting plane\n\n               Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).\n                    Acta Cryst. D53, 240-255."],"_item.name":["_refine.overall_FOM_free_R_set"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_overall_FOM_free_Rset"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.overall_fom_work_r_set":{"_item_description.description":["              Average figure of merit of phases of reflections included in\n               the refinement.\n\n               This value is derived from the likelihood function\n\n               FOM           = I_1(X)/I_0(X)\n\n               I_0, I_1      = zero- and first-order modified Bessel functions\n                               of the first kind\n               X             = sigma_A |E_o| |E_c|/SIGMA\n               E_o, E_c      = normalized observed and calculated structure\n                               factors\n               sigma_A       = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N)\n                               estimated using maximum likelihood\n               Sigma_P       = sum_{atoms in model} f^2\n               Sigma_N       = sum_{atoms in crystal} f^2\n               f             = form factor of atoms\n               delta_x       = expected error\n               SIGMA         = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2]\n               sigma_{E;exp} = uncertainties of normalized observed\n                               structure factors\n               epsilon       = multiplicity of diffracting plane\n\n               Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).\n                    Acta Cryst. D53, 240-255."],"_item.name":["_refine.overall_FOM_work_R_set"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_overall_FOM_work_Rset"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.solvent_model_details":{"_item_description.description":["              Special aspects of the solvent model used during refinement."],"_item.name":["_refine.solvent_model_details"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_refine.solvent_model_param_bsol":{"_item_description.description":["              The value of the BSOL solvent-model parameter describing\n               the average isotropic displacement parameter of disordered\n               solvent atoms.\n\n               This is one of the two parameters (the other is\n               _refine.solvent_model_param_ksol) in Tronrud's method of\n               modelling the contribution of bulk solvent to the\n               scattering. The standard scale factor is modified according\n               to the expression\n\n                   k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)]\n\n               where k0 and B0 are the scale factors for the protein.\n\n               Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268."],"_item.name":["_refine.solvent_model_param_bsol"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine.solvent_model_param_ksol":{"_item_description.description":["              The value of the KSOL solvent-model parameter describing\n               the ratio of the electron density in the bulk solvent to the\n               electron density in the molecular solute.\n\n               This is one of the two parameters (the other is\n               _refine.solvent_model_param_bsol) in Tronrud's method of\n               modelling the contribution of bulk solvent to the\n               scattering. The standard scale factor is modified according\n               to the expression\n\n                   k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)]\n\n               where k0 and B0 are the scale factors for the protein.\n\n               Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268."],"_item.name":["_refine.solvent_model_param_ksol"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"refine_analyze":{"_category.description":["              Data items in the REFINE_ANALYZE category record details\n               about the refined structure that are often used to analyze the\n               refinement and assess its quality. A given computer program\n               may or may not produce values corresponding to these data\n               names."],"_category.id":["refine_analyze"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_analyze.entry_id"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _refine_analyze.entry_id\n    _refine_analyze.Luzzati_coordinate_error_obs\n    _refine_analyze.Luzzati_d_res_low_obs\n        5HVP 0.056  2.51"]},"_refine_analyze.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_refine_analyze.entry_id"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["yes"]},"_refine_analyze.luzzati_coordinate_error_free":{"_item_description.description":["              The estimated coordinate error obtained from the plot of\n               the R value versus sin(theta)/lambda for the reflections\n               treated as a test set during refinement.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_coordinate_error_free"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_coordinate_error_obs":{"_item_description.description":["              The estimated coordinate error obtained from the plot of\n               the R value versus sin(theta)/lambda for reflections classified\n               as observed.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_coordinate_error_obs"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_d_res_low_free":{"_item_description.description":["              The value of the low-resolution cutoff used in constructing the\n               Luzzati plot for reflections treated as a test set during\n               refinement.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_d_res_low_free"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_d_res_low_obs":{"_item_description.description":["              The value of the low-resolution cutoff used in\n               constructing the Luzzati plot for reflections classified as\n               observed.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_d_res_low_obs"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_sigma_a_free":{"_item_description.description":["              The value of sigma~a~ used in constructing the Luzzati plot for\n               the reflections treated as a test set during refinement.\n               Details of the estimation of sigma~a~ can be specified\n               in _refine_analyze.Luzzati_sigma_a_free_details.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_sigma_a_free"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_sigma_a_free_details":{"_item_description.description":["              Details of the estimation of sigma~a~ for the reflections\n               treated as a test set during refinement.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_sigma_a_free_details"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_refine_analyze.luzzati_sigma_a_obs":{"_item_description.description":["              The value of sigma~a~ used in constructing the Luzzati plot for\n               reflections classified as observed. Details of the\n               estimation of sigma~a~ can be specified in\n               _refine_analyze.Luzzati_sigma_a_obs_details.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_sigma_a_obs"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_sigma_a_obs_details":{"_item_description.description":["              Special aspects of the estimation of sigma~a~ for the\n               reflections classified as observed.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_sigma_a_obs_details"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_refine_analyze.number_disordered_residues":{"_item_description.description":["              The number of discretely disordered residues in the refined\n               model."],"_item.name":["_refine_analyze.number_disordered_residues"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_analyze.occupancy_sum_hydrogen":{"_item_description.description":["              The sum of the occupancies of the hydrogen atoms in the refined\n               model."],"_item.name":["_refine_analyze.occupancy_sum_hydrogen"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_analyze.occupancy_sum_non_hydrogen":{"_item_description.description":["              The sum of the occupancies of the non-hydrogen atoms in the\n                refined model."],"_item.name":["_refine_analyze.occupancy_sum_non_hydrogen"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_analyze.rg_d_res_high":{"_item_description.description":["              The value of the high-resolution cutoff in angstroms\n               used in the calculation of the Hamilton generalized\n               R factor (RG) stored in _refine_analyze.RG_work and\n               _refine_analyze.RG_free.\n\n               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510."],"_item.name":["_refine_analyze.RG_d_res_high"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_analyze.ebi_RG_d_res_high"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.rg_d_res_low":{"_item_description.description":["              The value of the low-resolution cutoff in angstroms\n               used in the calculation of the Hamilton generalized\n               R factor (RG) stored in _refine_analyze.RG_work and\n               _refine_analyze.RG_free.\n\n               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510."],"_item.name":["_refine_analyze.RG_d_res_low"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_analyze.ebi_RG_d_res_low"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.rg_free":{"_item_description.description":["              The Hamilton generalized R factor for all reflections that\n               satisfy the resolution limits established by\n               _refine_analyze.RG_d_res_high and\n               _refine_analyze.RG_d_res_low for the free R set of\n               reflections that were excluded from the refinement.\n\n             sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j)\n RG = Sqrt( ----------------------------------------------------------------- )\n                          sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j\n\n               where\n\n               |Fobs|  = the observed structure-factor amplitudes\n               |Fcalc| = the calculated structure-factor amplitudes\n               G       = the scale factor which puts |Fcalc| on the\n                         same scale as |Fobs|\n               w_{i,j} = the weight for the combination of the reflections\n                         i and j.\n\n               sum_i and sum_j are taken over the specified reflections\n\n               When the covariance of the amplitudes of reflection i and\n               reflection j is zero (i.e. the reflections are independent)\n               w{i,i} can be redefined as  w_i and the nested sums collapsed\n               into one sum.\n\n                           sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2\n               RG = Sqrt( ----------------------------------- )\n                                  sum_i w_i |Fobs|_i^2\n\n               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510."],"_item.name":["_refine_analyze.RG_free"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_analyze.ebi_RG_free"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_analyze.rg_work":{"_item_description.description":["              The Hamilton generalized R factor for all reflections\n               that satisfy the resolution limits established by\n               _refine_analyze.RG_d_res_high and\n               _refine_analyze.RG_d_res_low  and for those\n               reflections included in the working set when a free R set\n               of reflections is omitted from the refinement.\n\n             sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j)\n RG = Sqrt( ----------------------------------------------------------------- )\n                          sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j\n\n               where\n\n               |Fobs|  = the observed structure-factor amplitudes\n               |Fcalc| = the calculated structure-factor amplitudes\n               G       = the scale factor which puts |Fcalc| on the\n                         same scale as |Fobs|\n               w_{i,j} = the weight for the combination of the reflections\n                         i and j.\n\n               sum_i and sum_j are taken over the specified reflections\n\n               When the covariance of the amplitudes of reflection i and\n               reflection j is zero (i.e. the reflections are independent)\n               w{i,i} can be redefined as w_i and the nested sums collapsed\n               into one sum.\n\n                           sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2\n               RG = Sqrt( ----------------------------------- )\n                                  sum_i w_i |Fobs|_i^2\n\n               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510."],"_item.name":["_refine_analyze.RG_work"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_analyze.ebi_RG_work"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_analyze.rg_free_work_ratio":{"_item_description.description":["              The observed ratio of RGfree to RGwork. The expected RG ratio\n               is the value that should be achievable at the end of a structure\n               refinement when only random uncorrelated errors exist in the data\n               and the model provided that the observations are properly\n               weighted. When compared with the observed RG ratio it may\n               indicate that a structure has not reached convergence or a\n               model has been over-refined with no corresponding improvement\n               in the model.\n\n               In an unrestrained refinement, the ratio of RGfree to RGwork with\n               only random uncorrelated errors at convergence depends only\n               on the number of reflections and the number of parameters\n               according to\n\n                                 sqrt[(f + m) / (f - m) ]\n\n               where f = the number of included structure amplitudes and\n                         target distances, and\n                     m = the number of parameters being refined.\n\n               In the restrained case, RGfree is calculated from a random\n               selection of residuals including both structure amplitudes\n               and restraints.  When restraints are included in the refinement,\n               the RG ratio requires a term for the contribution to the\n               minimized residual at convergence, D~restr~, due to those\n               restraints:\n\n                        D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i]\n\n               where\n\n               r is the number of geometrical, displacement-parameter and\n                 other restraints\n               H is the (m,m) normal matrix given by A^t.W.A\n               W is the (n,n) symmetric weight matrix of the included\n                 observations\n               A is the least-squares design matrix of derivatives of\n                 order (n,m)\n               a_i is the ith row of A\n\n              Then the expected RGratio becomes\n\n                  sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ]\n\n              There is no data name for the expected value of RGfree/RGwork yet.\n\n               Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998).\n                    Acta Cryst. D54, 547-557.\n"],"_item.name":["_refine_analyze.RG_free_work_ratio"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_analyze.ebi_RG_work_free_ratio"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"refine_b_iso":{"_category.description":["              Data items in the REFINE_B_ISO category record details about\n               the treatment of isotropic B factors (displacement parameters)\n               during refinement."],"_category.id":["refine_B_iso"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_B_iso.class"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _refine_B_iso.class\n    _refine_B_iso.treatment\n     'protein'    isotropic\n     'solvent'    isotropic\n     'inhibitor'  isotropic"]},"_refine_b_iso.class":{"_item_description.description":["              A class of atoms treated similarly for isotropic B-factor\n               (displacement-parameter) refinement."],"_item.name":["_refine_B_iso.class"],"_item.category_id":["refine_B_iso"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["all","protein","solvent","sugar-phosphate backbone"]},"_refine_b_iso.details":{"_item_description.description":["              A description of special aspects of the isotropic B-factor\n               (displacement-parameter) refinement for the class of atoms\n               described in _refine_B_iso.class."],"_item.name":["_refine_B_iso.details"],"_item.category_id":["refine_B_iso"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The temperature factors of atoms in the side\n                                  chain of Arg 92 were held fixed due to\n                                  unstable behavior in refinement."]},"_refine_b_iso.treatment":{"_item_description.description":["              The treatment of isotropic B-factor (displacement-parameter)\n               refinement for a class of atoms defined in _refine_B_iso.class."],"_item.name":["_refine_B_iso.treatment"],"_item.category_id":["refine_B_iso"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["fixed","isotropic","anisotropic"]},"_refine_b_iso.value":{"_item_description.description":["              The value of the isotropic B factor (displacement parameter)\n               assigned to a class of atoms defined in _refine_B_iso.class.\n               Meaningful only for atoms with fixed isotropic B factors."],"_item.name":["_refine_B_iso.value"],"_item.category_id":["refine_B_iso"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"refine_funct_minimized":{"_category.description":["              Data items in the REFINE_FUNCT_MINIMIZED category record\n               details about the individual terms of the function minimized\n               during refinement."],"_category.id":["refine_funct_minimized"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_funct_minimized.type"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on RESTRAIN refinement for the CCP4 test data set\n                toxd."],"_category_examples.case":["\n    loop_\n    _refine_funct_minimized.type\n    _refine_funct_minimized.number_terms\n    _refine_funct_minimized.residual\n    'sum(W*Delta(Amplitude)^2'               3009      1621.3\n    'sum(W*Delta(Plane+Rigid)^2'               85       56.68\n    'sum(W*Delta(Distance)^2'                1219      163.59\n    'sum(W*Delta(U-tempfactors)^2'           1192      69.338"]},"_refine_funct_minimized.number_terms":{"_item_description.description":["              The number of observations in this term.  For example, if the\n               term is a residual of the X-ray intensities, this item would\n               contain the number of reflections used in the refinement."],"_item.name":["_refine_funct_minimized.number_terms"],"_item.category_id":["refine_funct_minimized"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refine_funct_minimized.NumTerms"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_funct_minimized.residual":{"_item_description.description":["              The residual for this term of the function that was minimized\n              during the refinement."],"_item.name":["_refine_funct_minimized.residual"],"_item.category_id":["refine_funct_minimized"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refine_funct_minimized.Residual"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_funct_minimized.type":{"_item_description.description":["              The type of the function being minimized."],"_item.name":["_refine_funct_minimized.type"],"_item.category_id":["refine_funct_minimized"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_ebi_refine_funct_minimized.type"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["line"]},"_refine_funct_minimized.weight":{"_item_description.description":["              The weight applied to this term of the function that was\n               minimized during the refinement."],"_item.name":["_refine_funct_minimized.weight"],"_item.category_id":["refine_funct_minimized"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refine_funct_minimized.weight"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"refine_hist":{"_category.description":["              Data items in the REFINE_HIST category record details about the\n               steps during the refinement of the structure.\n               These data items are not meant to be as thorough a description\n               of the refinement as is provided for the final model in other\n               categories; rather, these data items provide a mechanism for\n               sketching out the progress of the refinement, supported by a\n               small set of representative statistics."],"_category.id":["refine_hist"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_hist.cycle_id"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide [(POG)4 EKG (POG)5]3."],"_category_examples.case":["\n    _refine_hist.cycle_id                C134\n    _refine_hist.d_res_high              1.85\n    _refine_hist.d_res_low               20.0\n    _refine_hist.number_atoms_solvent     217\n    _refine_hist.number_atoms_total       808\n    _refine_hist.number_reflns_all       6174\n    _refine_hist.number_reflns_obs       4886\n    _refine_hist.number_reflns_R_free     476\n    _refine_hist.number_reflns_R_work    4410\n    _refine_hist.R_factor_all            .265\n    _refine_hist.R_factor_obs            .195\n    _refine_hist.R_factor_R_free         .274\n    _refine_hist.R_factor_R_work         .160\n    _refine_hist.details\n    ; Add majority of solvent molecules. B factors refined by\n      group. Continued to remove misplaced water molecules.\n    ;"]},"_refine_hist.cycle_id":{"_item_description.description":["              The value of _refine_hist.cycle_id must uniquely identify a\n               record in the REFINE_HIST list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_refine_hist.cycle_id"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_refine_hist.details":{"_item_description.description":["              A description of special aspects of this cycle of the refinement\n               process."],"_item.name":["_refine_hist.details"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Residues 13-17 fit and added to model;\n                                  substantial rebuilding of loop containing\n                                  residues 43-48; addition of first atoms to\n                                  solvent model; ten cycles of Prolsq\n                                  refinement."]},"_refine_hist.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data for this cycle of refinement. This is called\n               the highest resolution."],"_item.name":["_refine_hist.d_res_high"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_hist.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data for this cycle of refinement. This is\n               called the lowest resolution."],"_item.name":["_refine_hist.d_res_low"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_hist.number_atoms_solvent":{"_item_description.description":["              The number of solvent atoms that were included in the model at\n               this cycle of the refinement."],"_item.name":["_refine_hist.number_atoms_solvent"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.number_atoms_total":{"_item_description.description":["              The total number of atoms that were included in the model at\n               this cycle of the refinement."],"_item.name":["_refine_hist.number_atoms_total"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.number_reflns_all":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low."],"_item.name":["_refine_hist.number_reflns_all"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.number_reflns_obs":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation criterion\n               established by _reflns.observed_criterion."],"_item.name":["_refine_hist.number_reflns_obs"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.number_reflns_r_free":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the test reflections (i.e. were excluded from the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor. Details of how reflections were assigned to the\n               working and test sets are given in _reflns.R_free_details."],"_item.name":["_refine_hist.number_reflns_R_free"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.number_reflns_r_work":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the working reflections (i.e. were included in the\n               refinement) when the refinement included the calculation\n               of a 'free' R factor. Details of how reflections were\n               assigned to the working and test sets are given in\n               _reflns.R_free_details."],"_item.name":["_refine_hist.number_reflns_R_work"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.r_factor_all":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_hist.R_factor_all"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_hist.r_factor_obs":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation criterion\n               established by _reflns.observed_criterion.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_hist.R_factor_obs"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_hist.r_factor_r_free":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the test reflections (i.e. were excluded from the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor. Details of how reflections were assigned to the\n               working and test sets are given in _reflns.R_free_details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_hist.R_factor_R_free"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_hist.r_factor_r_work":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the working reflections (i.e. were included in the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor. Details of how reflections were assigned to the\n               working and test sets are given in _reflns.R_free_details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_hist.R_factor_R_work"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"refine_ls_restr":{"_category.description":["              Data items in the REFINE_LS_RESTR category record details about\n               the restraints applied to various classes of parameters during\n               the least-squares refinement."],"_category.id":["refine_ls_restr"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_ls_restr.type"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _refine_ls_restr.type\n    _refine_ls_restr.dev_ideal_target\n    _refine_ls_restr.dev_ideal\n    _refine_ls_restr.number\n    _refine_ls_restr.criterion\n    _refine_ls_restr.rejects\n     'bond_d'           0.020  0.018  1654  '> 2\\s'  22\n     'angle_d'          0.030  0.038  2246  '> 2\\s'  139\n     'planar_d'         0.040  0.043  498   '> 2\\s'  21\n     'planar'           0.020  0.015  270   '> 2\\s'  1\n     'chiral'           0.150  0.177  278   '> 2\\s'  2\n     'singtor_nbd'      0.500  0.216  582   '> 2\\s'  0\n     'multtor_nbd'      0.500  0.207  419   '> 2\\s'  0\n     'xyhbond_nbd'      0.500  0.245  149   '> 2\\s'  0\n     'planar_tor'       3.0    2.6    203   '> 2\\s'  9\n     'staggered_tor'    15.0   17.4   298   '> 2\\s'  31\n     'orthonormal_tor'  20.0   18.1   12    '> 2\\s'  1"]},"_refine_ls_restr.criterion":{"_item_description.description":["              A criterion used to define a parameter value that deviates\n               significantly from its ideal value in the model obtained by\n               restrained least-squares refinement."],"_item.name":["_refine_ls_restr.criterion"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["> 3\\s"]},"_refine_ls_restr.dev_ideal":{"_item_description.description":["              For the given parameter type, the root-mean-square deviation\n               between the ideal values used as restraints in the least-squares\n               refinement and the values obtained by refinement. For instance,\n               bond distances may deviate by 0.018 \\%A (r.m.s.) from ideal\n               values in the current model."],"_item.name":["_refine_ls_restr.dev_ideal"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_ls_restr.dev_ideal_target":{"_item_description.description":["              For the given parameter type, the target root-mean-square\n               deviation between the ideal values used as restraints in the\n               least-squares refinement and the values obtained by refinement."],"_item.name":["_refine_ls_restr.dev_ideal_target"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_ls_restr.number":{"_item_description.description":["              The number of parameters of this type subjected to restraint in\n               least-squares refinement."],"_item.name":["_refine_ls_restr.number"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_restr.rejects":{"_item_description.description":["              The number of parameters of this type that deviate from ideal\n               values by more than the amount defined in\n               _refine_ls_restr.criterion in the model obtained by restrained\n               least-squares refinement."],"_item.name":["_refine_ls_restr.rejects"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_restr.type":{"_item_description.description":["              The type of the parameter being restrained.\n               Explicit sets of data values are provided for the programs\n               PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with\n               RESTRAIN_). As computer programs change, these data values\n               are given as examples, not as an enumeration list. Computer\n               programs that convert a data block to a refinement table will\n               expect the exact form of the data values given here to be used."],"_item.name":["_refine_ls_restr.type","_refine_ls_restr_type.type"],"_item.category_id":["refine_ls_restr","refine_ls_restr_type"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_refine_ls_restr_type.type"],"_item_linked.parent_name":["_refine_ls_restr.type"],"_item_type.code":["line"],"_item_examples.case":["p_bond_d","p_angle_d","p_planar_d","p_xhbond_d","p_xhangle_d","p_hydrog_d","p_special_d","p_planar","p_chiral","p_singtor_nbd","p_multtor_nbd","p_xyhbond_nbd","p_xhyhbond_nbd","p_special_tor","p_planar_tor","p_staggered_tor","p_orthonormal_tor","p_mcbond_it","p_mcangle_it","p_scbond_it","p_scangle_it","p_xhbond_it","p_xhangle_it","p_special_it","RESTRAIN_Distances < 2.12","RESTRAIN_Distances 2.12 < D < 2.625","RESTRAIN_Distances > 2.625","RESTRAIN_Peptide Planes","RESTRAIN_Ring and other planes","RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4","RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6","RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0","RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2","RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4","RESTRAIN_rms diffs for Uiso atoms at dist >2.4"],"_item_examples.detail":["bond distance","bond angle expressed as a distance","planar 1,4 distance","X-H bond distance","X-H bond angle expressed as a distance","hydrogen distance","special distance","planes","chiral centres","single-torsion non-bonded contact","multiple-torsion non-bonded contact","possible (X...Y) hydrogen bond","possible (X-H...Y) hydrogen bond","special torsion angle","planar torsion angle","staggered torsion angle","orthonormal torsion angle","main-chain bond isotropic displacement parameter","main-chain angle isotropic displacement parameter","side-chain bond isotropic displacement parameter","side-chain angle isotropic displacement parameter","X-H bond isotropic displacement parameter","X-H angle isotropic displacement parameter","special isotropic displacement parameter","  The root-mean-square deviation\n   of the difference between the values calculated from the structures\n   used to compile the restraints dictionary parameters and the dictionary\n   values themselves in the distance range less than 2.12 Angstroms.","  The root-mean-square deviation\n   of the difference between the values calculated from the structures\n   used to compile the restraints dictionary parameters and the dictionary\n   values themselves in the distance range 2.12 - 2.625 Angstroms.","  The root-mean-square deviation\n   of the difference between the values calculated from the structures\n   used to compile the restraints dictionary parameters and the dictionary\n   values themselves in the distance range greater than 2.625 Angstroms.","  The root-mean-square deviation\n   of the difference between the values calculated from the structures\n   used to compile the restraints dictionary parameters and the dictionary\n   values themselves for peptide planes.","  The root-mean-square deviation\n   of the difference between the values calculated from the structures\n   used to compile the restraints dictionary parameters and the dictionary\n   values themselves for rings and planes other than peptide planes.",false,false,false,false,false,false]},"_refine_ls_restr.weight":{"_item_description.description":["              The weighting value applied to this type of restraint in\n               the least-squares refinement."],"_item.name":["_refine_ls_restr.weight"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"refine_ls_restr_ncs":{"_category.description":["              Data items in the REFINE_LS_RESTR_NCS category record details\n               about the restraints applied to atom positions in domains\n               related by noncrystallographic symmetry during least-squares\n               refinement, and also about the deviation of the restrained\n               atomic parameters at the end of the refinement.  It is\n               expected that these values will only be reported once for each\n               set of restrained domains."],"_category.id":["refine_ls_restr_ncs"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_ls_restr_ncs.dom_id"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide, HYP-."],"_category_examples.case":["\n    _refine_ls_restr_ncs.dom_id              d2\n    _refine_ls_restr_ncs.weight_position     300.0\n    _refine_ls_restr_ncs.weight_B_iso        2.0\n    _refine_ls_restr_ncs.rms_dev_position    0.09\n    _refine_ls_restr_ncs.rms_dev_B_iso       0.16\n    _refine_ls_restr_ncs.ncs_model_details\n    ;\n     NCS restraint for pseudo-twofold symmetry between domains\n     d1 and d2.  Position weight coefficient given in\n     Kcal/(mol \\%A^2^) and isotropic B weight coefficient given\n     in \\%A^2^.\n    ;"]},"_refine_ls_restr_ncs.dom_id":{"_item_description.description":["              This data item is a pointer to _struct_ncs_dom.id in the\n               STRUCT_NCS_DOM category."],"_item.name":["_refine_ls_restr_ncs.dom_id"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_refine_ls_restr_ncs.ncs_model_details":{"_item_description.description":["              Special aspects of the manner in which noncrystallographic\n               restraints were applied to atomic parameters in the domain\n               specified by _refine_ls_restr_ncs.dom_id and equivalent\n               atomic parameters in the domains against which it was restrained."],"_item.name":["_refine_ls_restr_ncs.ncs_model_details"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_refine_ls_restr_ncs.rms_dev_b_iso":{"_item_description.description":["              The root-mean-square deviation in equivalent isotropic\n               displacement parameters in the domain specified by\n               _refine_ls_restr_ncs.dom_id\n               and in the domains against which it was restrained."],"_item.name":["_refine_ls_restr_ncs.rms_dev_B_iso"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine_ls_restr_ncs.rms_dev_position":{"_item_description.description":["              The root-mean-square deviation in equivalent atom positions in\n               the domain specified by _refine_ls_restr_ncs.dom_id and in the\n               domains against which it was restrained."],"_item.name":["_refine_ls_restr_ncs.rms_dev_position"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_ls_restr_ncs.weight_b_iso":{"_item_description.description":["              The value of the weighting coefficient used in\n               noncrystallographic symmetry restraint of isotropic displacement\n               parameters in  the domain specified by\n               _refine_ls_restr_ncs.dom_id to equivalent isotropic\n               displacement parameters in the domains against\n               which it was restrained."],"_item.name":["_refine_ls_restr_ncs.weight_B_iso"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_ls_restr_ncs.weight_position":{"_item_description.description":["              The value of the weighting coefficient used in\n               noncrystallographic symmetry restraint of atom positions in the\n               domain specified by _refine_ls_restr_ncs.dom_id to equivalent\n               atom positions in the domains against which it was restrained."],"_item.name":["_refine_ls_restr_ncs.weight_position"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"refine_ls_restr_type":{"_category.description":["              Data items in the REFINE_LS_RESTR_TYPE category record details\n               about the restraint types used in the least-squares refinement."],"_category.id":["refine_ls_restr_type"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_ls_restr_type.type"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on RESTRAIN refinement for the CCP4 test data set\n                toxd."],"_category_examples.case":["\nloop_\n_refine_ls_restr.type\n_refine_ls_restr.number\n_refine_ls_restr.dev_ideal\n_refine_ls_restr.dev_ideal_target\n 'RESTRAIN_Distances < 2.12'              509     0.005 0.022\n 'RESTRAIN_Distances 2.12 < D < 2.625'    671     0.016 0.037\n 'RESTRAIN_Distances > 2.625'             39      0.034 0.043\n 'RESTRAIN_Peptide Planes'                59      0.002 0.010\n 'RESTRAIN_Ring and other planes'         26      0.014 0.010\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'\n                                             212     0.106     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'\n                                             288     0.101     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'\n                                             6       0.077     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'\n                                             10      0.114     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'\n                                             215     0.119     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'\n                                             461     0.106     .\n\nloop_\n_refine_ls_restr_type.type\n_refine_ls_restr_type.distance_cutoff_low\n_refine_ls_restr_type.distance_cutoff_high\n 'RESTRAIN_Distances < 2.12'                    .     2.12\n 'RESTRAIN_Distances 2.12 < D < 2.625'          2.12  2.625\n 'RESTRAIN_Distances > 2.625'                   2.625 .\n 'RESTRAIN_Peptide Planes'                      .     .\n 'RESTRAIN_Ring and other planes'               .     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'\n                                                   1.2   1.4\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'\n                                                   1.4   1.6\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'\n                                                   1.8   2.0\n 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'\n                                                   2.0   2.2\n 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'\n                                                   2.2   2.4\n 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'\n                                                   2.4   ."]},"_refine_ls_restr_type.distance_cutoff_high":{"_item_description.description":["              The upper limit in angstroms of the distance range applied to\n               the current restraint type."],"_item.name":["_refine_ls_restr_type.distance_cutoff_high"],"_item.category_id":["refine_ls_restr_type"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_ls_restr_type.distance_cutoff_low":{"_item_description.description":["              The lower limit in angstroms of the distance range applied to\n               the current restraint type."],"_item.name":["_refine_ls_restr_type.distance_cutoff_low"],"_item.category_id":["refine_ls_restr_type"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_ls_restr_type.type":{"_item_description.description":["              This data item is a pointer to _refine_ls_restr.type in the\n               REFINE_LS_RESTR category."],"_item.name":["_refine_ls_restr_type.type"],"_item.category_id":["refine_ls_restr_type"],"_item.mandatory_code":["yes"],"_item_type.code":["line"]},"refine_ls_shell":{"_category.description":["              Data items in the REFINE_LS_SHELL category record details about\n               the results of the least-squares refinement broken down into\n               shells of resolution."],"_category.id":["refine_ls_shell"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_ls_shell.d_res_low","_refine_ls_shell.d_res_high"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _refine_ls_shell.d_res_low\n    _refine_ls_shell.d_res_high\n    _refine_ls_shell.number_reflns_obs\n    _refine_ls_shell.R_factor_obs\n      8.00   4.51   1226   0.196\n      4.51   3.48   1679   0.146\n      3.48   2.94   2014   0.160\n      2.94   2.59   2147   0.182\n      2.59   2.34   2127   0.193\n      2.34   2.15   2061   0.203\n      2.15   2.00   1647   0.188"]},"_refine_ls_shell.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data in this shell. This is called\n               the highest resolution."],"_item.name":["_refine_ls_shell.d_res_high"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_ls_shell.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data in this shell. This is called the lowest\n               resolution."],"_item.name":["_refine_ls_shell.d_res_low"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_ls_shell.number_reflns_all":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low."],"_item.name":["_refine_ls_shell.number_reflns_all"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_shell.number_reflns_obs":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation criterion\n               established by _reflns.observed_criterion."],"_item.name":["_refine_ls_shell.number_reflns_obs"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_shell.number_reflns_r_free":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the test reflections (i.e. were excluded from the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor. Details of how reflections were assigned to the\n               working and test sets are given in _reflns.R_free_details."],"_item.name":["_refine_ls_shell.number_reflns_R_free"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_shell.number_reflns_r_work":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the working reflections (i.e. were included in the\n               refinement) when the refinement included the calculation of\n               a 'free' R factor. Details of how reflections were assigned\n               to the working and test sets are given in _reflns.R_free_details."],"_item.name":["_refine_ls_shell.number_reflns_R_work"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_shell.percent_reflns_obs":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation criterion\n               established by _reflns.observed_criterion, expressed as a\n               percentage of the number of geometrically observable\n               reflections that satisfy the resolution limits."],"_item.name":["_refine_ls_shell.percent_reflns_obs"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_ls_shell.percent_reflns_r_free":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the test reflections (i.e. were excluded from the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor, expressed as a percentage of the number of\n               geometrically observable reflections that satisfy the\n               reflection limits."],"_item.name":["_refine_ls_shell.percent_reflns_R_free"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_ls_shell.r_factor_all":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.R_factor_all"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.wR_factor_all"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.r_factor_obs":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation criterion\n               established by _reflns.observed_criterion.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.R_factor_obs"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.wR_factor_obs"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.r_factor_r_free":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were\n               used as the test reflections (i.e. were excluded from the\n               refinement) when the refinement included the calculation\n               of a 'free' R factor. Details of how reflections were assigned\n               to the working and test sets are given in _reflns.R_free_details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.R_factor_R_free"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.wR_factor_R_free","_refine_ls_shell.R_factor_R_free_error"],"_item_related.function_code":["alternate","associated_error"],"_item_type.code":["float"]},"_refine_ls_shell.r_factor_r_free_error":{"_item_description.description":["              The estimated error in _refine_ls_shell.R_factor_R_free.\n               The method used to estimate the error is described in the\n               item _refine.ls_R_factor_R_free_error_details."],"_item.name":["_refine_ls_shell.R_factor_R_free_error"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine_ls_shell.R_factor_R_free"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine_ls_shell.r_factor_r_work":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the working reflections (i.e. were included in the\n               refinement) when the refinement included the calculation of\n               a 'free' R factor. Details of how reflections were assigned\n               to the working and test sets are given in _reflns.R_free_details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.R_factor_R_work"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.wR_factor_R_work"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.redundancy_reflns_all":{"_item_description.description":["              The ratio of the total number of observations of the reflections\n               that satisfy the resolution limits established by\n               _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low\n               to the number of crystallographically unique reflections that\n               satisfy the same limits."],"_item.name":["_refine_ls_shell.redundancy_reflns_all"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_ls_shell.redundancy_reflns_obs":{"_item_description.description":["              The ratio of the total number of observations of the\n               reflections that satisfy the resolution limits established by\n               _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and\n               the observation criterion established by\n               _reflns.observed_criterion to the number of crystallographically\n               unique reflections that satisfy the same limits."],"_item.name":["_refine_ls_shell.redundancy_reflns_obs"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_ls_shell.wr_factor_all":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine_ls_shell.d_res_high\n               and _refine_ls_shell.d_res_low.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.wR_factor_all"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.R_factor_all"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.wr_factor_obs":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine_ls_shell.d_res_high\n               and _refine_ls_shell.d_res_low and the observation criterion\n               established by _reflns.observed_criterion.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.wR_factor_obs"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.R_factor_obs"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.wr_factor_r_free":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine_ls_shell.d_res_high\n               and _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the test reflections (i.e. were excluded from the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor. Details of how reflections were assigned to the\n               working and test sets are given in _reflns.R_free_details.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.wR_factor_R_free"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.R_factor_R_free"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.wr_factor_r_work":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine_ls_shell.d_res_high\n               and _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the working reflections (i.e. were included in the\n               refinement) when the refinement included the calculation of\n               a 'free' R factor. Details of how reflections were assigned\n               to the working and test sets are given in _reflns.R_free_details.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.wR_factor_R_work"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.R_factor_R_work"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"refine_occupancy":{"_category.description":["              Data items in the REFINE_OCCUPANCY category record details\n               about the treatment of atom occupancies during refinement."],"_category.id":["refine_occupancy"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_occupancy.class"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _refine_occupancy.class\n    _refine_occupancy.treatment\n    _refine_occupancy.value\n    _refine_occupancy.details\n     'protein'                  fix  1.00  .\n     'solvent'                  fix  1.00  .\n     'inhibitor orientation 1'  fix  0.65  .\n     'inhibitor orientation 2'  fix  0.35\n    ; The inhibitor binds to the enzyme in two alternative\n      conformations. The occupancy of each conformation was\n      adjusted so as to result in approximately equal mean\n      thermal factors for the atoms in each conformation.\n    ;"]},"_refine_occupancy.class":{"_item_description.description":["              The class of atoms treated similarly for occupancy refinement."],"_item.name":["_refine_occupancy.class"],"_item.category_id":["refine_occupancy"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["all","protein","solvent","sugar-phosphate backbone"]},"_refine_occupancy.details":{"_item_description.description":["              A description of special aspects of the occupancy refinement for\n               a class of atoms described in _refine_occupancy.class."],"_item.name":["_refine_occupancy.details"],"_item.category_id":["refine_occupancy"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The inhibitor binds to the enzyme in two\n                                  alternative conformations. The occupancy of\n                                  each conformation was adjusted so as to result\n                                  in approximately equal mean thermal factors\n                                  for the atoms in each conformation."]},"_refine_occupancy.treatment":{"_item_description.description":["              The treatment of occupancies for a class of atoms\n               described in _refine_occupancy.class."],"_item.name":["_refine_occupancy.treatment"],"_item.category_id":["refine_occupancy"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["fix","ref"],"_item_enumeration.detail":["fixed","refined"]},"_refine_occupancy.value":{"_item_description.description":["              The value of occupancy assigned to a class of atoms defined in\n               _refine_occupancy.class. Meaningful only for atoms with fixed\n               occupancy."],"_item.name":["_refine_occupancy.value"],"_item.category_id":["refine_occupancy"],"_item.mandatory_code":["no"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"],"_item_examples.case":["1.0","0.41"]},"refln":{"_category.description":["              Data items in the REFLN category record details about the\n               reflection data used to determine the ATOM_SITE data items.\n\n               The REFLN data items refer to individual reflections and must\n               be included in looped lists.\n\n               The REFLNS data items specify the parameters that apply to all\n               reflections. The REFLNS data items are not looped."],"_category.id":["refln"],"_category.mandatory_code":["no"],"_category_key.name":["_refln.index_h","_refln.index_k","_refln.index_l"],"_category_group.id":["inclusive_group","refln_group"],"_category_examples.detail":["\n    Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov\n                [Acta Cryst. (1993), C49, 1352-1354]."],"_category_examples.case":["\n    loop_\n    _refln.index_h\n    _refln.index_k\n    _refln.index_l\n    _refln.F_squared_calc\n    _refln.F_squared_meas\n    _refln.F_squared_sigma\n    _refln.status\n       2   0   0       85.57       58.90      1.45 o\n       3   0   0    15718.18    15631.06     30.40 o\n       4   0   0    55613.11    49840.09     61.86 o\n       5   0   0      246.85      241.86     10.02 o\n       6   0   0       82.16       69.97      1.93 o\n       7   0   0     1133.62      947.79     11.78 o\n       8   0   0     2558.04     2453.33     20.44 o\n       9   0   0      283.88      393.66      7.79 o\n      10   0   0      283.70      171.98      4.26 o"]},"_refln.a_calc":{"_item_description.description":["              The calculated value of structure-factor component A in\n               electrons.\n\n               A = |F|cos(phase)"],"_item.name":["_refln.A_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_A_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.A_calc_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.a_calc_au":{"_item_description.description":["              The calculated value of structure-factor component A in\n               arbitrary units.\n\n               A = |F|cos(phase)"],"_item.name":["_refln.A_calc_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.A_calc"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.a_meas":{"_item_description.description":["              The measured value of structure-factor component A in electrons.\n\n               A = |F|cos(phase)"],"_item.name":["_refln.A_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_A_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.A_meas_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.a_meas_au":{"_item_description.description":["              The measured value of structure-factor component A in\n               arbitrary units.\n\n               A = |F|cos(phase)"],"_item.name":["_refln.A_meas_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.A_meas"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.b_calc":{"_item_description.description":["              The calculated value of structure-factor component B in\n               electrons.\n\n               B = |F|sin(phase)"],"_item.name":["_refln.B_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_B_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.B_calc_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.b_calc_au":{"_item_description.description":["              The calculated value of structure-factor component B in\n               arbitrary units.\n\n               B = |F|sin(phase)"],"_item.name":["_refln.B_calc_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.B_calc"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.b_meas":{"_item_description.description":["              The measured value of structure-factor component B in electrons.\n\n               B = |F|sin(phase)"],"_item.name":["_refln.B_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_B_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.B_meas_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.b_meas_au":{"_item_description.description":["              The measured value of structure-factor component B in\n               arbitrary units.\n\n               B = |F|sin(phase)"],"_item.name":["_refln.B_meas_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.B_meas"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.crystal_id":{"_item_description.description":["              This data item is a pointer to _exptl_crystal.id in the\n               EXPTL_CRYSTAL category."],"_item.name":["_refln.crystal_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_crystal_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_refln.f_calc":{"_item_description.description":["              The calculated value of the structure factor in electrons."],"_item.name":["_refln.F_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.F_calc_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.f_calc_au":{"_item_description.description":["              The calculated value of the structure factor in arbitrary\n               units."],"_item.name":["_refln.F_calc_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.F_calc"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.f_meas":{"_item_description.description":["              The measured value of the structure factor in electrons."],"_item.name":["_refln.F_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.F_meas_sigma","_refln.F_meas_au"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons"]},"_refln.f_meas_au":{"_item_description.description":["              The measured value of the structure factor in arbitrary units."],"_item.name":["_refln.F_meas_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.F_meas_sigma_au","_refln.F_meas"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["arbitrary"]},"_refln.f_meas_sigma":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               _refln.F_meas in electrons."],"_item.name":["_refln.F_meas_sigma"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_sigma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.F_meas","_refln.F_meas_sigma_au"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.f_meas_sigma_au":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               _refln.F_meas_au in arbitrary units."],"_item.name":["_refln.F_meas_sigma_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.F_meas_au","_refln.F_meas_sigma"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.f_squared_calc":{"_item_description.description":["              The calculated value of the squared structure factor in\n               electrons squared."],"_item.name":["_refln.F_squared_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_squared_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["electrons_squared"]},"_refln.f_squared_meas":{"_item_description.description":["              The measured value of the squared structure factor in electrons\n               squared."],"_item.name":["_refln.F_squared_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_squared_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["electrons_squared"]},"_refln.f_squared_sigma":{"_item_description.description":["              The standard uncertainty (derived from measurement) of the\n               squared structure factor in electrons squared."],"_item.name":["_refln.F_squared_sigma"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_squared_sigma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["electrons_squared"]},"_refln.fom":{"_item_description.description":["              The figure of merit m for this reflection.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               int is taken over the range alpha = 0 to 2 pi."],"_item.name":["_refln.fom"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refln.index_h":{"_item_description.description":["              Miller index h of the reflection. The values of the Miller\n               indices in the REFLN category must correspond to the cell\n               defined by cell lengths and cell angles in the CELL category."],"_item.name":["_refln.index_h"],"_item.category_id":["refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_refln.index_k","_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln.index_k":{"_item_description.description":["              Miller index k of the reflection. The values of the Miller\n               indices in the REFLN category must correspond to the cell\n               defined by cell lengths and cell angles in the CELL category."],"_item.name":["_refln.index_k"],"_item.category_id":["refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_refln.index_h","_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln.index_l":{"_item_description.description":["              Miller index l of the reflection. The values of the Miller\n               indices in the REFLN category must correspond to the cell\n               defined by cell lengths and cell angles in the CELL category."],"_item.name":["_refln.index_l"],"_item.category_id":["refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_refln.index_h","_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln.intensity_calc":{"_item_description.description":["              The calculated value of the intensity in the same units as\n               _refln.intensity_meas."],"_item.name":["_refln.intensity_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_intensity_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_refln.intensity_meas":{"_item_description.description":["              The measured value of the intensity."],"_item.name":["_refln.intensity_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_intensity_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_refln.intensity_sigma":{"_item_description.description":["              The standard uncertainty (derived from measurement) of the\n               intensity in the same units as _refln.intensity_meas."],"_item.name":["_refln.intensity_sigma"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_intensity_sigma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_refln.status":{"_item_description.description":["              Classification of a reflection so as to indicate its status with\n               respect to inclusion in the refinement and the calculation of\n               R factors."],"_item.name":["_refln.status"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_observed_status"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["o","<","-","x","h","l","f"],"_item_enumeration.detail":["                                     satisfies _refine.ls_d_res_high,\n                                      satisfies _refine.ls_d_res_low,\n                                      observed by _reflns.observed_criterion,\n                                      not flagged as systematically absent,\n                                      not flagged as unreliable","                                     satisfies _refine.ls_d_res_high,\n                                      satisfies _refine.ls_d_res_low,\n                                      unobserved by _reflns.observed_criterion,\n                                      not flagged as systematically absent,\n                                      not flagged as unreliable","systematically absent reflection","unreliable measurement -- not used","does not satisfy _refine.ls_d_res_high","does not satisfy _refine.ls_d_res_low","                                     satisfies _refine.ls_d_res_high,\n                                      satisfies _refine.ls_d_res_low,\n                                      observed by _reflns.observed_criterion,\n                                      not flagged as systematically absent,\n                                      not flagged as unreliable,\n                                      excluded from refinement so as to be\n                                      included in the calculation of a 'free' R\n                                      factor"]},"_refln.phase_calc":{"_item_description.description":["              The calculated structure-factor phase in degrees."],"_item.name":["_refln.phase_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_phase_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_refln.phase_meas":{"_item_description.description":["              The measured structure-factor phase in degrees."],"_item.name":["_refln.phase_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_phase_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_refln.refinement_status":{"_item_description.description":["              Status of a reflection in the structure-refinement process."],"_item.name":["_refln.refinement_status"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_refinement_status"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["incl"],"_item_type.code":["ucode"],"_item_enumeration.value":["incl","excl","extn"],"_item_enumeration.detail":["included in ls process","excluded from ls process","excluded due to extinction"]},"_refln.scale_group_code":{"_item_description.description":["              This data item is a pointer to _reflns_scale.group_code in the\n               REFLNS_SCALE category."],"_item.name":["_refln.scale_group_code"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_scale_group_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_refln.sint_over_lambda":{"_item_description.description":["              The (sin theta)/lambda value in reciprocal angstroms for this\n               reflection."],"_item.name":["_refln.sint_over_lambda"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_sint/lambda"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["reciprocal_angstroms"]},"_refln.symmetry_epsilon":{"_item_description.description":["              The symmetry reinforcement factor corresponding to the number of\n               times the reflection indices are generated identically from the\n               space-group symmetry operations."],"_item.name":["_refln.symmetry_epsilon"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_symmetry_epsilon"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["48","48","1"],"_item_range.minimum":["48","1","1"],"_item_type.code":["int"]},"_refln.symmetry_multiplicity":{"_item_description.description":["              The number of symmetry-equivalent reflections. The equivalent\n               reflections have the same structure-factor magnitudes because\n               of the space-group symmetry and the Friedel relationship."],"_item.name":["_refln.symmetry_multiplicity"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_symmetry_multiplicity"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["48","48","1"],"_item_range.minimum":["48","1","1"],"_item_type.code":["int"]},"_refln.wavelength":{"_item_description.description":["              The mean wavelength in angstroms of radiation used to measure\n               this reflection. This is an important parameter for data\n               collected using energy-dispersive detectors or the Laue\n               method."],"_item.name":["_refln.wavelength"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_wavelength"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refln.wavelength_id":{"_item_description.description":["              This data item is a pointer to _diffrn_radiation.wavelength_id in\n               the DIFFRN_RADIATION category."],"_item.name":["_refln.wavelength_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_wavelength_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"refln_sys_abs":{"_category.description":["              Data items in the REFLN_SYS_ABS category record details about\n               the reflection data that should be systematically absent,\n               given the designated space group."],"_category.id":["refln_sys_abs"],"_category.mandatory_code":["no"],"_category_key.name":["_refln_sys_abs.index_h","_refln_sys_abs.index_k","_refln_sys_abs.index_l"],"_category_group.id":["inclusive_group","refln_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    loop_\n    _refln_sys_abs.index_h\n    _refln_sys_abs.index_k\n    _refln_sys_abs.index_l\n    _refln_sys_abs.I\n    _refln_sys_abs.sigmaI\n    _refln_sys_abs.I_over_sigmaI\n     0  3  0   28.32  22.95  1.23\n     0  5  0   14.11  16.38  0.86\n     0  7  0  114.81  20.22  5.67\n     0  9  0   32.99  24.51  1.35"]},"_refln_sys_abs.i":{"_item_description.description":["              The measured value of the intensity in arbitrary units."],"_item.name":["_refln_sys_abs.I"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.I"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_refln_sys_abs.sigmaI"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["arbitrary"]},"_refln_sys_abs.i_over_sigmai":{"_item_description.description":["              The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI.  Used\n               to evaluate whether a reflection that should be systematically\n               absent according to the designated space group is in fact\n               absent."],"_item.name":["_refln_sys_abs.I_over_sigmaI"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.I_over_sigma"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refln_sys_abs.index_h":{"_item_description.description":["              Miller index h of the reflection. The values of the Miller\n               indices in the REFLN_SYS_ABS category must correspond to\n               the cell defined by cell lengths and cell angles in the CELL\n               category."],"_item.name":["_refln_sys_abs.index_h"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.h"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_dependent.dependent_name":["_refln_sys_abs.index_k","_refln_sys_abs.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln_sys_abs.index_k":{"_item_description.description":["              Miller index k of the reflection. The values of the Miller\n               indices in the REFLN_SYS_ABS category must correspond to the\n               cell defined by cell lengths and cell angles in the CELL\n               category."],"_item.name":["_refln_sys_abs.index_k"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.k"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_dependent.dependent_name":["_refln_sys_abs.index_h","_refln_sys_abs.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln_sys_abs.index_l":{"_item_description.description":["              Miller index l of the reflection. The values of the Miller\n               indices in the REFLN_SYS_ABS category must correspond to the\n               cell defined by cell lengths and cell angles in the CELL\n               category."],"_item.name":["_refln_sys_abs.index_l"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.l"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_dependent.dependent_name":["_refln_sys_abs.index_h","_refln_sys_abs.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln_sys_abs.sigmai":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               _refln_sys_abs.I in arbitrary units."],"_item.name":["_refln_sys_abs.sigmaI"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.sigmaI"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_refln_sys_abs.I"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"reflns":{"_category.description":["              Data items in the REFLNS category record details about the\n               reflection data used to determine the ATOM_SITE data items.\n\n               The REFLN data items refer to individual reflections and must\n               be included in looped lists.\n\n               The REFLNS data items specify the parameters that apply to all\n               reflections. The REFLNS data items are not looped."],"_category.id":["reflns"],"_category.mandatory_code":["no"],"_category_key.name":["_reflns.entry_id"],"_category_group.id":["inclusive_group","refln_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                 [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _reflns.entry_id                       '5HVP'\n    _reflns.data_reduction_method\n    ; Xengen program scalei. Anomalous pairs were merged. Scaling\n      proceeded in several passes, beginning with 1-parameter\n      fit and ending with 3-parameter fit.\n    ;\n    _reflns.data_reduction_details\n    ; Merging and scaling based on only those reflections\n      with I > \\s(I).\n    ;\n\n    _reflns.d_resolution_high              2.00\n    _reflns.d_resolution_low               8.00\n\n    _reflns.limit_h_max                    22\n    _reflns.limit_h_min                    0\n    _reflns.limit_k_max                    46\n    _reflns.limit_k_min                    0\n    _reflns.limit_l_max                    57\n    _reflns.limit_l_min                    0\n\n    _reflns.number_obs                     7228\n    _reflns.observed_criterion             '> 1 \\s(I)'\n    _reflns.details                        none","\n    _reflns.limit_h_min                0\n    _reflns.limit_h_max                6\n    _reflns.limit_k_min                0\n    _reflns.limit_k_max                17\n    _reflns.limit_l_min                0\n    _reflns.limit_l_max                22\n    _reflns.number_all                 1592\n    _reflns.number_obs                 1408\n    _reflns.observed_criterion         F_>_6.0_\\s(F)\n    _reflns.d_resolution_high          0.8733\n    _reflns.d_resolution_low           11.9202"]},"_reflns.b_iso_wilson_estimate":{"_item_description.description":["              The value of the overall isotropic displacement parameter\n               estimated from the slope of the Wilson plot."],"_item.name":["_reflns.B_iso_Wilson_estimate"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_reflns.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_reflns.entry_id"],"_item.mandatory_code":["yes"]},"_reflns.data_reduction_details":{"_item_description.description":["              A description of special aspects of the data-reduction\n               procedures."],"_item.name":["_reflns.data_reduction_details"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Merging and scaling based on only those\n                                  reflections with I > sig(I)."]},"_reflns.data_reduction_method":{"_item_description.description":["              The method used for data reduction.\n\n               Note that this is not the computer program used, which is\n               described in the SOFTWARE category, but the method\n               itself.\n\n               This data item should be used to describe significant\n               methodological options used within the data-reduction programs."],"_item.name":["_reflns.data_reduction_method"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Profile fitting by method of Kabsch (1987).\n                                  Scaling used spherical harmonic coefficients."]},"_reflns.d_resolution_high":{"_item_description.description":["              The smallest value for the interplanar spacings for\n               the reflection data. This is called the highest resolution."],"_item.name":["_reflns.d_resolution_high"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_d_resolution_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_reflns.d_resolution_low":{"_item_description.description":["              The largest value for the interplanar spacings for the\n               reflection data. This is called the lowest resolution."],"_item.name":["_reflns.d_resolution_low"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_d_resolution_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_reflns.details":{"_item_description.description":["              A description of reflection data not covered by other data\n               names. This should include details of the Friedel pairs."],"_item.name":["_reflns.details"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_reflns.limit_h_max":{"_item_description.description":["              Maximum value of the Miller index h for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_h_max."],"_item.name":["_reflns.limit_h_max"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_h_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.limit_h_min":{"_item_description.description":["              Minimum value of the Miller index h for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_h_min."],"_item.name":["_reflns.limit_h_min"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_h_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.limit_k_max":{"_item_description.description":["              Maximum value of the Miller index k for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_k_max."],"_item.name":["_reflns.limit_k_max"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_k_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.limit_k_min":{"_item_description.description":["              Minimum value of the Miller index k for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_k_min."],"_item.name":["_reflns.limit_k_min"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_k_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.limit_l_max":{"_item_description.description":["              Maximum value of the Miller index l for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_l_max."],"_item.name":["_reflns.limit_l_max"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_l_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.limit_l_min":{"_item_description.description":["              Minimum value of the Miller index l for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_l_min."],"_item.name":["_reflns.limit_l_min"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_l_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.number_all":{"_item_description.description":["              The total number of reflections in the REFLN list (not the\n               DIFFRN_REFLN list). This number may contain Friedel-equivalent\n               reflections according to the nature of the structure and the\n               procedures used. The item _reflns.details describes the\n               reflection data."],"_item.name":["_reflns.number_all"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_number_total"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_reflns.number_obs":{"_item_description.description":["              The number of reflections in the REFLN list (not the DIFFRN_REFLN\n               list) classified as observed (see _reflns.observed_criterion).\n               This number may contain Friedel-equivalent reflections according\n               to the nature of the structure and the procedures used."],"_item.name":["_reflns.number_obs"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_number_observed"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_reflns.observed_criterion":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'. This\n               criterion is usually expressed in terms of a sigma(I) or\n               sigma(F) threshold."],"_item.name":["_reflns.observed_criterion"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_observed_criterion"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_reflns.observed_criterion_sigma_F","_reflns.observed_criterion_sigma_I","_reflns.observed_criterion_I_min","_reflns.observed_criterion_I_max","_reflns.observed_criterion_F_min","_reflns.observed_criterion_F_max"],"_item_related.function_code":["alternate","alternate","alternate","alternate","alternate","alternate"],"_item_type.code":["text"],"_item_examples.case":[">2sigma(I)"]},"_reflns.observed_criterion_f_max":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as an upper limit for the value of F."],"_item.name":["_reflns.observed_criterion_F_max"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_I_max"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.observed_criterion_f_min":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as a lower limit for the value of F."],"_item.name":["_reflns.observed_criterion_F_min"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_I_min"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.observed_criterion_i_max":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as an upper limit for the value of I."],"_item.name":["_reflns.observed_criterion_I_max"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_F_max"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.observed_criterion_i_min":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as a lower limit for the value of I."],"_item.name":["_reflns.observed_criterion_I_min"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_F_min"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.observed_criterion_sigma_f":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as a multiple of the value of sigma(F)."],"_item.name":["_reflns.observed_criterion_sigma_F"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_sigma_I"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.observed_criterion_sigma_i":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as a multiple of the value of sigma(I)."],"_item.name":["_reflns.observed_criterion_sigma_I"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_sigma_F"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.percent_possible_obs":{"_item_description.description":["              The percentage of geometrically possible reflections represented\n               by reflections that satisfy the resolution limits established\n               by _reflns.d_resolution_high and _reflns.d_resolution_low and\n               the observation limit established by\n               _reflns.observed_criterion."],"_item.name":["_reflns.percent_possible_obs"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns.r_free_details":{"_item_description.description":["              A description of the method by which a subset of reflections was\n               selected for exclusion from refinement so as to be used in the\n               calculation of a 'free' R factor."],"_item.name":["_reflns.R_free_details"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The data set was sorted with l varying most\n                                  rapidly and h varying least rapidly. Every\n                                  10th reflection in this sorted list was\n                                  excluded from refinement and included in the\n                                  calculation of a 'free' R factor."]},"_reflns.rmerge_f_all":{"_item_description.description":["              Residual factor Rmerge for all reflections that satisfy the\n               resolution limits established by _reflns.d_resolution_high\n               and _reflns.d_resolution_low.\n\n                           sum~i~(sum~j~|F~j~ - <F>|)\n               Rmerge(F) = --------------------------\n                                sum~i~(sum~j~<F>)\n\n               F~j~ = the amplitude of the jth observation of reflection i\n               <F>  = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection"],"_item.name":["_reflns.Rmerge_F_all"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns.rmerge_f_obs":{"_item_description.description":["              Residual factor Rmerge for reflections that satisfy the\n               resolution limits established by _reflns.d_resolution_high\n               and _reflns.d_resolution_low and the observation limit\n               established by _reflns.observed_criterion.\n\n                           sum~i~(sum~j~|F~j~ - <F>|)\n               Rmerge(F) = --------------------------\n                                sum~i~(sum~j~<F>)\n\n               F~j~ = the amplitude of the jth observation of reflection i\n               <F>  = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection"],"_item.name":["_reflns.Rmerge_F_obs"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"reflns_scale":{"_category.description":["              Data items in the REFLNS_SCALE category record details about\n               the structure-factor scales. They are referenced from within\n               the REFLN list through _refln.scale_group_code."],"_category.id":["reflns_scale"],"_category.mandatory_code":["no"],"_category_key.name":["_reflns_scale.group_code"],"_category_group.id":["inclusive_group","refln_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide [(POG)4 EKG (POG)5]3."],"_category_examples.case":["\n    _reflns_scale.group_code     SG1\n    _reflns_scale.meas_F         4.0"]},"_reflns_scale.group_code":{"_item_description.description":["              The code identifying a scale _reflns_scale.meas_F,\n               _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity.\n               These are linked to the REFLN list by the\n               _refln.scale_group_code. These codes\n               need not correspond to those in the DIFFRN_SCALE list."],"_item.name":["_reflns_scale.group_code","_refln.scale_group_code"],"_item.category_id":["reflns_scale","refln"],"_item.mandatory_code":["yes","yes"],"_item_aliases.alias_name":["_reflns_scale_group_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_refln.scale_group_code"],"_item_linked.parent_name":["_reflns_scale.group_code"],"_item_type.code":["line"],"_item_examples.case":["1","2","c1","c2"]},"_reflns_scale.meas_f":{"_item_description.description":["              A scale associated with _reflns_scale.group_code."],"_item.name":["_reflns_scale.meas_F"],"_item.category_id":["reflns_scale"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_scale_meas_F"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_scale.meas_f_squared":{"_item_description.description":["              A scale associated with _reflns_scale.group_code."],"_item.name":["_reflns_scale.meas_F_squared"],"_item.category_id":["reflns_scale"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_scale_meas_F_squared"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_scale.meas_intensity":{"_item_description.description":["              A scale associated with _reflns_scale.group_code."],"_item.name":["_reflns_scale.meas_intensity"],"_item.category_id":["reflns_scale"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_scale_meas_intensity"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"reflns_shell":{"_category.description":["              Data items in the REFLNS_SHELL category record details about\n               the reflection data used to determine the ATOM_SITE data items\n               broken down into shells of resolution."],"_category.id":["reflns_shell"],"_category.mandatory_code":["no"],"_category_key.name":["_reflns_shell.d_res_high","_reflns_shell.d_res_low"],"_category_group.id":["inclusive_group","refln_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _reflns_shell.d_res_high\n    _reflns_shell.d_res_low\n    _reflns_shell.meanI_over_sigI_obs\n    _reflns_shell.number_measured_obs\n    _reflns_shell.number_unique_obs\n    _reflns_shell.percent_possible_obs\n    _reflns_shell.Rmerge_F_obs\n      31.38  3.82  69.8  9024  2540  96.8   1.98\n       3.82  3.03  26.1  7413  2364  95.1   3.85\n       3.03  2.65  10.5  5640  2123  86.2   6.37\n       2.65  2.41   6.4  4322  1882  76.8   8.01\n       2.41  2.23   4.3  3247  1714  70.4   9.86\n       2.23  2.10   3.1  1140   812  33.3  13.99"]},"_reflns_shell.d_res_high":{"_item_description.description":["              The smallest value in angstroms for the interplanar spacings\n               for the reflections in this shell. This is called the highest\n               resolution."],"_item.name":["_reflns_shell.d_res_high"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_reflns_shell_d_res_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_reflns_shell.d_res_low":{"_item_description.description":["              The highest value in angstroms for the interplanar spacings\n               for the reflections in this shell. This is called the lowest\n               resolution."],"_item.name":["_reflns_shell.d_res_low"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_reflns_shell_d_res_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_reflns_shell.meani_over_sigi_all":{"_item_description.description":["              The ratio of the mean of the intensities of all reflections\n               in this shell to the mean of the standard uncertainties of the\n               intensities of all reflections in this shell."],"_item.name":["_reflns_shell.meanI_over_sigI_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_meanI_over_sigI_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_reflns_shell.meani_over_sigi_obs":{"_item_description.description":["              The ratio of the mean of the intensities of the reflections\n               classified as 'observed' (see _reflns.observed_criterion) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the 'observed' reflections in this\n               shell."],"_item.name":["_reflns_shell.meanI_over_sigI_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_meanI_over_sigI_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_reflns_shell.number_measured_all":{"_item_description.description":["              The total number of reflections measured for this\n               shell."],"_item.name":["_reflns_shell.number_measured_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_number_measured_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns_shell.number_measured_obs":{"_item_description.description":["              The number of reflections classified as 'observed'\n               (see _reflns.observed_criterion) for this\n               shell."],"_item.name":["_reflns_shell.number_measured_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_number_measured_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns_shell.number_possible":{"_item_description.description":["              The number of unique reflections it is possible to measure in\n               this shell."],"_item.name":["_reflns_shell.number_possible"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_number_possible"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_reflns_shell.number_unique_all":{"_item_description.description":["              The total number of measured reflections which are symmetry-\n               unique after merging for this shell."],"_item.name":["_reflns_shell.number_unique_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_number_unique_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns_shell.number_unique_obs":{"_item_description.description":["              The total number of measured reflections classified as 'observed'\n               (see _reflns.observed_criterion) which are symmetry-unique\n               after merging for this shell."],"_item.name":["_reflns_shell.number_unique_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_number_unique_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns_shell.percent_possible_all":{"_item_description.description":["              The percentage of geometrically possible reflections represented\n               by all reflections measured for this shell."],"_item.name":["_reflns_shell.percent_possible_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_percent_possible_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_shell.percent_possible_obs":{"_item_description.description":["              The percentage of geometrically possible reflections represented\n               by reflections classified as 'observed' (see\n               _reflns.observed_criterion) for this shell."],"_item.name":["_reflns_shell.percent_possible_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_percent_possible_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_shell.rmerge_f_all":{"_item_description.description":["              Residual factor Rmerge for all reflections that satisfy the\n               resolution limits established by _reflns_shell.d_res_high and\n               _reflns_shell.d_res_low.\n\n                           sum~i~(sum~j~|F~j~ - <F>|)\n               Rmerge(F) = --------------------------\n                                sum~i~(sum~j~<F>)\n\n               F~j~ = the amplitude of the jth observation of reflection i\n               <F>  = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection"],"_item.name":["_reflns_shell.Rmerge_F_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_Rmerge_F_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_shell.rmerge_f_obs":{"_item_description.description":["              Residual factor Rmerge for reflections that satisfy the\n               resolution limits established by _reflns_shell.d_res_high and\n               _reflns_shell.d_res_low and the observation criterion\n               established by _reflns.observed_criterion.\n\n                           sum~i~(sum~j~|F~j~ - <F>|)\n               Rmerge(F) = --------------------------\n                                sum~i~(sum~j~<F>)\n\n               F~j~ = the amplitude of the jth observation of reflection i\n               <F>  = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection"],"_item.name":["_reflns_shell.Rmerge_F_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_Rmerge_F_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_shell.rmerge_i_all":{"_item_description.description":["              The value of Rmerge(I) for all reflections in a given shell.\n\n                           sum~i~(sum~j~|I~j~ - <I>|)\n               Rmerge(I) = --------------------------\n                               sum~i~(sum~j~<I>)\n\n               I~j~ = the intensity of the jth observation of reflection i\n               <I>  = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection\n"],"_item.name":["_reflns_shell.Rmerge_I_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_Rmerge_I_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_shell.rmerge_i_obs":{"_item_description.description":["              The value of Rmerge(I) for reflections classified as 'observed'\n               (see _reflns.observed_criterion) in a given shell.\n\n                           sum~i~(sum~j~|I~j~ - <I>|)\n               Rmerge(I) = --------------------------\n                               sum~i~(sum~j~<I>)\n\n               I~j~ = the intensity of the jth observation of reflection i\n               <I>  = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection"],"_item.name":["_reflns_shell.Rmerge_I_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_Rmerge_I_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"software":{"_category.description":["              Data items in the SOFTWARE category record details about\n               the software used in the structure analysis, which implies\n               any software used in the generation of any data items\n               associated with the structure determination and\n               structure representation.\n\n               These data items allow computer programs to be referenced\n               in more detail than data items in the COMPUTING category do."],"_category.id":["software"],"_category.mandatory_code":["no"],"_category_key.name":["_software.name","_software.version"],"_category_group.id":["inclusive_group","computing_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _software.name\n    _software.version\n    _software.date\n    _software.type\n    _software.contact_author\n    _software.contact_author_email\n    _software.location\n    _software.classification\n    _software.citation_id\n    _software.language\n    _software.compiler_name\n    _software.compiler_version\n    _software.hardware\n    _software.os\n    _software.os_version\n    _software.dependencies\n    _software.mods\n    _software.description\n       Prolsq   unknown  .   program   'Wayne A. Hendrickson'  ?\n       'ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/'\n       refinement ref5  Fortran\n       'Convex Fortran' v8.0 'Convex C220' ConvexOS  v10.1\n       'Requires that Protin be run first'    optimized\n       'restrained least-squares refinement'"]},"_software.citation_id":{"_item_description.description":["              This data item is a pointer to _citation.id in the CITATION\n               category."],"_item.name":["_software.citation_id"],"_item.mandatory_code":["no"]},"_software.classification":{"_item_description.description":["              The classification of the program according to its\n               major function."],"_item.name":["_software.classification"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_examples.case":["data collection","data reduction","phasing","model building","refinement","validation","other"]},"_software.compiler_name":{"_item_description.description":["              The compiler used to compile the software."],"_item.name":["_software.compiler_name"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["Convex Fortran","gcc","DEC C"]},"_software.compiler_version":{"_item_description.description":["              The version of the compiler used to compile the software."],"_item.name":["_software.compiler_version"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["3.1","2.1 alpha"]},"_software.contact_author":{"_item_description.description":["              The recognized contact author of the software. This could be\n               the original author, someone who has modified the code or\n               someone who maintains the code.  It should be the person\n               most commonly associated with the code."],"_item.name":["_software.contact_author"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["T. Alwyn Jones","Axel Brunger"]},"_software.contact_author_email":{"_item_description.description":["              The e-mail address of the person specified in\n               _software.contact_author."],"_item.name":["_software.contact_author_email"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["bourne@sdsc.edu"]},"_software.date":{"_item_description.description":["              The date the software was released."],"_item.name":["_software.date"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["1991-10-01","1990-04-30"]},"_software.description":{"_item_description.description":["              Description of the software."],"_item.name":["_software.description"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["Uses method of restrained least squares"]},"_software.dependencies":{"_item_description.description":["              Any prerequisite software required to run _software.name."],"_item.name":["_software.dependencies"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["PDBlib class library"]},"_software.hardware":{"_item_description.description":["              The hardware upon which the software was run."],"_item.name":["_software.hardware"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["Sun Sparc 10 model 41","Dec Alpha 3000 model 500S","Silicon Graphics Elan","Compaq PC 486/66"]},"_software.language":{"_item_description.description":["              The major computing language in which the software is\n               coded."],"_item.name":["_software.language"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_enumeration.value":["Ada","assembler","Awk","Basic","C++","C/C++","C","csh","Fortran","Fortran_77","Fortran 77","Fortran 90","Java","ksh","Pascal","Perl","Python","sh","Tcl","Other"]},"_software.location":{"_item_description.description":["              The URL for an Internet address at which\n               details of the software can be found."],"_item.name":["_software.location"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["http://rosebud.sdsc.edu/projects/pb/IUCr/software.html","ftp://ftp.sdsc.edu/pub/sdsc/biology/"]},"_software.mods":{"_item_description.description":["              Any noteworthy modifications to the base software, if applicable."],"_item.name":["_software.mods"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["Added support for space group F432"]},"_software.name":{"_item_description.description":["              The name of the software."],"_item.name":["_software.name"],"_item.category_id":["software"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["Merlot","O","Xengen","X-plor"]},"_software.os":{"_item_description.description":["              The name of the operating system under which the software\n               runs."],"_item.name":["_software.os"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Ultrix","OpenVMS","DOS","Windows 95","Windows NT","Irix","HPUX","DEC Unix"]},"_software.os_version":{"_item_description.description":["              The version of the operating system under which the software\n               runs."],"_item.name":["_software.os_version"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["3.1","4.2.1"]},"_software.type":{"_item_description.description":["              The classification of the software according to the most\n               common types."],"_item.name":["_software.type"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_enumeration.value":["program","library","package","filter","jiffy","other"],"_item_enumeration.detail":["                                 individual program with limited\n                                  functionality","                                 used by a program at load time","                                 collections of programs with multiple\n                                  functionality","                                 filters input and output streams","                                 short, simple program","                                 all other kinds of software"]},"_software.version":{"_item_description.description":["              The version of the software."],"_item.name":["_software.version"],"_item.category_id":["software"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["v1.0","beta","3.1-2","unknown"]},"struct":{"_category.description":["              Data items in the STRUCT category record details about the\n               description of the crystallographic structure."],"_category.id":["struct"],"_category.mandatory_code":["no"],"_category_key.name":["_struct.entry_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _struct.entry_id                       '5HVP'\n    _struct.title\n    ; HIV-1 protease complex with acetyl-pepstatin\n    ;"]},"_struct.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_struct.entry_id"],"_item.mandatory_code":["yes"]},"_struct.title":{"_item_description.description":["              A title for the data block. The author should attempt to convey\n               the essence of the structure archived in the CIF in the title,\n               and to distinguish this structural result from others."],"_item.name":["_struct.title"],"_item.category_id":["struct"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["5'-D(*(I)CP*CP*GP*G)-3","T4 lysozyme mutant - S32A","hen egg white lysozyme at -30 degrees C","quail egg white lysozyme at 2 atmospheres"]},"struct_asym":{"_category.description":["              Data items in the STRUCT_ASYM category record details about the\n               structural elements in the asymmetric unit."],"_category.id":["struct_asym"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_asym.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_asym.id\n    _struct_asym.entity_id\n    _struct_asym.details\n      A  1  'one monomer of the dimeric enzyme'\n      B  1  'one monomer of the dimeric enzyme'\n      C  2  'one partially occupied position for the inhibitor'\n      D  2  'one partially occupied position for the inhibitor'"]},"_struct_asym.details":{"_item_description.description":["              A description of special aspects of this portion of the contents\n               of the asymmetric unit."],"_item.name":["_struct_asym.details"],"_item.category_id":["struct_asym"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The drug binds to this enzyme in two roughly\n                                  twofold symmetric modes. Hence this\n                                  biological unit (3) is roughly twofold\n                                  symmetric to biological unit (2). Disorder in\n                                  the protein chain indicated with alternative\n                                  ID 2 should be used with this biological unit."]},"_struct_asym.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_struct_asym.entity_id"],"_item.mandatory_code":["yes"]},"_struct_asym.id":{"_item_description.description":["              The value of _struct_asym.id must uniquely identify a record in\n               the STRUCT_ASYM list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_asym.id","_atom_site.label_asym_id","_geom_angle.atom_site_label_asym_id_1","_geom_angle.atom_site_label_asym_id_2","_geom_angle.atom_site_label_asym_id_3","_geom_bond.atom_site_label_asym_id_1","_geom_bond.atom_site_label_asym_id_2","_geom_contact.atom_site_label_asym_id_1","_geom_contact.atom_site_label_asym_id_2","_geom_hbond.atom_site_label_asym_id_A","_geom_hbond.atom_site_label_asym_id_D","_geom_hbond.atom_site_label_asym_id_H","_geom_torsion.atom_site_label_asym_id_1","_geom_torsion.atom_site_label_asym_id_2","_geom_torsion.atom_site_label_asym_id_3","_geom_torsion.atom_site_label_asym_id_4","_struct_biol_gen.asym_id","_struct_conf.beg_label_asym_id","_struct_conf.end_label_asym_id","_struct_conn.ptnr1_label_asym_id","_struct_conn.ptnr2_label_asym_id","_struct_mon_nucl.label_asym_id","_struct_mon_prot.label_asym_id","_struct_mon_prot_cis.label_asym_id","_struct_ncs_dom_lim.beg_label_asym_id","_struct_ncs_dom_lim.end_label_asym_id","_struct_sheet_range.beg_label_asym_id","_struct_sheet_range.end_label_asym_id","_struct_site_gen.label_asym_id"],"_item.category_id":["struct_asym","atom_site","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_biol_gen","struct_conf","struct_conf","struct_conn","struct_conn","struct_mon_nucl","struct_mon_prot","struct_mon_prot_cis","struct_ncs_dom_lim","struct_ncs_dom_lim","struct_sheet_range","struct_sheet_range","struct_site_gen"],"_item.mandatory_code":["yes","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_atom_site.label_asym_id","_struct_biol_gen.asym_id","_geom_angle.atom_site_label_asym_id_1","_geom_angle.atom_site_label_asym_id_2","_geom_angle.atom_site_label_asym_id_3","_geom_bond.atom_site_label_asym_id_1","_geom_bond.atom_site_label_asym_id_2","_geom_contact.atom_site_label_asym_id_1","_geom_contact.atom_site_label_asym_id_2","_geom_hbond.atom_site_label_asym_id_A","_geom_hbond.atom_site_label_asym_id_D","_geom_hbond.atom_site_label_asym_id_H","_geom_torsion.atom_site_label_asym_id_1","_geom_torsion.atom_site_label_asym_id_2","_geom_torsion.atom_site_label_asym_id_3","_geom_torsion.atom_site_label_asym_id_4","_struct_conf.beg_label_asym_id","_struct_conf.end_label_asym_id","_struct_conn.ptnr1_label_asym_id","_struct_conn.ptnr2_label_asym_id","_struct_mon_nucl.label_asym_id","_struct_mon_prot.label_asym_id","_struct_mon_prot_cis.label_asym_id","_struct_ncs_dom_lim.beg_label_asym_id","_struct_ncs_dom_lim.end_label_asym_id","_struct_sheet_range.beg_label_asym_id","_struct_sheet_range.end_label_asym_id","_struct_site_gen.label_asym_id"],"_item_linked.parent_name":["_struct_asym.id","_struct_asym.id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id"],"_item_type.code":["code"],"_item_examples.case":["1","A","2B3"]},"struct_biol":{"_category.description":["              Data items in the STRUCT_BIOL category record details about\n               the structural elements that form each structure of biological\n               significance.\n\n               A given crystal structure may contain many different biological\n               structures. A given structural component in the asymmetric\n               unit may be part of more than one biological unit. A given\n               biological structure may involve crystallographic symmetry.\n\n               For instance, in a structure of a lysozyme-FAB structure, the\n               light- and heavy-chain components of the FAB could be one\n               biological unit, while the two chains of the FAB and the lysozyme\n               could constitute a second biological unit."],"_category.id":["struct_biol"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_biol.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_biol.id\n    _struct_biol.details\n      1\n    ; significant deviations from twofold symmetry exist in this\n      dimeric enzyme\n    ;\n      2\n    ; The drug binds to this enzyme in two roughly twofold\n      symmetric modes. Hence this biological unit (2) is roughly\n      twofold symmetric to biological unit (3). Disorder in the\n      protein chain indicated with alternative ID 1 should be\n      used with this biological unit.\n    ;\n      3\n    ; The drug binds to this enzyme in two roughly twofold\n      symmetric modes. Hence this biological unit (3) is roughly\n      twofold symmetric to biological unit (2). Disorder in the\n      protein chain indicated with alternative ID 2 should be\n      used with this biological unit.\n    ;"]},"_struct_biol.details":{"_item_description.description":["              A description of special aspects of the biological unit."],"_item.name":["_struct_biol.details"],"_item.category_id":["struct_biol"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The drug binds to this enzyme in two roughly\n                                  twofold symmetric modes. Hence this\n                                  biological unit (3) is roughly twofold\n                                  symmetric to biological unit (2). Disorder in\n                                  the protein chain indicated with alternative\n                                  ID 2 should be used with this biological unit."]},"_struct_biol.id":{"_item_description.description":["              The value of _struct_biol.id must uniquely identify a record in\n               the STRUCT_BIOL list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_biol.id","_struct_biol_gen.biol_id","_struct_biol_keywords.biol_id","_struct_biol_view.biol_id","_struct_ref.biol_id"],"_item.category_id":["struct_biol","struct_biol_gen","struct_biol_keywords","struct_biol_view","struct_ref"],"_item.mandatory_code":["yes","yes","yes","yes","no"],"_item_linked.child_name":["_struct_biol_gen.biol_id","_struct_biol_keywords.biol_id","_struct_biol_view.biol_id","_struct_ref.biol_id"],"_item_linked.parent_name":["_struct_biol.id","_struct_biol.id","_struct_biol.id","_struct_biol.id"],"_item_type.code":["line"]},"struct_biol_gen":{"_category.description":["              Data items in the STRUCT_BIOL_GEN category record details about\n               the generation of each biological unit. The STRUCT_BIOL_GEN\n               data items provide the specifications of the components that\n               constitute that biological unit, which may include symmetry\n               elements."],"_category.id":["struct_biol_gen"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_biol_gen.biol_id","_struct_biol_gen.asym_id","_struct_biol_gen.symmetry"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_biol_gen.biol_id\n    _struct_biol_gen.asym_id\n    _struct_biol_gen.symmetry\n      1  A  1_555\n      1  B  1_555\n      2  A  1_555\n      2  B  1_555\n      2  C  1_555\n      3  A  1_555\n      3  B  1_555\n      3  D  1_555"]},"_struct_biol_gen.asym_id":{"_item_description.description":["              This data item is a pointer to _struct_asym.id in the STRUCT_ASYM\n               category."],"_item.name":["_struct_biol_gen.asym_id"],"_item.mandatory_code":["yes"]},"_struct_biol_gen.biol_id":{"_item_description.description":["              This data item is a pointer to _struct_biol.id in the STRUCT_BIOL\n               category."],"_item.name":["_struct_biol_gen.biol_id"],"_item.mandatory_code":["yes"]},"_struct_biol_gen.details":{"_item_description.description":["              A description of special aspects of the symmetry generation of\n               this portion of the biological structure."],"_item.name":["_struct_biol_gen.details"],"_item.category_id":["struct_biol_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The zinc atom lies on a special position;\n                                  application of symmetry elements to generate\n                                  the insulin hexamer will generate excess zinc\n                                  atoms, which must be removed by hand."]},"_struct_biol_gen.symmetry":{"_item_description.description":["              Describes the symmetry operation that should be applied to the\n               atom set specified by _struct_biol_gen.asym_id to generate a\n               portion of the biological structure."],"_item.name":["_struct_biol_gen.symmetry"],"_item.category_id":["struct_biol_gen"],"_item.mandatory_code":["yes"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"struct_biol_keywords":{"_category.description":["              Data items in the STRUCT_BIOL_KEYWORDS category record\n               keywords that describe each biological unit."],"_category.id":["struct_biol_keywords"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_biol_keywords.biol_id","_struct_biol_keywords.text"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_biol_keywords.biol_id\n    _struct_biol_keywords.text\n      1  'aspartyl-protease'\n      1  'aspartic-protease'\n      1  'acid-protease'\n      1  'aspartyl-proteinase'\n      1  'aspartic-proteinase'\n      1  'acid-proteinase'\n      1  'enzyme'\n      1  'protease'\n      1  'proteinase'\n      1  'dimer'\n      2  'drug-enzyme complex'\n      2  'inhibitor-enzyme complex'\n      2  'drug-protease complex'\n      2  'inhibitor-protease complex'\n      3  'drug-enzyme complex'\n      3  'inhibitor-enzyme complex'\n      3  'drug-protease complex'\n      3  'inhibitor-protease complex'"]},"_struct_biol_keywords.biol_id":{"_item_description.description":["              This data item is a pointer to _struct_biol.id in the STRUCT_BIOL\n               category."],"_item.name":["_struct_biol_keywords.biol_id"],"_item.mandatory_code":["yes"]},"_struct_biol_keywords.text":{"_item_description.description":["              Keywords describing this biological entity."],"_item.name":["_struct_biol_keywords.text"],"_item.category_id":["struct_biol_keywords"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["antibody","antigen","enzyme","cytokine","tRNA"]},"struct_biol_view":{"_category.description":["              Data items in the STRUCT_BIOL_VIEW category record details\n               about how to draw and annotate an informative view of the\n               biological structure."],"_category.id":["struct_biol_view"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_biol_view.biol_id","_struct_biol_view.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on NDB structure GDL001 by Coll, Aymami,\n                Van Der Marel, Van Boom, Rich & Wang\n                [Biochemistry, (1989), 28, 310-320]."],"_category_examples.case":["\n    _struct_biol_view.biol_id               c1\n    _struct_biol_view.id                    1\n    _struct_biol_view.rot_matrix[1][1]      0.132\n    _struct_biol_view.rot_matrix[1][2]      0.922\n    _struct_biol_view.rot_matrix[1][3]     -0.363\n    _struct_biol_view.rot_matrix[2][1]      0.131\n    _struct_biol_view.rot_matrix[2][2]     -0.380\n    _struct_biol_view.rot_matrix[2][3]     -0.916\n    _struct_biol_view.rot_matrix[3][1]     -0.982\n    _struct_biol_view.rot_matrix[3][2]      0.073\n    _struct_biol_view.rot_matrix[3][3]     -0.172\n    _struct_biol_view.details\n    ; This view highlights the ATAT-Netropsin interaction in the\n      DNA-drug complex.\n    ;"]},"_struct_biol_view.biol_id":{"_item_description.description":["              This data item is a pointer to _struct_biol.id in the STRUCT_BIOL\n               category."],"_item.name":["_struct_biol_view.biol_id"],"_item.mandatory_code":["yes"]},"_struct_biol_view.details":{"_item_description.description":["              A description of special aspects of this view of the biological\n               structure.\n\n               This data item can be used as a figure legend."],"_item.name":["_struct_biol_view.details"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The enzyme has been oriented with the\n                                  molecular twofold axis aligned with the\n                                  horizontal axis of the figure."]},"_struct_biol_view.id":{"_item_description.description":["              The value of _struct_biol_view.id must uniquely identify a\n               record in the STRUCT_BIOL_VIEW list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_biol_view.id"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["Figure 1","unliganded enzyme","view down enzyme active site"]},"_struct_biol_view.rot_matrix[1][1]":{"_item_description.description":["              The [1][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[1][1]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[1][2]":{"_item_description.description":["              The [1][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[1][2]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[1][3]":{"_item_description.description":["              The [1][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[1][3]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[2][1]":{"_item_description.description":["              The [2][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[2][1]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[2][2]":{"_item_description.description":["              The [2][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[2][2]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[2][3]":{"_item_description.description":["              The [2][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[2][3]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[3][1]":{"_item_description.description":["              The [3][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[3][1]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[3][2]":{"_item_description.description":["              The [3][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[3][2]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[3][3]":{"_item_description.description":["              The [3][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[3][3]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"struct_conf":{"_category.description":["              Data items in the STRUCT_CONF category record details about\n               the backbone conformation of a segment of polymer.\n\n               Data items in the STRUCT_CONF_TYPE category define the\n               criteria used to identify the backbone conformations."],"_category.id":["struct_conf"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_conf.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_conf.id\n    _struct_conf.conf_type_id\n    _struct_conf.beg_label_comp_id\n    _struct_conf.beg_label_asym_id\n    _struct_conf.beg_label_seq_id\n    _struct_conf.end_label_comp_id\n    _struct_conf.end_label_asym_id\n    _struct_conf.end_label_seq_id\n    _struct_conf.details\n      HELX1  HELX_RH_AL_P  ARG  A   87  GLN  A   92  .\n      HELX2  HELX_RH_AL_P  ARG  B  287  GLN  B  292  .\n      STRN1  STRN_P        PRO  A    1  LEU  A    5  .\n      STRN2  STRN_P        CYS  B  295  PHE  B  299  .\n      STRN3  STRN_P        CYS  A   95  PHE  A  299  .\n      STRN4  STRN_P        PRO  B  201  LEU  B  205  .\n    # - - - - data truncated for brevity - - - -\n      TURN1  TURN_TY1P_P   ILE  A   15  GLN  A   18  .\n      TURN2  TURN_TY2_P    GLY  A   49  GLY  A   52  .\n      TURN3  TURN_TY1P_P   ILE  A   55  HIS  A   69  .\n      TURN4  TURN_TY1_P    THR  A   91  GLY  A   94  .\n    # - - - - data truncated for brevity - - - -"]},"_struct_conf.beg_label_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.beg_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_conf.beg_label_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.label_comp_id in\n               the ATOM_SITE category."],"_item.name":["_struct_conf.beg_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_conf.beg_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.beg_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_conf.beg_auth_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.beg_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_conf.beg_auth_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.auth_comp_id in\n               the ATOM_SITE category."],"_item.name":["_struct_conf.beg_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_conf.beg_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.beg_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_conf.conf_type_id":{"_item_description.description":["              This data item is a pointer to _struct_conf_type.id in the\n               STRUCT_CONF_TYPE category."],"_item.name":["_struct_conf.conf_type_id"],"_item.mandatory_code":["yes"]},"_struct_conf.details":{"_item_description.description":["              A description of special aspects of the conformation assignment."],"_item.name":["_struct_conf.details"],"_item.category_id":["struct_conf"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_conf.end_label_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_conf.end_label_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_conf.end_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_conf.end_auth_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_conf.end_auth_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_conf.end_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_conf.id":{"_item_description.description":["              The value of _struct_conf.id must uniquely identify a record in\n               the STRUCT_CONF list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_conf.id"],"_item.category_id":["struct_conf"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"struct_conf_type":{"_category.description":["              Data items in the STRUCT_CONF_TYPE category record details\n               about the criteria used to identify backbone conformations of a\n               segment of polymer."],"_category.id":["struct_conf_type"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_conf_type.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_conf_type.id\n    _struct_conf_type.criteria\n    _struct_conf_type.reference\n      HELX_RH_AL_P  'author judgement'  .\n      STRN_P        'author judgement'  .\n      TURN_TY1_P    'author judgement'  .\n      TURN_TY1P_P   'author judgement'  .\n      TURN_TY2_P    'author judgement'  .\n      TURN_TY2P_P   'author judgement'  ."]},"_struct_conf_type.criteria":{"_item_description.description":["              The criteria used to assign this conformation type."],"_item.name":["_struct_conf_type.criteria"],"_item.category_id":["struct_conf_type"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["author judgement","phi=54-74, psi=30-50"]},"_struct_conf_type.id":{"_item_description.description":["              The descriptor that categorizes the type of the conformation\n               of the backbone of the polymer (whether protein or nucleic acid).\n               Explicit values for the torsion angles that define each\n               conformation are not given here, but it is expected that the\n               author would provide such information in either the\n               _struct_conf_type.criteria or _struct_conf_type.reference data\n               items, or both."],"_item.name":["_struct_conf_type.id","_struct_conf.conf_type_id"],"_item.category_id":["struct_conf_type","struct_conf"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_conf.conf_type_id"],"_item_linked.parent_name":["_struct_conf_type.id"],"_item_type.code":["ucode"],"_item_enumeration.value":["HELX_P","HELX_OT_P","HELX_RH_P","HELX_RH_OT_P","HELX_RH_AL_P","HELX_RH_GA_P","HELX_RH_OM_P","HELX_RH_PI_P","HELX_RH_27_P","HELX_RH_3T_P","HELX_RH_PP_P","HELX_LH_P","HELX_LH_OT_P","HELX_LH_AL_P","HELX_LH_GA_P","HELX_LH_OM_P","HELX_LH_PI_P","HELX_LH_27_P","HELX_LH_3T_P","HELX_LH_PP_P","HELX_N","HELX_OT_N","HELX_RH_N","HELX_RH_OT_N","HELX_RH_A_N","HELX_RH_B_N","HELX_RH_Z_N","HELX_LH_N","HELX_LH_OT_N","HELX_LH_A_N","HELX_LH_B_N","HELX_LH_Z_N","TURN_P","TURN_OT_P","TURN_TY1_P","TURN_TY1P_P","TURN_TY2_P","TURN_TY2P_P","TURN_TY3_P","TURN_TY3P_P","STRN"],"_item_enumeration.detail":["                                 helix with handedness and type not specified\n                                  (protein)","                                 helix with handedness and type that do not\n                                  conform to an accepted category (protein)","                                 right-handed helix with type not specified\n                                  (protein)","                                 right-handed helix with type that does not\n                                  conform to an accepted category (protein)","right-handed alpha helix (protein)","right-handed gamma helix (protein)","right-handed omega helix (protein)","right-handed pi helix (protein)","right-handed 2-7 helix (protein)","right-handed 3-10 helix (protein)","right-handed polyproline helix (protein)","                                 left-handed helix with type not specified\n                                  (protein)","                                 left-handed helix with type that does not\n                                  conform to an accepted category (protein)","left-handed alpha helix (protein)","left-handed gamma helix (protein)","left-handed omega helix (protein)","left-handed pi helix (protein)","left-handed 2-7 helix (protein)","left-handed 3-10 helix (protein)","left-handed polyproline helix (protein)","                                 helix with handedness and type not specified\n                                  (nucleic acid)","                                 helix with handedness and type that do not\n                                  conform to an accepted category (nucleic\n                                  acid)","                                 right-handed helix with type not specified\n                                  (nucleic acid)","                                 right-handed helix with type that does not\n                                  conform to an accepted category (nucleic\n                                  acid)","right-handed A helix (nucleic acid)","right-handed B helix (nucleic acid)","right-handed Z helix (nucleic acid)","                                 left-handed helix with type not specified\n                                  (nucleic acid)","                                 left-handed helix with type that does not\n                                  conform to an accepted category (nucleic\n                                  acid)","left-handed A helix (nucleic acid)","left-handed B helix (nucleic acid)","left-handed Z helix (nucleic acid)","turn with type not specified (protein)","                                 turn with type that does not conform to an\n                                  accepted category (protein)","type I turn (protein)","type I prime turn (protein)","type II turn (protein)","type II prime turn (protein)","type III turn (protein)","type III prime turn (protein)","beta strand (protein)"]},"_struct_conf_type.reference":{"_item_description.description":["              A literature reference that defines the criteria used to assign\n               this conformation type and subtype."],"_item.name":["_struct_conf_type.reference"],"_item.category_id":["struct_conf_type"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"struct_conn":{"_category.description":["              Data items in the STRUCT_CONN category record details about\n               the connections between portions of the structure. These can be\n               hydrogen bonds, salt bridges, disulfide bridges and so on.\n\n               The STRUCT_CONN_TYPE records define the criteria used to\n               identify these connections."],"_category.id":["struct_conn"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_conn.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_conn.id\n    _struct_conn.conn_type_id\n    _struct_conn.ptnr1_label_comp_id\n    _struct_conn.ptnr1_label_asym_id\n    _struct_conn.ptnr1_label_seq_id\n    _struct_conn.ptnr1_label_atom_id\n    _struct_conn.ptnr1_role\n    _struct_conn.ptnr1_symmetry\n    _struct_conn.ptnr2_label_comp_id\n    _struct_conn.ptnr2_label_asym_id\n    _struct_conn.ptnr2_label_seq_id\n    _struct_conn.ptnr2_label_atom_id\n    _struct_conn.ptnr2_role\n    _struct_conn.ptnr2_symmetry\n    _struct_conn.details\n      C1  saltbr  ARG  A  87 NZ1 positive 1_555 GLU  A  92  OE1\n          negative 1_555  .\n      C2  hydrog  ARG  B 287 N   donor    1_555 GLY  B 292  O\n          acceptor 1_555  .\n    # - - - - data truncated for brevity - - - -"]},"_struct_conn.conn_type_id":{"_item_description.description":["              This data item is a pointer to _struct_conn_type.id in the\n               STRUCT_CONN_TYPE category."],"_item.name":["_struct_conn.conn_type_id"],"_item.mandatory_code":["yes"]},"_struct_conn.details":{"_item_description.description":["              A description of special aspects of the connection."],"_item.name":["_struct_conn.details"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["disulfide bridge C-S-S-C is highly distorted"]},"_struct_conn.id":{"_item_description.description":["              The value of _struct_conn.id must uniquely identify a record in\n               the STRUCT_CONN list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_conn.id"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_struct_conn.ptnr1_label_alt_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_conn.ptnr1_label_alt_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr1_label_asym_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr1_label_atom_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_struct_conn.ptnr1_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr1_label_comp_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr1_label_seq_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr1_auth_asym_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr1_auth_atom_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr1_auth_comp_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr1_auth_seq_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr1_role":{"_item_description.description":["              The chemical or structural role of the first partner in\n               the structure connection."],"_item.name":["_struct_conn.ptnr1_role"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_examples.case":["donor","acceptor","negative","positive","metal","metal coordination"]},"_struct_conn.ptnr1_symmetry":{"_item_description.description":["              Describes the symmetry operation that should be applied to the\n               atom set specified by _struct_conn.ptnr1_label* to generate the\n               first partner in the structure connection."],"_item.name":["_struct_conn.ptnr1_symmetry"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["no"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_struct_conn.ptnr2_label_alt_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_conn.ptnr2_label_alt_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr2_label_asym_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr2_label_atom_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_struct_conn.ptnr2_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr2_label_comp_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr2_label_seq_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr2_auth_asym_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr2_auth_atom_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr2_auth_comp_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr2_auth_seq_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr2_role":{"_item_description.description":["              The chemical or structural role of the second partner in\n               the structure connection."],"_item.name":["_struct_conn.ptnr2_role"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_examples.case":["donor","acceptor","negative","positive","metal","metal coordination"]},"_struct_conn.ptnr2_symmetry":{"_item_description.description":["              Describes the symmetry operation that should be applied to the\n               atom set specified by _struct_conn.ptnr2_label* to generate the\n               second partner in the structure connection."],"_item.name":["_struct_conn.ptnr2_symmetry"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["no"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"struct_conn_type":{"_category.description":["              Data items in the STRUCT_CONN_TYPE category record details\n               about the criteria used to identify interactions between\n               portions of the structure."],"_category.id":["struct_conn_type"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_conn_type.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_conn_type.id\n    _struct_conn_type.criteria\n    _struct_conn_type.reference\n      saltbr\n     'negative to positive distance > 2.5 \\%A, < 3.2 \\%A'      .\n      hydrog\n     'NO distance > 2.5\\%A, < 3.5\\%A, NOC angle < 120 degrees' ."]},"_struct_conn_type.criteria":{"_item_description.description":["              The criteria used to define the interaction."],"_item.name":["_struct_conn_type.criteria"],"_item.category_id":["struct_conn_type"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["O to N distance > 2.5 \\%A, < 3.2 \\%A","authors judgement"]},"_struct_conn_type.id":{"_item_description.description":["              The chemical or structural type of the interaction."],"_item.name":["_struct_conn_type.id","_struct_conn.conn_type_id"],"_item.category_id":["struct_conn_type","struct_conn"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_conn.conn_type_id"],"_item_linked.parent_name":["_struct_conn_type.id"],"_item_type.code":["ucode"],"_item_enumeration.value":["covale","disulf","hydrog","metalc","mismat","saltbr","modres","covale_base","covale_sugar","covale_phosphate"],"_item_enumeration.detail":["covalent bond","disulfide bridge","hydrogen bond","metal coordination","mismatched base pairs","ionic interaction","covalent residue modification","covalent modification of a nucleotide base","covalent modification of a nucleotide sugar","covalent modification of a nucleotide phosphate"]},"_struct_conn_type.reference":{"_item_description.description":["              A reference that specifies the criteria used to define the\n               interaction."],"_item.name":["_struct_conn_type.reference"],"_item.category_id":["struct_conn_type"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"struct_keywords":{"_category.description":["              Data items in the STRUCT_KEYWORDS category specify keywords\n               that describe the chemical structure in this entry."],"_category.id":["struct_keywords"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_keywords.entry_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_keywords.entry_id\n    _struct_keywords.text\n     '5HVP' 'enzyme-inhibitor complex'\n     '5HVP' 'aspartyl protease'\n     '5HVP' 'structure-based drug design'\n     '5HVP' 'static disorder'"]},"_struct_keywords.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_struct_keywords.entry_id"],"_item.mandatory_code":["yes"]},"_struct_keywords.text":{"_item_description.description":["              Keywords describing this structure."],"_item.name":["_struct_keywords.text"],"_item.category_id":["struct_keywords"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["serine protease","inhibited complex","high-resolution refinement"]},"struct_mon_details":{"_category.description":["              Data items in the STRUCT_MON_DETAILS category record details\n               about specifics of calculations summarized in data items in the\n               STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can\n               include the coefficients used in map calculations,\n               the radii used for including points in a calculation and so on."],"_category.id":["struct_mon_details"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_mon_details.entry_id"],"_category_group.id":["inclusive_group","struct_group"]},"_struct_mon_details.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_struct_mon_details.entry_id"],"_item.mandatory_code":["yes"]},"_struct_mon_details.prot_cis":{"_item_description.description":["              An ideal cis peptide bond would have an omega torsion angle of\n               zero. This data item gives the value in degrees by which the\n               observed torsion angle can differ from 0.0 and still be\n               considered cis."],"_item.name":["_struct_mon_details.prot_cis"],"_item.category_id":["struct_mon_details"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"],"_item_examples.case":["30.0"]},"_struct_mon_details.rscc":{"_item_description.description":["              This data item describes the specifics of the calculations that\n               generated the values given in _struct_mon_prot.RSCC_all,\n               _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The\n               coefficients used to calculate the p(o) and p(c) maps should be\n               given as well as the criterion for the inclusion of map grid\n               points in the calculation."],"_item.name":["_struct_mon_details.RSCC"],"_item.category_id":["struct_mon_details"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The map p(o) was calculated with coefficients\n                                  2F(o) - F(c) and with phase alpha(c). F(o)\n                                  are the observed structure-factor amplitudes,\n                                  F(c) are the amplitudes calculated from the\n                                  current model and alpha(c) are the phases\n                                  calculated from the current model.\n                                  The map p(c) was calculated in program O using\n                                  a Gaussian distribution function around the\n                                  atoms in the current model.\n                                  Map grid points within 1.5 A of the\n                                  designated atoms were included in the\n                                  calculation.","                                 The map p(o) was calculated with coefficients\n                                  F(o) and with phase alpha(c). F(o) are the\n                                  observed structure-factor amplitudes, and\n                                  alpha(c) are the phases calculated from the\n                                  current model.\n                                  The map p(c) was calculated with coefficients\n                                  F(c) and with phases alpha(c). F(c) and\n                                  alpha(c) are the structure-factor amplitudes\n                                  and phases, respectively, calculated from the\n                                  current model.\n                                  Map grid points within a van der Waals radius\n                                  of the designated atoms were included in the\n                                  calculation."]},"_struct_mon_details.rsr":{"_item_description.description":["              This data item describes the specifics of the calculations that\n               generated the values given in _struct_mon_prot.RSR_all,\n               _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The\n               coefficients used to calculate the p(o) and p(c) maps should be\n               given as well as the criterion for the inclusion of map grid\n               points in the calculation."],"_item.name":["_struct_mon_details.RSR"],"_item.category_id":["struct_mon_details"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The map p(o) was calculated with coefficients\n                                  2F(o) - F(c) and with phase alpha(c). F(o)\n                                  are the observed structure-factor amplitudes,\n                                  F(c) are the amplitudes calculated from the\n                                  current model and alpha(c) are the phases\n                                  calculated from the current model.\n                                  The map p(c) was calculated in program O using\n                                  a Gaussian distribution function around the\n                                  atoms in the current model.\n                                  Map grid points within 1.5 A of the\n                                  designated atoms were included in the\n                                  calculation.","                                 The map p(o) was calculated with coefficients\n                                  F(o) and with phase alpha(c). F(o) are the\n                                  observed structure-factor amplitudes, and\n                                  alpha(c) are the phases calculated from the\n                                  current model.\n                                  The map p(c) was calculated with coefficients\n                                  F(c) and with phases alpha(c). F(c) and\n                                  alpha(c) are the structure-factor amplitudes\n                                  and phases, respectively, calculated from the\n                                  current model.\n                                  Map grid points within a van der Waals radius\n                                  of the designated atoms were included in the\n                                  calculation."]},"struct_mon_nucl":{"_category.description":["              Data items in the STRUCT_MON_NUCL category record details about\n               structural properties of a nucleic acid when analyzed at the\n               monomer level. Analogous data items for proteins are given in\n               the STRUCT_MON_PROT category. For items where the value of the\n               property depends on the method employed to calculate it,\n               details of the method of calculation are given using data items\n               in the STRUCT_MON_DETAILS category."],"_category.id":["struct_mon_nucl"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_mon_nucl.label_alt_id","_struct_mon_nucl.label_asym_id","_struct_mon_nucl.label_comp_id","_struct_mon_nucl.label_seq_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on NDB structure BDL028."],"_category_examples.case":["\n    loop_\n    _struct_mon_nucl.label_comp_id\n    _struct_mon_nucl.label_seq_id\n    _struct_mon_nucl.label_asym_id\n    _struct_mon_nucl.label_alt_id\n    _struct_mon_nucl.alpha\n    _struct_mon_nucl.beta\n    _struct_mon_nucl.gamma\n    _struct_mon_nucl.delta\n    _struct_mon_nucl.epsilon\n    _struct_mon_nucl.zeta\n    C  1 A .      .      .   29.9  131.9  222.1  174.2\n    G  2 A .  334.0  130.6   33.1  125.6  167.6  270.9\n    T  3 A .  258.2  178.7   101.0 114.6  216.6  259.3\n    #         ---- abbreviated list -----"]},"_struct_mon_nucl.alpha":{"_item_description.description":["              The value in degrees of the backbone torsion angle alpha\n               (O3'-P-O5'-C5')."],"_item.name":["_struct_mon_nucl.alpha"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.auth_asym_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_mon_nucl.auth_comp_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_mon_nucl.auth_seq_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_mon_nucl.beta":{"_item_description.description":["              The value in degrees of the backbone torsion angle beta\n               (P-O5'-C5'-C4')."],"_item.name":["_struct_mon_nucl.beta"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.chi1":{"_item_description.description":["              The value in degrees of the sugar-base torsion angle chi1\n               (O4'-C1'-N1-C2)."],"_item.name":["_struct_mon_nucl.chi1"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.chi2":{"_item_description.description":["              The value in degrees of the sugar-base torsion angle chi2\n               (O4'-C1'-N9-C4)."],"_item.name":["_struct_mon_nucl.chi2"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.delta":{"_item_description.description":["              The value in degrees of the backbone torsion angle delta\n               (C5'-C4'-C3'-O3')."],"_item.name":["_struct_mon_nucl.delta"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.details":{"_item_description.description":["              A description of special aspects of the residue, its\n               conformation, behaviour in refinement, or any other aspect\n               that requires annotation."],"_item.name":["_struct_mon_nucl.details"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_examples.case":["                                 Part of the phosphodiester backbone not in\n                                  density."]},"_struct_mon_nucl.epsilon":{"_item_description.description":["              The value in degrees of the backbone torsion angle epsilon\n               (C4'-C3'-O3'-P)."],"_item.name":["_struct_mon_nucl.epsilon"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.gamma":{"_item_description.description":["              The value in degrees of the backbone torsion angle gamma\n               (O5'-C5'-C4'-C3')."],"_item.name":["_struct_mon_nucl.gamma"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.label_alt_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_mon_nucl.label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_mon_nucl.label_asym_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_mon_nucl.label_comp_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_mon_nucl.label_seq_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_mon_nucl.mean_b_all":{"_item_description.description":["              The mean value of the isotropic displacement parameter\n               for all atoms in the monomer."],"_item.name":["_struct_mon_nucl.mean_B_all"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.mean_b_base":{"_item_description.description":["              The mean value of the isotropic displacement parameter\n               for atoms in the base moiety of the nucleic acid monomer."],"_item.name":["_struct_mon_nucl.mean_B_base"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.mean_b_phos":{"_item_description.description":["              The mean value of the isotropic displacement parameter\n               for atoms in the phosphate moiety of the nucleic acid monomer."],"_item.name":["_struct_mon_nucl.mean_B_phos"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.mean_b_sugar":{"_item_description.description":["              The mean value of the isotropic displacement parameter\n               for atoms in the sugar moiety of the nucleic acid monomer."],"_item.name":["_struct_mon_nucl.mean_B_sugar"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.nu0":{"_item_description.description":["              The value in degrees of the sugar torsion angle nu0\n               (C4'-O4'-C1'-C2')."],"_item.name":["_struct_mon_nucl.nu0"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.nu1":{"_item_description.description":["              The value in degrees of the sugar torsion angle nu1\n               (O4'-C1'-C2'-C3')."],"_item.name":["_struct_mon_nucl.nu1"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.nu2":{"_item_description.description":["              The value in degrees of the sugar torsion angle nu2\n               (C1'-C2'-C3'-C4')."],"_item.name":["_struct_mon_nucl.nu2"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.nu3":{"_item_description.description":["              The value in degrees of the sugar torsion angle nu3\n               (C2'-C3'-C4'-O4')."],"_item.name":["_struct_mon_nucl.nu3"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.nu4":{"_item_description.description":["              The value in degrees of the sugar torsion angle nu4\n               (C3'-C4'-O4'-C1')."],"_item.name":["_struct_mon_nucl.nu4"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.p":{"_item_description.description":["              P is the phase angle of pseudorotation for five-membered rings.\n               For ribose and deoxyribose sugars in nucleic\n               acids\n                          (tau4 +tau1)-(tau3+tau0)\n               P = ATAN (-------------------------)\n                           2tau2 (sin 36+sin 72)\n\n               If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam,\n               1972).\n\n               Ref: Altona, C. & Sundaralingam, M. (1972).\n               J. Am. Chem. Soc. 94, 8205-8212."],"_item.name":["_struct_mon_nucl.P"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.rscc_all":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms in the\n               nucleic acid monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_nucl.RSCC_all"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rscc_base":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms in the\n               base moiety of the nucleic acid monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_nucl.RSCC_base"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rscc_phos":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms in the\n               phosphate moiety of the nucleic acid monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_nucl.RSCC_phos"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rscc_sugar":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms in the\n               sugar moiety of the nucleic acid monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_nucl.RSCC_sugar"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rsr_all":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the nucleic acid monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_nucl.RSR_all"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rsr_base":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the base moiety of the\n               nucleic acid monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_nucl.RSR_base"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rsr_phos":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the phosphate moiety of the\n               nucleic acid monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_nucl.RSR_phos"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rsr_sugar":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the sugar moiety of the\n               nucleic acid monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_nucl.RSR_sugar"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.tau0":{"_item_description.description":["              The value in degrees of the sugar torsion angle tau0\n               (C4'-O4'-C1'-C2')."],"_item.name":["_struct_mon_nucl.tau0"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.tau1":{"_item_description.description":["              The value in degrees of the sugar torsion angle tau1\n               (O4'-C1'-C2'-C3')."],"_item.name":["_struct_mon_nucl.tau1"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.tau2":{"_item_description.description":["              The value in degrees of the sugar torsion angle tau2\n               (C1'-C2'-C3'-C4')."],"_item.name":["_struct_mon_nucl.tau2"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.tau3":{"_item_description.description":["              The value in degrees of the sugar torsion angle tau3\n               (C2'-C3'-C4'-O4')."],"_item.name":["_struct_mon_nucl.tau3"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.tau4":{"_item_description.description":["              The value in degrees of the sugar torsion angle tau4\n               (C3'-C4'-O4'-C1')."],"_item.name":["_struct_mon_nucl.tau4"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.taum":{"_item_description.description":["              The maximum amplitude of puckering. This is derived from the\n               pseudorotation value P and the torsion angles in the ribose\n               ring.\n\n               Tau2= Taum cosP\n               Tau3= Taum cos(P+144)\n               Tau4= Taum cos(P+288)\n               Tau0= Taum cos(P+ 72)\n               Tau1= Taum cos(P+216)"],"_item.name":["_struct_mon_nucl.taum"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.zeta":{"_item_description.description":["              The value in degrees of the backbone torsion angle zeta\n               (C3'-O3'-P-O5')."],"_item.name":["_struct_mon_nucl.zeta"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"struct_mon_prot":{"_category.description":["              Data items in the STRUCT_MON_PROT category record details about\n               structural properties of a protein when analyzed at the monomer\n               level. Analogous data items for nucleic acids are given in the\n               STRUCT_MON_NUCL category. For items where the value of the\n               property depends on the method employed to calculate it,\n               details of the method of calculation are given using data items\n               in the STRUCT_MON_DETAILS category."],"_category.id":["struct_mon_prot"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_mon_prot.label_alt_id","_struct_mon_prot.label_asym_id","_struct_mon_prot.label_comp_id","_struct_mon_prot.label_seq_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for protein NS1.\n                This example provides details for residue ARG 35."],"_category_examples.case":["\n    _struct_mon_prot.label_comp_id    ARG\n    _struct_mon_prot.label_seq_id      35\n    _struct_mon_prot.label_asym_id      A\n    _struct_mon_prot.label_alt_id       .\n    _struct_mon_prot.chi1            -67.9\n    _struct_mon_prot.chi2           -174.7\n    _struct_mon_prot.chi3            -67.7\n    _struct_mon_prot.chi4            -86.3\n    _struct_mon_prot.chi5              4.2\n    _struct_mon_prot.RSCC_all          0.90\n    _struct_mon_prot.RSR_all           0.18\n    _struct_mon_prot.mean_B_all        30.0\n    _struct_mon_prot.mean_B_main       25.0\n    _struct_mon_prot.mean_B_side       35.1\n    _struct_mon_prot.omega            180.1\n    _struct_mon_prot.phi              -60.3\n    _struct_mon_prot.psi              -46.0"]},"_struct_mon_prot.chi1":{"_item_description.description":["              The value in degrees of the side-chain torsion angle chi1, for\n               those residues containing such an angle."],"_item.name":["_struct_mon_prot.chi1"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.chi2":{"_item_description.description":["              The value in degrees of the side-chain torsion angle chi2, for\n               those residues containing such an angle."],"_item.name":["_struct_mon_prot.chi2"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.chi3":{"_item_description.description":["              The value in degrees of the side-chain torsion angle chi3, for\n               those residues containing such an angle."],"_item.name":["_struct_mon_prot.chi3"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.chi4":{"_item_description.description":["              The value in degrees of the side-chain torsion angle chi4, for\n               those residues containing such an angle."],"_item.name":["_struct_mon_prot.chi4"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.chi5":{"_item_description.description":["              The value in degrees of the side-chain torsion angle chi5, for\n               those residues containing such an angle."],"_item.name":["_struct_mon_prot.chi5"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.details":{"_item_description.description":["              A description of special aspects of the residue, its\n               conformation, behaviour in refinement, or any other aspect that\n               requires annotation."],"_item.name":["_struct_mon_prot.details"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_examples.case":["very poor density","                                 The side chain of this density may occupy\n                                  alternative conformations, but alternative\n                                  conformations were not fit in this model.","                                 This residue has a close contact with the\n                                  bound inhibitor, which may account for\n                                  the nonstandard conformation of the side\n                                  chain."]},"_struct_mon_prot.label_alt_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_mon_prot.label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot.label_asym_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot.label_comp_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot.label_seq_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot.auth_asym_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_mon_prot.auth_comp_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_mon_prot.auth_seq_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_mon_prot.rscc_all":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991),  evaluated over all atoms\n               in the monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_prot.RSCC_all"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.rscc_main":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms\n               in the main chain of the monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_prot.RSCC_main"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.rscc_side":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms\n               in the side chain of the monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_prot.RSCC_side"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.rsr_all":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_prot.RSR_all"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.rsr_main":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the main chain of the\n               monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_prot.RSR_main"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.rsr_side":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the side chain of the\n               monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_prot.RSR_side"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.mean_b_all":{"_item_description.description":["              The mean value of the isotropic displacement parameter for all\n               atoms in the monomer."],"_item.name":["_struct_mon_prot.mean_B_all"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.mean_b_main":{"_item_description.description":["              The mean value of the isotropic displacement parameter for atoms\n               in the main chain of the monomer."],"_item.name":["_struct_mon_prot.mean_B_main"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.mean_b_side":{"_item_description.description":["              The mean value of the isotropic displacement parameter for atoms\n               in the side chain of the monomer."],"_item.name":["_struct_mon_prot.mean_B_side"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.omega":{"_item_description.description":["              The value in degrees of the main-chain torsion angle omega."],"_item.name":["_struct_mon_prot.omega"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.phi":{"_item_description.description":["              The value in degrees of the main-chain torsion angle phi."],"_item.name":["_struct_mon_prot.phi"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.psi":{"_item_description.description":["              The value in degrees of the main-chain torsion angle psi."],"_item.name":["_struct_mon_prot.psi"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"struct_mon_prot_cis":{"_category.description":["              Data items in the STRUCT_MON_PROT_CIS category identify\n               monomers that have been found to have the peptide bond in the cis\n               conformation. The criterion used to select residues to be\n               designated as containing cis peptide bonds is given in\n               _struct_mon_details.prot_cis."],"_category.id":["struct_mon_prot_cis"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_mon_prot_cis.label_alt_id","_struct_mon_prot_cis.label_asym_id","_struct_mon_prot_cis.label_comp_id","_struct_mon_prot_cis.label_seq_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield,\n                Profy & Wilson [Science (1994),  264,  82-85]."],"_category_examples.case":["\n    loop_\n    _struct_mon_prot_cis.label_comp_id\n    _struct_mon_prot_cis.label_seq_id\n    _struct_mon_prot_cis.label_asym_id\n    _struct_mon_prot_cis.label_alt_id\n     PRO   8  L .\n     PRO  77  L .\n     PRO  95  L .\n     PRO 141  L .\n     #  -----   abbreviated  -----"]},"_struct_mon_prot_cis.label_alt_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_mon_prot_cis.label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot_cis.label_asym_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot_cis.label_comp_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot_cis.label_seq_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot_cis.auth_asym_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_mon_prot_cis.auth_comp_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_mon_prot_cis.auth_seq_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.auth_seq_id"],"_item.mandatory_code":["no"]},"struct_ncs_dom":{"_category.description":["              Data items in the STRUCT_NCS_DOM category record information\n               about the domains in an ensemble of domains related by one or\n               more noncrystallographic symmetry operators.\n\n               A domain need not correspond to a complete polypeptide chain;\n               it can be composed of one or more segments in a single chain,\n               or by segments from more than one chain."],"_category.id":["struct_ncs_dom"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ncs_dom.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide, HYP-."],"_category_examples.case":["\n    loop_\n    _struct_ncs_dom.id\n    _struct_ncs_dom.details\n     d1  'Chains A, B, and C'\n     d2  'Chains D, E, and F'"]},"_struct_ncs_dom.details":{"_item_description.description":["              A description of special aspects of the structural elements that\n               comprise a domain in an ensemble of domains related by\n               noncrystallographic symmetry."],"_item.name":["_struct_ncs_dom.details"],"_item.category_id":["struct_ncs_dom"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The loop between residues 18 and 23 in this\n                                  domain interacts with a symmetry-related\n                                  molecule, and thus deviates significantly from\n                                  the noncrystallographic threefold."]},"_struct_ncs_dom.id":{"_item_description.description":["              The value of _struct_ncs_dom.id must uniquely identify a\n               record in the STRUCT_NCS_DOM list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_ncs_dom.id","_struct_ncs_dom_lim.dom_id","_struct_ncs_ens_gen.dom_id_1","_struct_ncs_ens_gen.dom_id_2"],"_item.category_id":["struct_ncs_dom","struct_ncs_dom_lim","struct_ncs_ens_gen","struct_ncs_ens_gen"],"_item.mandatory_code":["yes","yes","yes","yes"],"_item_linked.child_name":["_struct_ncs_dom_lim.dom_id","_struct_ncs_ens_gen.dom_id_1","_struct_ncs_ens_gen.dom_id_2"],"_item_linked.parent_name":["_struct_ncs_dom.id","_struct_ncs_dom.id","_struct_ncs_dom.id"],"_item_type.code":["code"]},"struct_ncs_dom_lim":{"_category.description":["              Data items in the STRUCT_NCS_DOM_LIM category identify the\n               start and end points of polypeptide chain segments\n               that form all or part of a domain in an ensemble of domains\n               related by noncrystallographic symmetry."],"_category.id":["struct_ncs_dom_lim"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ncs_dom_lim.dom_id","_struct_ncs_dom_lim.beg_label_alt_id","_struct_ncs_dom_lim.beg_label_asym_id","_struct_ncs_dom_lim.beg_label_comp_id","_struct_ncs_dom_lim.beg_label_seq_id","_struct_ncs_dom_lim.end_label_alt_id","_struct_ncs_dom_lim.end_label_asym_id","_struct_ncs_dom_lim.end_label_comp_id","_struct_ncs_dom_lim.end_label_seq_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide, HYP-."],"_category_examples.case":["\n    loop_\n    _struct_ncs_dom_lim.dom_id\n    _struct_ncs_dom_lim.beg_label_alt_id\n    _struct_ncs_dom_lim.beg_label_asym_id\n    _struct_ncs_dom_lim.beg_label_comp_id\n    _struct_ncs_dom_lim.beg_label_seq_id\n    _struct_ncs_dom_lim.end_label_alt_id\n    _struct_ncs_dom_lim.end_label_asym_id\n    _struct_ncs_dom_lim.end_label_comp_id\n    _struct_ncs_dom_lim.end_label_seq_id\n     d1   .  A PRO  1  . A GLY  29\n     d1   .  B PRO  31 . B GLY  59\n     d1   .  C PRO  61 . B GLY  89\n     d2   .  D PRO  91 . D GLY 119\n     d2   .  E PRO 121 . E GLY 149\n     d2   .  F PRO 151 . F GLY 179"]},"_struct_ncs_dom_lim.beg_label_alt_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_ncs_dom_lim.beg_label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.beg_label_asym_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.beg_label_comp_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.beg_label_seq_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.beg_auth_asym_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_ncs_dom_lim.beg_auth_comp_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_ncs_dom_lim.beg_auth_seq_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_ncs_dom_lim.dom_id":{"_item_description.description":["              This data item is a pointer to _struct_ncs_dom.id in the\n               STRUCT_NCS_DOM category."],"_item.name":["_struct_ncs_dom_lim.dom_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.end_label_alt_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_ncs_dom_lim.end_label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.end_label_asym_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.end_label_comp_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.end_label_seq_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.end_auth_asym_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_ncs_dom_lim.end_auth_comp_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_ncs_dom_lim.end_auth_seq_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_auth_seq_id"],"_item.mandatory_code":["no"]},"struct_ncs_ens":{"_category.description":["              Data items in the STRUCT_NCS_ENS category record information\n               about ensembles of domains related by noncrystallographic\n               symmetry. The point group of the ensemble when taken as a\n               whole may be specified, as well as any special aspects of the\n               ensemble that require description."],"_category.id":["struct_ncs_ens"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ncs_ens.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide, HYP-."],"_category_examples.case":["\n    _struct_ncs_ens.id          en1\n    _struct_ncs_ens.details\n    ; The ensemble represents the pseudo-twofold symmetry\n      between domains d1 and d2.\n    ;"]},"_struct_ncs_ens.details":{"_item_description.description":["              A description of special aspects of the ensemble."],"_item.name":["_struct_ncs_ens.details"],"_item.category_id":["struct_ncs_ens"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The ensemble has a slight translation between\n                                  domains 1 and 4, but overall it can accurately\n                                  be described as point group 222"]},"_struct_ncs_ens.id":{"_item_description.description":["              The value of _struct_ncs_ens.id must uniquely identify a\n               record in the STRUCT_NCS_ENS list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_ncs_ens.id","_struct_ncs_ens_gen.ens_id"],"_item.category_id":["struct_ncs_ens","struct_ncs_ens_gen"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_ncs_ens_gen.ens_id"],"_item_linked.parent_name":["_struct_ncs_ens.id"],"_item_type.code":["code"]},"_struct_ncs_ens.point_group":{"_item_description.description":["              The point group of the ensemble of structural elements related by\n               one or more noncrystallographic symmetry operations. The\n               relationships need not be precise; this data item is intended\n               to give a rough description of the noncrystallographic symmetry\n               relationships."],"_item.name":["_struct_ncs_ens.point_group"],"_item.category_id":["struct_ncs_ens"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["3","422","non-proper"]},"struct_ncs_ens_gen":{"_category.description":["              Data items in the STRUCT_NCS_ENS_GEN category list domains\n               related by a noncrystallographic symmetry operation and\n               identify the operator."],"_category.id":["struct_ncs_ens_gen"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ncs_ens_gen.ens_id","_struct_ncs_ens_gen.dom_id_1","_struct_ncs_ens_gen.dom_id_2","_struct_ncs_ens_gen.oper_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide, HYP-."],"_category_examples.case":["\n    _struct_ncs_ens_gen.dom_id_1   d1\n    _struct_ncs_ens_gen.dom_id_2   d2\n    _struct_ncs_ens_gen.ens_id     en1\n    _struct_ncs_ens_gen.oper_id    ncsop1"]},"_struct_ncs_ens_gen.dom_id_1":{"_item_description.description":["              The identifier for the domain that will remain unchanged by the\n               transformation operator.\n\n               This data item is a pointer to _struct_ncs_dom.id in the\n               STRUCT_NCS_DOM category."],"_item.name":["_struct_ncs_ens_gen.dom_id_1"],"_item.mandatory_code":["yes"]},"_struct_ncs_ens_gen.dom_id_2":{"_item_description.description":["              The identifier for the domain that will be transformed by\n               application of the transformation operator.\n\n               This data item is a pointer to _struct_ncs_dom.id in the\n               STRUCT_NCS_DOM category."],"_item.name":["_struct_ncs_ens_gen.dom_id_2"],"_item.mandatory_code":["yes"]},"_struct_ncs_ens_gen.ens_id":{"_item_description.description":["              This data item is a pointer to _struct_ncs_ens.id in the\n               STRUCT_NCS_ENS category."],"_item.name":["_struct_ncs_ens_gen.ens_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_ens_gen.oper_id":{"_item_description.description":["              This data item is a pointer to _struct_ncs_oper.id in the\n               STRUCT_NCS_OPER category."],"_item.name":["_struct_ncs_ens_gen.oper_id"],"_item.mandatory_code":["yes"]},"struct_ncs_oper":{"_category.description":["              Data items in the STRUCT_NCS_OPER category describe the\n               noncrystallographic symmetry operations.\n\n               Each operator is specified as a matrix and a subsequent\n               translation vector. Operators need not represent proper\n               rotations."],"_category.id":["struct_ncs_oper"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ncs_oper.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the protein NS1."],"_category_examples.case":["\n    _struct_ncs_oper.id              ncsop1\n    _struct_ncs_oper.code            given\n    _struct_ncs_oper.matrix[1][1]    0.247\n    _struct_ncs_oper.matrix[1][2]    0.935\n    _struct_ncs_oper.matrix[1][3]    0.256\n    _struct_ncs_oper.matrix[2][1]    0.929\n    _struct_ncs_oper.matrix[2][2]    0.153\n    _struct_ncs_oper.matrix[2][3]    0.337\n    _struct_ncs_oper.matrix[3][1]    0.276\n    _struct_ncs_oper.matrix[3][2]    0.321\n    _struct_ncs_oper.matrix[3][3]   -0.906\n    _struct_ncs_oper.vector[1]      -8.253\n    _struct_ncs_oper.vector[2]     -11.743\n    _struct_ncs_oper.vector[3]      -1.782\n    _struct_ncs_oper.details\n    ; Matrix and translation vector for pseudo-twofold operation.\n    ;"]},"_struct_ncs_oper.code":{"_item_description.description":["              A code to indicate whether this operator describes a\n               relationship between coordinates all of which are given in the\n               data block (in which case the value of code is 'given'), or\n               whether the operator is used to generate new coordinates from\n               those that are given in the data block (in which case the value\n               of code is 'generate')."],"_item.name":["_struct_ncs_oper.code"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_enumeration.value":["given","generate"],"_item_enumeration.detail":["                                 operator relates coordinates given in the\n                                  data block","                                 operator generates new coordinates from\n                                  those given in the data block"]},"_struct_ncs_oper.details":{"_item_description.description":["              A description of special aspects of the noncrystallographic\n               symmetry operator."],"_item.name":["_struct_ncs_oper.details"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The operation is given as a precise threefold\n                                  rotation, despite the fact the best rms\n                                  fit between domain 1 and domain 2 yields a\n                                  rotation of 119.7 degrees and a translation\n                                  of 0.13 angstroms."]},"_struct_ncs_oper.id":{"_item_description.description":["              The value of _struct_ncs_oper.id must uniquely identify a\n               record in the STRUCT_NCS_OPER list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_ncs_oper.id","_struct_ncs_ens_gen.oper_id"],"_item.category_id":["struct_ncs_oper","struct_ncs_ens_gen"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_ncs_ens_gen.oper_id"],"_item_linked.parent_name":["_struct_ncs_oper.id"],"_item_type.code":["code"]},"_struct_ncs_oper.matrix[1][1]":{"_item_description.description":["              The [1][1] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[1][1]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[1][2]":{"_item_description.description":["              The [1][2] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[1][2]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[1][3]":{"_item_description.description":["              The [1][3] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[1][3]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[2][1]":{"_item_description.description":["              The [2][1] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[2][1]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[2][2]":{"_item_description.description":["              The [2][2] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[2][2]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[2][3]":{"_item_description.description":["              The [2][3] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[2][3]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[3][1]":{"_item_description.description":["              The [3][1] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[3][1]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[3][2]":{"_item_description.description":["              The [3][2] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[3][2]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[3][3]":{"_item_description.description":["              The [3][3] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[3][3]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.vector[1]":{"_item_description.description":["              The [1] element of the three-element vector component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.vector[1]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_struct_ncs_oper.vector[2]":{"_item_description.description":["              The [2] element of the three-element vector component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.vector[2]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_struct_ncs_oper.vector[3]":{"_item_description.description":["              The [3] element of the three-element vector component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.vector[3]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"struct_ref":{"_category.description":["              Data items in the STRUCT_REF category allow the author of a\n               data block to relate the entities or biological units\n               described in the data block to information archived in external\n               databases.\n\n               For references to the sequence of a polymer, the value of\n               the data item _struct_ref.seq_align is used to indicate\n               whether the correspondence between the sequence of the entity\n               or biological unit in the data block and the sequence in the\n               referenced database entry is 'complete' or 'partial'. If\n               this value is 'partial', the region (or regions) of the\n               alignment may be delimited using data items in the\n               STRUCT_REF_SEQ category.\n\n               Similarly, the value of _struct_ref.seq_dif is used to indicate\n               whether the two sequences contain point differences. If the\n               value is 'yes', the differences may be identified and annotated\n               using data items in the STRUCT_REF_SEQ_DIF category."],"_category.id":["struct_ref"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ref.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_ref.id\n    _struct_ref.entity_id\n    _struct_ref.biol_id\n    _struct_ref.db_name\n    _struct_ref.db_code\n    _struct_ref.seq_align\n    _struct_ref.seq_dif\n    _struct_ref.details\n      1   1  .  'Genbank'  '12345' 'entire' 'yes' .\n      2   .  2  'PDB'      '1ABC'  .        .\n    ; The structure of the closely related compound,\n      isobutyryl-pepstatin (pepstatin A) in complex with\n      rhizopuspepsin\n    ;"]},"_struct_ref.biol_id":{"_item_description.description":["              This data item is a pointer to _struct_biol.id in the\n               STRUCT_BIOL category."],"_item.name":["_struct_ref.biol_id"],"_item.mandatory_code":["no"]},"_struct_ref.db_code":{"_item_description.description":["              The code for this entity or biological unit or for a closely\n               related entity or biological unit in the named database."],"_item.name":["_struct_ref.db_code"],"_item.category_id":["struct_ref"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["1ABC","ABCDEF"]},"_struct_ref.db_name":{"_item_description.description":["              The name of the database containing reference information about\n               this entity or biological unit."],"_item.name":["_struct_ref.db_name"],"_item.category_id":["struct_ref"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["PDB","CSD","Genbank"]},"_struct_ref.details":{"_item_description.description":["              A description of special aspects of the relationship between\n               the entity or biological unit described in the data block and\n               that in the referenced database entry."],"_item.name":["_struct_ref.details"],"_item.category_id":["struct_ref"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_ref.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_struct_ref.entity_id"],"_item.mandatory_code":["yes"]},"_struct_ref.id":{"_item_description.description":["              The value of _struct_ref.id must uniquely identify a record\n               in the STRUCT_REF list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_ref.id","_struct_ref_seq.ref_id"],"_item.category_id":["struct_ref","struct_ref_seq"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_ref_seq.ref_id"],"_item_linked.parent_name":["_struct_ref.id"],"_item_type.code":["code"]},"_struct_ref.seq_align":{"_item_description.description":["              A flag to indicate the scope of the alignment between the\n               sequence of the entity or biological unit described in the data\n               block and that in the referenced database entry. 'entire'\n               indicates that alignment spans the entire length of both\n               sequences (although point differences may occur and can be\n               annotated using the data items in the STRUCT_REF_SEQ_DIF\n               category). 'partial' indicates a partial alignment. The region\n               (or regions) of the alignment may be delimited using data items\n               in the STRUCT_REF_SEQ category. This data item may also take\n               the value '.', indicating that the reference is not to a\n               sequence."],"_item.name":["_struct_ref.seq_align"],"_item.category_id":["struct_ref"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["complete","partial",false],"_item_enumeration.detail":["alignment is complete","alignment is partial","reference is not to a sequence"]},"_struct_ref.seq_dif":{"_item_description.description":["              A flag to indicate the presence ('yes') or absence ('no') of\n               point differences between the sequence of the entity or\n               biological unit described in the data block and that in\n               the referenced database entry. This data item may also\n               take the value '.', indicating that the reference is not to a\n               sequence."],"_item.name":["_struct_ref.seq_dif"],"_item.category_id":["struct_ref"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y",false],"_item_enumeration.detail":["there are no point differences","abbreviation for \"no\"","there are point difference","abbreviation for \"yes\"","reference is not to a sequence"]},"struct_ref_seq":{"_category.description":["              Data items in the STRUCT_REF_SEQ category provide a mechanism\n               for indicating and annotating a region (or regions) of alignment\n               between the sequence of an entity or biological unit described\n               in the data block and the sequence in the referenced database\n               entry."],"_category.id":["struct_ref_seq"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ref_seq.align_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on the sequence alignment of CHER from M. xantus\n                (36 to 288) and CHER from S. typhimurium (18 to 276)."],"_category_examples.case":["\n    _struct_ref_seq.align_id          alg1\n    _struct_ref_seq.ref_id            seqdb1\n    _struct_ref_seq.seq_align_beg     36\n    _struct_ref_seq.seq_align_end     288\n    _struct_ref_seq.db_align_beg      18\n    _struct_ref_seq.db_align_end      276\n    _struct_ref_seq.details\n    ; The alignment contains 3 gaps larger than 2 residues\n    ;"]},"_struct_ref_seq.align_id":{"_item_description.description":["              The value of _struct_ref_seq.align_id must uniquely identify a\n               record in the STRUCT_REF_SEQ list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_ref_seq.align_id","_struct_ref_seq_dif.align_id"],"_item.category_id":["struct_ref_seq","struct_ref_seq_dif"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_ref_seq_dif.align_id"],"_item_linked.parent_name":["_struct_ref_seq.align_id"],"_item_type.code":["code"]},"_struct_ref_seq.db_align_beg":{"_item_description.description":["              The sequence position in the referenced database entry\n               at which the alignment begins."],"_item.name":["_struct_ref_seq.db_align_beg"],"_item.mandatory_code":["yes"],"_item_type.code":["int"]},"_struct_ref_seq.db_align_end":{"_item_description.description":["              The sequence position in the referenced database entry\n               at which the alignment ends."],"_item.name":["_struct_ref_seq.db_align_end"],"_item.mandatory_code":["yes"],"_item_type.code":["int"]},"_struct_ref_seq.details":{"_item_description.description":["              A description of special aspects of the sequence alignment."],"_item.name":["_struct_ref_seq.details"],"_item.category_id":["struct_ref_seq"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_ref_seq.ref_id":{"_item_description.description":["              This data item is a pointer to _struct_ref.id in the\n               STRUCT_REF category."],"_item.name":["_struct_ref_seq.ref_id"],"_item.mandatory_code":["yes"]},"_struct_ref_seq.seq_align_beg":{"_item_description.description":["              The sequence position in the entity or biological unit described\n                in the data block at which the alignment begins.\n\n               This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_struct_ref_seq.seq_align_beg"],"_item.mandatory_code":["yes"]},"_struct_ref_seq.seq_align_end":{"_item_description.description":["              The sequence position in the entity or biological unit described\n               in the data block at which the alignment ends.\n\n               This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_struct_ref_seq.seq_align_end"],"_item.mandatory_code":["yes"]},"struct_ref_seq_dif":{"_category.description":["              Data items in the STRUCT_REF_SEQ_DIF category provide a\n               mechanism for indicating and annotating point differences\n               between the sequence of the entity or biological unit described\n               in the data block and the sequence of the referenced database\n               entry."],"_category.id":["struct_ref_seq_dif"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ref_seq_dif.align_id","_struct_ref_seq_dif.seq_num"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for CAP-DNA complex."],"_category_examples.case":["\n    _struct_ref_seq_dif.align_id    algn2\n    _struct_ref_seq_dif.seq_num     181\n    _struct_ref_seq_dif.db_mon_id   GLU\n    _struct_ref_seq_dif.mon_id      PHE\n    _struct_ref_seq_dif.details\n    ; A point mutation was introduced in the CAP at position 181\n      substituting PHE for GLU.\n    ;"]},"_struct_ref_seq_dif.align_id":{"_item_description.description":["              This data item is a pointer to _struct_ref_seq.align_id in\n               the STRUCT_REF_SEQ  category."],"_item.name":["_struct_ref_seq_dif.align_id"],"_item.mandatory_code":["yes"]},"_struct_ref_seq_dif.db_mon_id":{"_item_description.description":["              The monomer type found at this position in the referenced\n               database entry.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_struct_ref_seq_dif.db_mon_id"],"_item.mandatory_code":["yes"]},"_struct_ref_seq_dif.details":{"_item_description.description":["              A description of special aspects of the point differences\n               between the sequence of the entity or biological unit described\n               in the data block and that in the referenced database entry."],"_item.name":["_struct_ref_seq_dif.details"],"_item.category_id":["struct_ref_seq_dif"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_ref_seq_dif.mon_id":{"_item_description.description":["              The monomer type found at this position in the sequence of\n               the entity or biological unit described in this data block.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_struct_ref_seq_dif.mon_id"],"_item.mandatory_code":["yes"]},"_struct_ref_seq_dif.seq_num":{"_item_description.description":["              This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_struct_ref_seq_dif.seq_num"],"_item.mandatory_code":["yes"]},"struct_sheet":{"_category.description":["              Data items in the STRUCT_SHEET category record details about\n               the beta-sheets."],"_category.id":["struct_sheet"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_sheet.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - simple beta-barrel.\n\nN  O    N  O    N  O    N  O    N  O    N  O\n 10--11--12--13--14--15--16--17--18--19--20  strand_a\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n 30--31--32--33--34--35--36--37--38--39--40  strand_b\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n 50--51--52--53--54--55--56--57--58--59--60  strand_c\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n 70--71--72--73--74--75--76--77--78--79--80  strand_d\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n 90--91--92--93--94--95--96--97--98--99-100  strand_e\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n110-111-112-113-114-115-116-117-118-119-120  strand_f\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n130-131-132-133-134-135-136-137-138-139-140  strand_g\n     N  O    N  O    N  O    N  O    N  O\n   /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n150-151-152-153-154-155-156-157-158-159-160  strand_h\n     N  O    N  O    N  O    N  O    N  O\n   /  \\    /  \\    /  \\    /  \\    /  \\","\n    Example 2 - five stranded mixed-sense sheet with one two-piece strand.\n\n      N  O    N  O    N  O    N  O\n  -10--11--12--13--14--15--16--17--18->  strand_a\n  N  O    N  O    N  O    N  O    N  O\n  |  |    |  |    |  |    |  |    |  |\n  O  N    O  N    O  N    O  N    O  N\n<-119-118-117-116-115-114-113-112-111-110-  strand_b\n      O  N    O  N    O  N    O  N    O  N\n          \\  /   \\   /   \\   /   \\   /   \\\n          O  N    O  N    O  N    O  N    O  N    O  N\n         <-41--40--39--38--37--36--35--34--33--32--31--30-  strand_c\n              O  N    O  N    O  N    O  N    O  N    O  N\n              |  |    |  |    |  |    |  |    |  |    |  |\n              N  O    N  O    N  O    N  O    N  O    N  O\n   strand_d1  -50--51--52->   -90--91--92--93--95--95--96--97->  strand_d2\n                  N  O            N  O    N  O    N  O    N  O\n                  |  |    |  |    |  |    |  |    |  |    |  |\n                  O  N    O  N    O  N    O  N    O  N    O  N\n                 <-80--79--78--77--76--75--74--73--72--71--70-   strand_e\n                      O  N    O  N    O  N    O  N    O  N"],"_category_examples.case":["\n    _struct_sheet.id                sheet_1\n    _struct_sheet.type             'beta-barrel'\n    _struct_sheet.number_strands    8\n    _struct_sheet.details           .","\n    _struct_sheet.id                sheet_2\n    _struct_sheet.type             'five stranded, mixed-sense'\n    _struct_sheet.number_strands    5\n    _struct_sheet.details          'strand_d is in two pieces'"]},"_struct_sheet.details":{"_item_description.description":["              A description of special aspects of the beta-sheet."],"_item.name":["_struct_sheet.details"],"_item.category_id":["struct_sheet"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_sheet.id":{"_item_description.description":["              The value of _struct_sheet.id must uniquely identify a record in\n               the STRUCT_SHEET list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_sheet.id","_struct_sheet_hbond.sheet_id","_struct_sheet_order.sheet_id","_struct_sheet_range.sheet_id","_struct_sheet_topology.sheet_id"],"_item.category_id":["struct_sheet","struct_sheet_hbond","struct_sheet_order","struct_sheet_range","struct_sheet_topology"],"_item.mandatory_code":["yes","yes","yes","yes","yes"],"_item_linked.child_name":["_struct_sheet_hbond.sheet_id","_struct_sheet_order.sheet_id","_struct_sheet_range.sheet_id","_struct_sheet_topology.sheet_id"],"_item_linked.parent_name":["_struct_sheet.id","_struct_sheet.id","_struct_sheet.id","_struct_sheet.id"],"_item_type.code":["code"]},"_struct_sheet.number_strands":{"_item_description.description":["            The number of strands in the sheet. If a given range of residues\n             bulges out from the strands, it is still counted as one strand.\n             If a strand is composed of two different regions of polypeptide,\n             it is still counted as one strand, as long as the proper hydrogen-\n             bonding connections are made to adjacent strands."],"_item.name":["_struct_sheet.number_strands"],"_item.category_id":["struct_sheet"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_struct_sheet.type":{"_item_description.description":["              A simple descriptor for the type of the sheet."],"_item.name":["_struct_sheet.type"],"_item.category_id":["struct_sheet"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["jelly-roll","Rossmann fold","beta barrel"]},"struct_sheet_hbond":{"_category.description":["              Data items in the STRUCT_SHEET_HBOND category record details\n               about the hydrogen bonding between residue ranges in a beta-\n               sheet. It is necessary to treat hydrogen bonding independently\n               of the designation of ranges, because the hydrogen bonding may\n               begin in different places for the interactions of a given strand\n               with the one preceding it and the one following it in the sheet."],"_category.id":["struct_sheet_hbond"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_sheet_hbond.sheet_id","_struct_sheet_hbond.range_id_1","_struct_sheet_hbond.range_id_2"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - simple beta-barrel.","\n    Example 2 - five stranded mixed-sense sheet with one two-piece strand."],"_category_examples.case":["\n    loop_\n    _struct_sheet_hbond.sheet_id\n    _struct_sheet_hbond.range_id_1\n    _struct_sheet_hbond.range_id_2\n    _struct_sheet_hbond.range_1_beg_label_seq_id\n    _struct_sheet_hbond.range_1_beg_label_atom_id\n    _struct_sheet_hbond.range_2_beg_label_seq_id\n    _struct_sheet_hbond.range_2_beg_label_atom_id\n    _struct_sheet_hbond.range_1_end_label_seq_id\n    _struct_sheet_hbond.range_1_end_label_atom_id\n    _struct_sheet_hbond.range_2_end_label_seq_id\n    _struct_sheet_hbond.range_2_end_label_atom_id\n     sheet_1  strand_a  strand_b   11  N   30  O   19  O   40  N\n     sheet_1  strand_b  strand_c   31  N   50  O   39  O   60  N\n     sheet_1  strand_c  strand_d   51  N   70  O   59  O   80  N\n     sheet_1  strand_d  strand_e   71  N   90  O   89  O  100  N\n     sheet_1  strand_e  strand_f   91  N  110  O   99  O  120  N\n     sheet_1  strand_f  strand_g  111  N  130  O  119  O  140  N\n     sheet_1  strand_g  strand_h  131  N  150  O  139  O  160  N\n     sheet_1  strand_h  strand_a  151  N   10  O  159  O  180  N","\n    loop_\n    _struct_sheet_hbond.sheet_id\n    _struct_sheet_hbond.range_id_1\n    _struct_sheet_hbond.range_id_2\n    _struct_sheet_hbond.range_1_beg_label_seq_id\n    _struct_sheet_hbond.range_1_beg_label_atom_id\n    _struct_sheet_hbond.range_2_beg_label_seq_id\n    _struct_sheet_hbond.range_2_beg_label_atom_id\n    _struct_sheet_hbond.range_1_end_label_seq_id\n    _struct_sheet_hbond.range_1_end_label_atom_id\n    _struct_sheet_hbond.range_2_end_label_seq_id\n    _struct_sheet_hbond.range_2_end_label_atom_id\n     sheet_2  strand_a   strand_b    20  N  119  O  18  O  111  N\n     sheet_2  strand_b   strand_c   110  N   33  O 118  N   41  O\n     sheet_2  strand_c   strand_d1   38  N   52  O  40  O   50  N\n     sheet_2  strand_c   strand_d2   30  N   96  O  36  O   90  N\n     sheet_2  strand_d1  strand_e    51  N   80  O  51  O   80  N\n     sheet_2  strand_d2  strand_e    91  N   76  O  97  O   70  N"]},"_struct_sheet_hbond.range_1_beg_label_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_beg_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_1_beg_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_beg_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_1_end_label_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_end_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_1_end_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_end_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_2_beg_label_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_beg_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_2_beg_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_beg_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_2_end_label_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_end_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_2_end_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_end_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_1_beg_auth_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_beg_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_1_beg_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_beg_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_1_end_auth_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_end_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_1_end_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_end_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_2_beg_auth_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_beg_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_2_beg_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_beg_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_2_end_auth_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_end_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_2_end_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_end_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_id_1":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_hbond.range_id_1"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_id_2":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_hbond.range_id_2"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.sheet_id":{"_item_description.description":["              This data item is a pointer to _struct_sheet.id in the\n               STRUCT_SHEET category."],"_item.name":["_struct_sheet_hbond.sheet_id"],"_item.mandatory_code":["yes"]},"struct_sheet_order":{"_category.description":["              Data items in the STRUCT_SHEET_ORDER category record details\n               about the order of the residue ranges that form a beta-sheet.\n               All order links are pairwise and the specified pairs are\n               assumed to be adjacent to one another in the sheet. These data\n               items are an alternative to the STRUCT_SHEET_TOPOLOGY data\n               items and they allow all manner of sheets to be described."],"_category.id":["struct_sheet_order"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_sheet_order.sheet_id","_struct_sheet_order.range_id_1","_struct_sheet_order.range_id_2"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - simple beta-barrel.","\n    Example 2 - five stranded mixed-sense sheet with one two-piece strand."],"_category_examples.case":["\n    loop_\n    _struct_sheet_order.sheet_id\n    _struct_sheet_order.range_id_1\n    _struct_sheet_order.range_id_2\n    _struct_sheet_order.offset\n    _struct_sheet_order.sense\n     sheet_1  strand_a  strand_b  +1  parallel\n     sheet_1  strand_b  strand_c  +1  parallel\n     sheet_1  strand_c  strand_d  +1  parallel\n     sheet_1  strand_d  strand_e  +1  parallel\n     sheet_1  strand_e  strand_f  +1  parallel\n     sheet_1  strand_f  strand_g  +1  parallel\n     sheet_1  strand_g  strand_h  +1  parallel\n     sheet_1  strand_h  strand_a  +1  parallel","\n    loop_\n    _struct_sheet_order.sheet_id\n    _struct_sheet_order.range_id_1\n    _struct_sheet_order.range_id_2\n    _struct_sheet_order.offset\n    _struct_sheet_order.sense\n     sheet_2  strand_a   strand_b    +1 anti-parallel\n     sheet_2  strand_b   strand_c    +1 parallel\n     sheet_2  strand_c   strand_d1   +1 anti-parallel\n     sheet_2  strand_c   strand_d2   +1 anti-parallel\n     sheet_2  strand_d1  strand_e    +1 anti-parallel\n     sheet_2  strand_d2  strand_e    +1 anti-parallel"]},"_struct_sheet_order.offset":{"_item_description.description":["              Designates the relative position in the sheet, plus or minus, of\n               the second residue range to the first."],"_item.name":["_struct_sheet_order.offset"],"_item.category_id":["struct_sheet_order"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_struct_sheet_order.range_id_1":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_order.range_id_1"],"_item.mandatory_code":["yes"]},"_struct_sheet_order.range_id_2":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_order.range_id_2"],"_item.mandatory_code":["yes"]},"_struct_sheet_order.sense":{"_item_description.description":["              A flag to indicate whether the two designated residue ranges are\n               parallel or antiparallel to one another."],"_item.name":["_struct_sheet_order.sense"],"_item.category_id":["struct_sheet_order"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["parallel","anti-parallel"]},"_struct_sheet_order.sheet_id":{"_item_description.description":["              This data item is a pointer to _struct_sheet.id in the\n               STRUCT_SHEET category."],"_item.name":["_struct_sheet_order.sheet_id"],"_item.mandatory_code":["yes"]},"struct_sheet_range":{"_category.description":["              Data items in the STRUCT_SHEET_RANGE category record details\n               about the residue ranges that form a beta-sheet. Residues are\n               included in a range if they made beta-sheet-type hydrogen-bonding\n               interactions with at least one adjacent strand and if there are\n               at least two residues in the range."],"_category.id":["struct_sheet_range"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_sheet_range.sheet_id","_struct_sheet_range.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - simple beta-barrel.","\n    Example 2 - five stranded mixed-sense sheet with one two-piece strand."],"_category_examples.case":["\n    loop_\n    _struct_sheet_range.sheet_id\n    _struct_sheet_range.id\n    _struct_sheet_range.beg_label_comp_id\n    _struct_sheet_range.beg_label_asym_id\n    _struct_sheet_range.beg_label_seq_id\n    _struct_sheet_range.end_label_comp_id\n    _struct_sheet_range.end_label_asym_id\n    _struct_sheet_range.end_label_seq_id\n    _struct_sheet_range.symmetry\n     sheet_1  strand_a  ala  A   20  ala  A   30  1_555\n     sheet_1  strand_b  ala  A   40  ala  A   50  1_555\n     sheet_1  strand_c  ala  A   60  ala  A   70  1_555\n     sheet_1  strand_d  ala  A   80  ala  A   90  1_555\n     sheet_1  strand_e  ala  A  100  ala  A  110  1_555\n     sheet_1  strand_f  ala  A  120  ala  A  130  1_555\n     sheet_1  strand_g  ala  A  140  ala  A  150  1_555\n     sheet_1  strand_h  ala  A  160  ala  A  170  1_555","\n    loop_\n    _struct_sheet_range.sheet_id\n    _struct_sheet_range.id\n    _struct_sheet_range.beg_label_comp_id\n    _struct_sheet_range.beg_label_asym_id\n    _struct_sheet_range.beg_label_seq_id\n    _struct_sheet_range.end_label_comp_id\n    _struct_sheet_range.end_label_asym_id\n    _struct_sheet_range.end_label_seq_id\n    _struct_sheet_range.symmetry\n     sheet_2  strand_a   ala  A  10  ala  A  18  1_555\n     sheet_2  strand_b   ala  A 110  ala  A 119  1_555\n     sheet_2  strand_c   ala  A  30  ala  A  41  1_555\n     sheet_2  strand_d1  ala  A  50  ala  A  52  1_555\n     sheet_2  strand_d2  ala  A  90  ala  A  97  1_555\n     sheet_2  strand_e   ala  A  70  ala  A  80  1_555"]},"_struct_sheet_range.beg_label_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _struct_asym.id in the\n               STRUCT_ASYM category."],"_item.name":["_struct_sheet_range.beg_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.beg_label_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_struct_sheet_range.beg_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.beg_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.beg_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.end_label_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _struct_asym.id in the\n               STRUCT_ASYM category."],"_item.name":["_struct_sheet_range.end_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.end_label_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_struct_sheet_range.end_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.end_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.end_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.beg_auth_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.beg_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.beg_auth_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _atom_site.auth_comp_id in\n               the ATOM_SITE category."],"_item.name":["_struct_sheet_range.beg_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.beg_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.beg_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.end_auth_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category.\n"],"_item.name":["_struct_sheet_range.end_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.end_auth_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.end_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.end_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.end_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.id":{"_item_description.description":["              The value of _struct_sheet_range.id must uniquely identify a\n               range in a given sheet in the STRUCT_SHEET_RANGE list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_sheet_range.id","_struct_sheet_hbond.range_id_1","_struct_sheet_hbond.range_id_2","_struct_sheet_order.range_id_1","_struct_sheet_order.range_id_2","_struct_sheet_topology.range_id_1","_struct_sheet_topology.range_id_2"],"_item.category_id":["struct_sheet_range","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_order","struct_sheet_order","struct_sheet_topology","struct_sheet_topology"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_struct_sheet_hbond.range_id_1","_struct_sheet_hbond.range_id_2","_struct_sheet_order.range_id_1","_struct_sheet_order.range_id_2","_struct_sheet_topology.range_id_1","_struct_sheet_topology.range_id_2"],"_item_linked.parent_name":["_struct_sheet_range.id","_struct_sheet_range.id","_struct_sheet_range.id","_struct_sheet_range.id","_struct_sheet_range.id","_struct_sheet_range.id"],"_item_type.code":["code"]},"_struct_sheet_range.sheet_id":{"_item_description.description":["              This data item is a pointer to _struct_sheet.id in the\n               STRUCT_SHEET category."],"_item.name":["_struct_sheet_range.sheet_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.symmetry":{"_item_description.description":["              Describes the symmetry operation that should be applied to the\n               residues delimited by the start and end designators in\n               order to generate the appropriate strand in this sheet."],"_item.name":["_struct_sheet_range.symmetry"],"_item.category_id":["struct_sheet_range"],"_item.mandatory_code":["no"],"_item_type.code":["symop"]},"struct_sheet_topology":{"_category.description":["              Data items in the STRUCT_SHEET_TOPOLOGY category record details\n               about the topology of the residue ranges that form a beta-sheet.\n               All topology links are pairwise and the specified pairs are\n               assumed to be successive in the amino-acid sequence. These\n               data items are useful in describing various simple and complex\n               folds, but they become inadequate when the strands in the sheet\n               come from more than one chain. The\n               STRUCT_SHEET_ORDER data items can be used to describe\n               single- and multiple-chain-containing sheets."],"_category.id":["struct_sheet_topology"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_sheet_topology.sheet_id","_struct_sheet_topology.range_id_1","_struct_sheet_topology.range_id_2"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - simple beta-barrel.","\n    Example 2 - five stranded mixed-sense sheet with one two-piece strand."],"_category_examples.case":["\n    loop_\n    _struct_sheet_topology.sheet_id\n    _struct_sheet_topology.range_id_1\n    _struct_sheet_topology.range_id_2\n    _struct_sheet_topology.offset\n    _struct_sheet_topology.sense\n     sheet_1  strand_a  strand_b  +1  parallel\n     sheet_1  strand_b  strand_c  +1  parallel\n     sheet_1  strand_c  strand_d  +1  parallel\n     sheet_1  strand_d  strand_e  +1  parallel\n     sheet_1  strand_e  strand_f  +1  parallel\n     sheet_1  strand_f  strand_g  +1  parallel\n     sheet_1  strand_g  strand_h  +1  parallel\n     sheet_1  strand_h  strand_a  +1  parallel","\n    loop_\n    _struct_sheet_topology.sheet_id\n    _struct_sheet_topology.range_id_1\n    _struct_sheet_topology.range_id_2\n    _struct_sheet_topology.offset\n    _struct_sheet_topology.sense\n     sheet_2  strand_a   strand_c    +2 anti-parallel\n     sheet_2  strand_c   strand_d1   +1 anti-parallel\n     sheet_2  strand_d1  strand_e    +1 anti-parallel\n     sheet_2  strand_e   strand_d2   -1 anti-parallel\n     sheet_2  strand_d2  strand_b    -2 anti-parallel"]},"_struct_sheet_topology.offset":{"_item_description.description":["              Designates the relative position in the sheet, plus or minus, of\n               the second residue range to the first."],"_item.name":["_struct_sheet_topology.offset"],"_item.category_id":["struct_sheet_topology"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_struct_sheet_topology.range_id_1":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_topology.range_id_1"],"_item.mandatory_code":["yes"]},"_struct_sheet_topology.range_id_2":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_topology.range_id_2"],"_item.mandatory_code":["yes"]},"_struct_sheet_topology.sense":{"_item_description.description":["              A flag to indicate whether the two designated residue ranges are\n               parallel or antiparallel to one another."],"_item.name":["_struct_sheet_topology.sense"],"_item.category_id":["struct_sheet_topology"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["parallel","anti-parallel"]},"_struct_sheet_topology.sheet_id":{"_item_description.description":["              This data item is a pointer to _struct_sheet.id in the\n               STRUCT_SHEET category."],"_item.name":["_struct_sheet_topology.sheet_id"],"_item.mandatory_code":["yes"]},"struct_site":{"_category.description":["              Data items in the STRUCT_SITE category record details about\n               portions of the structure that contribute to structurally\n               relevant sites (e.g. active sites, substrate-binding subsites,\n               metal-coordination sites)."],"_category.id":["struct_site"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_site.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_site.id\n    _struct_site.details\n     'P2 site C'\n    ; residues with a contact < 3.7 \\%A to an atom in the P2\n      moiety of the inhibitor in the conformation with\n      _struct_asym.id = C\n    ;\n     'P2 site D'\n    ; residues with a contact < 3.7 \\%A to an atom in the P1\n      moiety of the inhibitor in the conformation with\n      _struct_asym.id = D)\n    ;"]},"_struct_site.details":{"_item_description.description":["              A description of special aspects of the site."],"_item.name":["_struct_site.details"],"_item.category_id":["struct_site"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_site.id":{"_item_description.description":["              The value of _struct_site.id must uniquely identify a record in\n               the STRUCT_SITE list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_site.id","_struct_site_gen.site_id","_struct_site_keywords.site_id","_struct_site_view.site_id"],"_item.category_id":["struct_site","struct_site_gen","struct_site_keywords","struct_site_view"],"_item.mandatory_code":["yes","yes","yes","yes"],"_item_linked.child_name":["_struct_site_gen.site_id","_struct_site_keywords.site_id","_struct_site_view.site_id"],"_item_linked.parent_name":["_struct_site.id","_struct_site.id","_struct_site.id"],"_item_type.code":["line"]},"struct_site_gen":{"_category.description":["              Data items in the STRUCT_SITE_GEN category record details about\n               the generation of portions of the structure that contribute to\n               structurally relevant sites."],"_category.id":["struct_site_gen"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_site_gen.id","_struct_site_gen.site_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_site_gen.id\n    _struct_site_gen.site_id\n    _struct_site_gen.label_comp_id\n    _struct_site_gen.label_asym_id\n    _struct_site_gen.label_seq_id\n    _struct_site_gen.symmetry\n    _struct_site_gen.details\n      1  1  VAL  A   32  1_555  .\n      2  1  ILE  A   47  1_555  .\n      3  1  VAL  A   82  1_555  .\n      4  1  ILE  A   84  1_555  .\n      5  2  VAL  B  232  1_555  .\n      6  2  ILE  B  247  1_555  .\n      7  2  VAL  B  282  1_555  .\n      8  2  ILE  B  284  1_555  ."]},"_struct_site_gen.details":{"_item_description.description":["              A description of special aspects of the symmetry generation of\n               this portion of the structural site."],"_item.name":["_struct_site_gen.details"],"_item.category_id":["struct_site_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The zinc atom lies on a special position;\n                                  application of symmetry elements to generate\n                                  the insulin hexamer will generate excess zinc\n                                  atoms, which must be removed by hand."]},"_struct_site_gen.id":{"_item_description.description":["              The value of _struct_site_gen.id must uniquely identify a record\n               in the STRUCT_SITE_GEN list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_site_gen.id"],"_item.category_id":["struct_site_gen"],"_item.mandatory_code":["yes"],"_item_type.code":["line"]},"_struct_site_gen.label_alt_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_site_gen.label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.label_asym_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.label_atom_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_struct_site_gen.label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.label_comp_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.label_seq_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.auth_asym_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_site_gen.auth_atom_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_site_gen.auth_comp_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_site_gen.auth_seq_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_site_gen.site_id":{"_item_description.description":["              This data item is a pointer to _struct_site.id in the STRUCT_SITE\n               category."],"_item.name":["_struct_site_gen.site_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.symmetry":{"_item_description.description":["              Describes the symmetry operation that should be applied to the\n               atom set specified by _struct_site_gen.label* to generate a\n               portion of the site."],"_item.name":["_struct_site_gen.symmetry"],"_item.category_id":["struct_site_gen"],"_item.mandatory_code":["no"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"struct_site_keywords":{"_category.description":["              Data items in the STRUCT_SITE_KEYWORDS category record\n               keywords describing the site."],"_category.id":["struct_site_keywords"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_site_keywords.site_id","_struct_site_keywords.text"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_site_keywords.site_id\n    _struct_site_keywords.text\n     'P2 site C'  'binding site'\n     'P2 site C'  'binding pocket'\n     'P2 site C'  'P2 site'\n     'P2 site C'  'P2 pocket'\n     'P2 site D'  'binding site'\n     'P2 site D'  'binding pocket'\n     'P2 site D'  'P2 site'\n     'P2 site D'  'P2 pocket'"]},"_struct_site_keywords.site_id":{"_item_description.description":["              This data item is a pointer to _struct_site.id in the STRUCT_SITE\n               category."],"_item.name":["_struct_site_keywords.site_id"],"_item.mandatory_code":["yes"]},"_struct_site_keywords.text":{"_item_description.description":["              Keywords describing this site."],"_item.name":["_struct_site_keywords.text"],"_item.category_id":["struct_site_keywords"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["active site","binding pocket","Ca coordination"]},"struct_site_view":{"_category.description":["              Data items in the STRUCT_SITE_VIEW category record details\n               about how to draw and annotate an informative view of the\n               site."],"_category.id":["struct_site_view"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_site_view.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on NDB structure GDL001 by Coll, Aymami,\n                Van Der Marel, Van Boom, Rich & Wang\n                [Biochemistry (1989), 28, 310-320]."],"_category_examples.case":["\n    _struct_site_view.id                    1\n    _struct_site_view.rot_matrix[1][1]      0.132\n    _struct_site_view.rot_matrix[1][2]      0.922\n    _struct_site_view.rot_matrix[1][3]     -0.363\n    _struct_site_view.rot_matrix[2][1]      0.131\n    _struct_site_view.rot_matrix[2][2]     -0.380\n    _struct_site_view.rot_matrix[2][3]     -0.916\n    _struct_site_view.rot_matrix[3][1]     -0.982\n    _struct_site_view.rot_matrix[3][2]      0.073\n    _struct_site_view.rot_matrix[3][3]     -0.172\n    _struct_site_view.details\n    ; This view highlights the site of ATAT-Netropsin\n      interaction.\n    ;"]},"_struct_site_view.details":{"_item_description.description":["              A description of special aspects of this view of the\n               site. This data item can be used as a figure legend."],"_item.name":["_struct_site_view.details"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The active site has been oriented with the\n                                  specificity pocket on the right and the active\n                                  site machinery on the left."]},"_struct_site_view.id":{"_item_description.description":["              The value of _struct_site_view.id must uniquely identify a\n               record in the STRUCT_SITE_VIEW list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_site_view.id"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["Figure 1","unliganded enzyme","view down enzyme active site"]},"_struct_site_view.rot_matrix[1][1]":{"_item_description.description":["              The [1][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[1][1]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[1][2]":{"_item_description.description":["              The [1][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[1][2]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[1][3]":{"_item_description.description":["              The [1][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[1][3]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[2][1]":{"_item_description.description":["              The [2][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[2][1]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[2][2]":{"_item_description.description":["              The [2][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[2][2]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[2][3]":{"_item_description.description":["              The [2][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[2][3]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[3][1]":{"_item_description.description":["              The [3][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[3][1]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[3][2]":{"_item_description.description":["              The [3][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[3][2]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[3][3]":{"_item_description.description":["              The [3][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category an orientation useful for visualizing\n               the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[3][3]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.site_id":{"_item_description.description":["              This data item is a pointer to _struct_site.id in the STRUCT_SITE\n               category."],"_item.name":["_struct_site_view.site_id"],"_item.mandatory_code":["yes"]},"symmetry":{"_category.description":["              Data items in the SYMMETRY category record details about the\n               space-group symmetry."],"_category.id":["symmetry"],"_category.mandatory_code":["no"],"_category_key.name":["_symmetry.entry_id"],"_category_group.id":["inclusive_group","symmetry_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _symmetry.entry_id                     '5HVP'\n    _symmetry.cell_setting                 orthorhombic\n    _symmetry.Int_Tables_number            18\n    _symmetry.space_group_name_H-M         'P 21 21 2'"]},"_symmetry.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_symmetry.entry_id"],"_item.mandatory_code":["yes"]},"_symmetry.cell_setting":{"_item_description.description":["              The cell settings for this space-group symmetry."],"_item.name":["_symmetry.cell_setting"],"_item.category_id":["symmetry"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_symmetry_cell_setting"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["triclinic","monoclinic","orthorhombic","tetragonal","rhombohedral","trigonal","hexagonal","cubic"]},"_symmetry.int_tables_number":{"_item_description.description":["              Space-group number from International Tables for Crystallography\n               Vol. A (2002)."],"_item.name":["_symmetry.Int_Tables_number"],"_item.category_id":["symmetry"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_symmetry_Int_Tables_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_symmetry.space_group_name_hall":{"_item_description.description":["              Space-group symbol as described by Hall (1981). This symbol\n               gives the space-group setting explicitly. Leave spaces between\n               the separate components of the symbol.\n\n               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum\n               (1981) A37, 921."],"_item.name":["_symmetry.space_group_name_Hall"],"_item.category_id":["symmetry"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_symmetry_space_group_name_Hall"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["-P 2ac 2n","-R 3 2\"","P 61 2 2 (0 0 -1)"]},"_symmetry.space_group_name_h-m":{"_item_description.description":["              Hermann-Mauguin space-group symbol. Note that the\n               Hermann-Mauguin symbol does not necessarily contain complete\n               information about the symmetry and the space-group origin. If\n               used, always supply the FULL symbol from International Tables\n               for Crystallography Vol. A (2002) and indicate the origin and\n               the setting if it is not implicit. If there is any doubt that\n               the equivalent positions can be uniquely deduced from this\n               symbol, specify the  _symmetry_equiv.pos_as_xyz or\n               _symmetry.space_group_name_Hall  data items as well. Leave\n               spaces between symbols referring to\n               different axes."],"_item.name":["_symmetry.space_group_name_H-M"],"_item.category_id":["symmetry"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_symmetry_space_group_name_H-M"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["P 1 21/m 1","P 2/n 2/n 2/n (origin at -1)","R -3 2/m"]},"symmetry_equiv":{"_category.description":["              Data items in the SYMMETRY_EQUIV category list the\n               symmetry-equivalent positions for the space group."],"_category.id":["symmetry_equiv"],"_category.mandatory_code":["no"],"_category_key.name":["_symmetry_equiv.id"],"_category_group.id":["inclusive_group","symmetry_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _symmetry_equiv.id\n    _symmetry_equiv.pos_as_xyz\n      1  '+x,+y,+z'\n      2  '-x,-y,z'\n      3  '1/2+x,1/2-y,-z'\n      4  '1/2-x,1/2+y,-z'"]},"_symmetry_equiv.id":{"_item_description.description":["              The value of _symmetry_equiv.id must uniquely identify\n               a record in the SYMMETRY_EQUIV category.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_symmetry_equiv.id"],"_item.category_id":["symmetry_equiv"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_symmetry_equiv_pos_site_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"]},"_symmetry_equiv.pos_as_xyz":{"_item_description.description":["              Symmetry-equivalent position in the 'xyz' representation. Except\n               for the space group P1, these data will be repeated in a loop.\n               The format of the data item is as per International Tables for\n               Crystallography Vol. A (2002). All equivalent positions should\n               be entered, including those for lattice centring and a centre of\n               symmetry, if present."],"_item.name":["_symmetry_equiv.pos_as_xyz"],"_item.category_id":["symmetry_equiv"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_symmetry_equiv_pos_as_xyz"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["-y+x,-y,1/3+z"]},"_atom_site.adp_type":{"_item_description.description":["              A standard code used to describe the type of atomic displacement\n               parameters used for the site."],"_item.name":["_atom_site.adp_type"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_atom_site.thermal_displace_type"],"_item_related.function_code":["alternate"],"_item_enumeration.value":["Uani","Uiso","Uovl","Umpe","Bani","Biso","Bovl"],"_item_enumeration.detail":["anisotropic Uij","isotropic U","overall U","multipole expansion U","anisotropic Bij","isotropic B","overall B"],"_item_aliases.alias_name":["_atom_site_adp_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_site.refinement_flags":{"_item_description.description":["           A concatenated series of single-letter codes which indicate the\n            refinement restraints or constraints applied to this site.  This\n            item should not be used.  It has been replaced by\n            _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is\n            retained in this dictionary only to provide compatibility with\n            old CIFs."],"_item.name":["_atom_site.refinement_flags"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_atom_site.refinement_flags_posn","_atom_site.refinement_flags_adp","_atom_site.refinement_flags_occupancy"],"_item_related.function_code":["replaces","replaces","replaces"],"_item_enumeration.value":[false,"S","G","R","D","T","U","P"],"_item_enumeration.detail":["no refinement constraints","special-position constraint on site","rigid-group refinement of site","riding-atom site attached to non-riding atom","distance or angle restraint on site","thermal displacement constraints","Uiso or Uij restraint (rigid bond)","partial occupancy constraint"],"_item_aliases.alias_name":["_atom_site_refinement_flags"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_site.refinement_flags_adp":{"_item_description.description":["              A code which indicates the refinement restraints or constraints\n               applied to the atomic displacement parameters of this site."],"_item.name":["_atom_site.refinement_flags_adp"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_atom_site.refinement_flags_posn"],"_item_related.function_code":["alternate"],"_item_enumeration.value":[false,"T","U","TU"],"_item_enumeration.detail":["no constraints on atomic displacement parameters","special-position constraints on atomic displacement parameters","Uiso or Uij restraint (rigid bond)","both constraints applied"],"_item_aliases.alias_name":["_atom_site_refinement_flags_adp"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_site.refinement_flags_occupancy":{"_item_description.description":["              A code which indicates that refinement restraints or\n               constraints were applied to the occupancy of this site."],"_item.name":["_atom_site.refinement_flags_occupancy"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_atom_site.refinement_flags_posn"],"_item_related.function_code":["alternate"],"_item_enumeration.value":[false,"P"],"_item_enumeration.detail":["no constraints on site-occupancy parameters","site-occupancy constraint"],"_item_aliases.alias_name":["_atom_site_refinement_flags_occupancy"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_site.refinement_flags_posn":{"_item_description.description":["              A code which indicates the refinement restraints or constraints\n               applied to the positional coordinates of this site."],"_item.name":["_atom_site.refinement_flags_posn"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_atom_site.refinement_flags_posn"],"_item_related.function_code":["alternate"],"_item_enumeration.value":[false,"D","G","R","S","DG","DR","DS","GR","GS","RS","DGR","DGS","DRS","GRS","DGRS"],"_item_enumeration.detail":["no constraints on  positional coordinates","distance or angle restraint on positional coordinates","rigid-group refinement of positional coordinates","riding-atom site attached to non-riding atom","special-position constraint on positional coordinates","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints"],"_item_aliases.alias_name":["_atom_site_refinement_flags_posn"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_sites.special_details":{"_item_description.description":["              Additional information about the atomic coordinates not coded\n               elsewhere in the CIF."],"_item.name":["_atom_sites.special_details"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_aliases.alias_name":["_atom_sites_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_type.scat_dispersion_source":{"_item_description.description":["              Reference to the source of the real and imaginary dispersion\n               corrections for scattering factors used for this atom type."],"_item.name":["_atom_type.scat_dispersion_source"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["International Tables Vol. IV Table 2.3.1"],"_item_aliases.alias_name":["_atom_type_scat_dispersion_source"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"audit_link":{"_category.description":["              Data items in the AUDIT_LINK category record details about the\n               relationships between data blocks in the current CIF."],"_category.id":["audit_link"],"_category.mandatory_code":["no"],"_category_key.name":["_audit_link.block_code","_audit_link.block_description"],"_category_examples.case":["\n    loop_\n    _audit_link.block_code\n    _audit_link.block_description\n       .             'discursive text of paper with two structures'\n       morA_(1)      'structure 1 of 2'\n       morA_(2)      'structure 2 of 2'","\n    loop_\n    _audit_link.block_code\n    _audit_link.block_description\n       .        'publication details'\n       KSE_COM  'experimental data common to ref./mod. structures'\n       KSE_REF  'reference structure'\n       KSE_MOD  'modulated structure'"],"_category_examples.detail":["\n    Example 1 - multiple structure paper, as illustrated\n                in A Guide to CIF for Authors (1995). IUCr: Chester.","\n    Example 2 - example file for the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."]},"_audit_link.block_code":{"_item_description.description":["              The value of _audit_block.code associated with a data block\n               in the current file related to the current data block. The\n               special value '.' may be used to refer to the current data\n               block for completeness."],"_item.name":["_audit_link.block_code"],"_item.category_id":["audit_link"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_aliases.alias_name":["_audit_link_block_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_audit_link.block_description":{"_item_description.description":["              A textual description of the relationship of the referenced\n               data block to the current one."],"_item.name":["_audit_link.block_description"],"_item.category_id":["audit_link"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_aliases.alias_name":["_audit_link_block_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_angle_alpha":{"_item_description.description":["              The angle (recip-alpha) defining the reciprocal cell in degrees.\n               (recip-alpha), (recip-alpha) and (recip-alpha) related to the\n               angles in the real cell by:\n\n               cos(recip-alpha)\n                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]\n\n               cos(recip-beta)\n                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]\n\n               cos(recip-gamma)\n                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_angle_alpha"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0","180.0"],"_item_range.maximum":["0.0","180.0","180.0"],"_item_default.value":["90.0"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_alpha_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_angle_alpha"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_angle_beta":{"_item_description.description":["              The angle (recip-beta) defining the reciprocal cell in degrees.\n               (recip-alpha), (recip-alpha) and (recip-alpha) related to the\n               angles in the real cell by:\n\n               cos(recip-alpha)\n                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]\n\n               cos(recip-beta)\n                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]\n\n               cos(recip-gamma)\n                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_angle_beta"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0","180.0"],"_item_range.maximum":["0.0","180.0","180.0"],"_item_default.value":["90.0"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_beta_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_angle_beta"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_angle_gamma":{"_item_description.description":["              The angle (recip-gamma) defining the reciprocal cell in degrees.\n               (recip-alpha), (recip-alpha) and (recip-alpha) related to the\n               angles in the real cell by:\n\n               cos(recip-alpha)\n                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]\n\n               cos(recip-beta)\n                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]\n\n               cos(recip-gamma)\n                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_angle_gamma"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0","180.0"],"_item_range.maximum":["0.0","180.0","180.0"],"_item_default.value":["90.0"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_gamma_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_angle_gamma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_angle_alpha_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_angle_alpha."],"_item.name":["_cell.reciprocal_angle_alpha_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_alpha"],"_item_related.function_code":["associated_value"]},"_cell.reciprocal_angle_beta_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_angle_beta."],"_item.name":["_cell.reciprocal_angle_beta_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_beta"],"_item_related.function_code":["associated_value"]},"_cell.reciprocal_angle_gamma_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_angle_gamma."],"_item.name":["_cell.reciprocal_angle_gamma_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_gamma"],"_item_related.function_code":["associated_value"]},"_cell.reciprocal_length_a":{"_item_description.description":["              The reciprocal cell length (recip-a) in inverse Angstroms.\n              (recip-a), (recip-b) and (recip-c) are related to the real cell\n              by the following equation:\n\n               recip-a = b*c*sin(alpha)/V\n\n               recip-b = c*a*sin(beta)/V\n\n               recip-c = a*b*sin(gamma)/V\n\n               where V is the cell volume.\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_length_a"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["reciprocal_angstroms"],"_item_type_conditions.code":["esd"],"_item_related.related_name":["_cell.reciprocal_length_a_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_length_a"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_length_b":{"_item_description.description":["              The reciprocal cell length (recip-b) in inverse Angstroms.\n              (recip-a), (recip-b) and (recip-c) are related to the real cell\n              by the following equation:\n\n               recip-a = b*c*sin(alpha)/V\n\n               recip-b = c*a*sin(beta)/V\n\n               recip-c = a*b*sin(gamma)/V\n\n               where V is the cell volume.\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_length_b"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["reciprocal_angstroms"],"_item_type_conditions.code":["esd"],"_item_related.related_name":["_cell.reciprocal_length_b_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_length_b"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_length_c":{"_item_description.description":["              The reciprocal cell length (recip-c) in inverse Angstroms.\n              (recip-a), (recip-b) and (recip-c) are related to the real cell\n              by the following equation:\n\n               recip-a = b*c*sin(alpha)/V\n\n               recip-b = c*a*sin(beta)/V\n\n               recip-c = a*b*sin(gamma)/V\n\n               where V is the cell volume.\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_length_c"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["reciprocal_angstroms"],"_item_type_conditions.code":["esd"],"_item_related.related_name":["_cell.reciprocal_length_c_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_length_c"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_length_a_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_length_a."],"_item.name":["_cell.reciprocal_length_a_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["reciprocal_angstroms"],"_item_related.related_name":["_cell.reciprocal_length_a"],"_item_related.function_code":["associated_value"]},"_cell.reciprocal_length_b_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_length_b."],"_item.name":["_cell.reciprocal_length_b_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["reciprocal_angstroms"],"_item_related.related_name":["_cell.reciprocal_length_b"],"_item_related.function_code":["associated_value"]},"_cell.reciprocal_length_c_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_length_c."],"_item.name":["_cell.reciprocal_length_c_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["reciprocal_angstroms"],"_item_related.related_name":["_cell.reciprocal_length_c"],"_item_related.function_code":["associated_value"]},"_chemical.absolute_configuration":{"_item_description.description":["              Necessary conditions for the assignment of\n               _chemical.absolute_configuration are given by H. D. Flack and\n               G. Bernardinelli (1999, 2000).\n\n               Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55,\n                       908-915. (http://www.iucr.org/paper?sh0129)\n                    Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst.\n                       33, 1143-1148. (http://www.iucr.org/paper?ks0021)"],"_item.name":["_chemical.absolute_configuration"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_enumeration.value":["rm","ad","rmad","syn","unk",false],"_item_enumeration.detail":["                                        absolute configuration established by\n                                         the structure determination of a\n                                         compound containing a chiral reference\n                                         molecule of known absolute\n                                         configuration","                                        absolute configuration established by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal","                                        absolute configuration established by\n                                         the structure determination of a\n                                         compound containing a chiral reference\n                                         molecule of known absolute\n                                         configuration and confirmed by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal","                                        absolute configuration has not been\n                                         established by anomalous-dispersion\n                                         effects in diffraction measurements on\n                                         the crystal. The enantiomer has been\n                                         assigned by reference to an unchanging\n                                         chiral centre in the synthetic\n                                         procedure","                                        absolute configuration is unknown,\n                                         there being no firm chemical evidence\n                                         for its assignment to hand and it\n                                         having not been established by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal. An arbitrary choice of\n                                         enantiomer has been made","inapplicable"],"_item_aliases.alias_name":["_chemical_absolute_configuration"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.melting_point_gt":{"_item_description.description":["              A temperature in kelvins above\n               which the melting point (the temperature at which the\n               crystalline solid changes to a liquid) lies.\n               _chemical.melting_point_gt and _chemical.melting_point_lt\n               allow a range of temperatures to be given.\n\n               _chemical.melting_point should always be used in preference\n               to these two items whenever possible."],"_item.name":["_chemical.melting_point_gt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_chemical.melting_point"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_aliases.alias_name":["_chemical_melting_point_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.melting_point_lt":{"_item_description.description":["              A temperature in kelvins below which the melting point (the\n               temperature at which the crystalline solid changes to a liquid)\n               lies. _chemical.melting_point_gt and _chemical.melting_point_lt\n               allow a range of temperatures to be given.\n\n               _chemical.melting_point should always be used in preference\n               to these two items whenever possible."],"_item.name":["_chemical.melting_point_lt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_chemical.melting_point"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_aliases.alias_name":["_chemical_melting_point_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.optical_rotation":{"_item_description.description":["              The optical rotation in solution of the compound is\n               specified in the following format:\n                    '[\\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'\n               where:\n                 TEMP is the temperature of the measurement in degrees\n                      Celsius,\n                 WAVE is an indication of the wavelength of the light\n                      used for the measurement,\n                 CONC is the concentration of the solution given as the\n                      mass of the substance in g in 100 ml of solution,\n                 SORT is the signed value (preceded by a + or a - sign)\n                      of 100.\\a/(l.c), where \\a is the signed optical\n                      rotation in degrees measured in a cell of length l in\n                      dm and c is the value of CONC as defined above, and\n                 SOLV is the chemical formula of the solvent."],"_item.name":["_chemical.optical_rotation"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["[\\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)"],"_item_aliases.alias_name":["_chemical_optical_rotation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.properties_biological":{"_item_description.description":["              A free-text description of the biological properties of the\n               material."],"_item.name":["_chemical.properties_biological"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["              diverse biological activities including use as a\n               laxative and strong antibacterial activity against\n               S. aureus and weak activity against\n               cyclooxygenase-1 (COX-1)","              antibiotic activity against Bacillus subtilis\n               (ATCC 6051) but no significant activity against\n               Candida albicans (ATCC 14053), Aspergillus flavus\n               (NRRL 6541) and Fusarium verticillioides (NRRL\n               25457)","              weakly potent lipoxygenase nonredox inhibitor","              no influenza A virus sialidase inhibitory and\n               plaque reduction activities","              low toxicity against Drosophila melanogaster"],"_item_aliases.alias_name":["_chemical_properties_biological"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.properties_physical":{"_item_description.description":["    A free-text description of the physical properties of the material."],"_item.name":["_chemical.properties_physical"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["air-sensitive","moisture-sensitive","hygroscopic","deliquescent","oxygen-sensitive","photo-sensitive","pyrophoric","semiconductor","ferromagnetic at low temperature","paramagnetic and thermochromic"],"_item_aliases.alias_name":["_chemical_properties_physical"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_decomposition":{"_item_description.description":["              The temperature in kelvins at which the solid decomposes."],"_item.name":["_chemical.temperature_decomposition"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_examples.case":["350"],"_item_related.related_name":["_chemical.temperature_decomposition_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_chemical_temperature_decomposition"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_decomposition_esd":{"_item_description.description":["              The estimated standard deviation of\n               _chemical.temperature_decomposition."],"_item.name":["_chemical.temperature_decomposition_esd"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_decomposition"],"_item_related.function_code":["associated_value"]},"_chemical.temperature_decomposition_gt":{"_item_description.description":["              A temperature in kelvins above which the solid is known to\n               decompose. _chemical.temperature_decomposition_gt and\n               _chemical.temperature_decomposition_lt allow\n               a range of temperatures to be given.\n\n               _chemical.temperature_decomposition should always be used in\n               preference to these two items whenever possible."],"_item.name":["_chemical.temperature_decomposition_gt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_decomposition"],"_item_related.function_code":["alternate"],"_item_examples.case":["350"],"_item_aliases.alias_name":["_chemical_temperature_decomposition_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_decomposition_lt":{"_item_description.description":["              A temperature in kelvins below which the solid is known to\n              decompose. _chemical.temperature_decomposition_gt and\n               _chemical.temperature_decomposition_lt allow\n               a range of temperatures to be given.\n\n               _chemical.temperature_decomposition should always be used in\n               preference to these two items whenever possible."],"_item.name":["_chemical.temperature_decomposition_lt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_decomposition"],"_item_related.function_code":["alternate"],"_item_examples.case":["350"],"_item_aliases.alias_name":["_chemical_temperature_decomposition_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_sublimation":{"_item_description.description":["              The temperature in kelvins at which the solid sublimes."],"_item.name":["_chemical.temperature_sublimation"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_examples.case":["350"],"_item_related.related_name":["_chemical.temperature_sublimation_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_chemical_temperature_sublimation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_sublimation_esd":{"_item_description.description":["              The estimated standard deviation of\n               _chemical.temperature_sublimation."],"_item.name":["_chemical.temperature_sublimation_esd"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_sublimation"],"_item_related.function_code":["associated_value"]},"_chemical.temperature_sublimation_gt":{"_item_description.description":["             A temperature in kelvins above which the solid is known to\n              sublime. _chemical.temperature_sublimation_gt and\n              _chemical.temperature_sublimation_lt allow a\n              range of temperatures to be given.\n\n              _chemical.temperature_sublimation should always be used in\n              preference to these two items whenever possible."],"_item.name":["_chemical.temperature_sublimation_gt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_sublimation"],"_item_related.function_code":["alternate"],"_item_examples.case":["350"],"_item_aliases.alias_name":["_chemical_temperature_sublimation_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_sublimation_lt":{"_item_description.description":["             A temperature in kelvins below which the solid is known to\n              sublime. _chemical.temperature_sublimation_gt and\n              _chemical.temperature_sublimation_lt allow a\n              range of temperatures to be given.\n\n              _chemical.temperature_sublimation should always be used in\n              preference to these two items whenever possible."],"_item.name":["_chemical.temperature_sublimation_lt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_sublimation"],"_item_related.function_code":["alternate"],"_item_examples.case":["350"],"_item_aliases.alias_name":["_chemical_temperature_sublimation_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_citation.database_id_csd":{"_item_description.description":["           Identifier ('refcode') of the database record in the Cambridge\n            Structural Database that contains details of the cited structure."],"_item.name":["_citation.database_id_CSD"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_examples.case":["LEKKUH"],"_item_aliases.alias_name":["_citation_database_id_CSD"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.csd_history":{"_item_description.description":["              A history of changes made by the Cambridge Crystallographic Data\n               Centre and incorporated into the Cambridge Structural Database\n               (CSD)."],"_item.name":["_database.CSD_history"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_aliases.alias_name":["_database_CSD_history"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_cas":{"_item_description.description":["              The code assigned by Chemical Abstracts."],"_item.name":["_database.code_CAS"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_CAS"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_csd":{"_item_description.description":["              The code assigned by the Cambridge Structural Database."],"_item.name":["_database.code_CSD"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_CSD"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_icsd":{"_item_description.description":["              The code assigned by the Inorganic Crystal Structure\n               Database."],"_item.name":["_database.code_ICSD"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_ICSD"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_mdf":{"_item_description.description":["              The code assigned by the Metals Data File."],"_item.name":["_database.code_MDF"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_MDF"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_nbs":{"_item_description.description":["              The code assigned by the NBS (NIST) Crystal Data Database."],"_item.name":["_database.code_NBS"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_NBS"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_pdb":{"_item_description.description":["              The code assigned by the Protein Data Bank."],"_item.name":["_database.code_PDB"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_PDB"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_pdf":{"_item_description.description":["              The code assigned by the Powder Diffraction File (JCPDS/ICDD)."],"_item.name":["_database.code_PDF"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_PDF"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_depnum_ccdc_fiz":{"_item_description.description":["              Deposition numbers assigned by the Fachinformationszentrum\n               Karlsruhe (FIZ) to files containing structural information\n               archived by the Cambridge Crystallographic Data Centre (CCDC)."],"_item.name":["_database.code_depnum_ccdc_fiz"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_depnum_ccdc_fiz"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_depnum_ccdc_journal":{"_item_description.description":["              Deposition numbers assigned by various journals to files\n               containing structural information archived by the Cambridge\n               Crystallographic Data Centre (CCDC)."],"_item.name":["_database.code_depnum_ccdc_journal"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_depnum_ccdc_journal"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_depnum_ccdc_archive":{"_item_description.description":["              Deposition numbers assigned by the Cambridge Crystallographic\n               Data Centre (CCDC) to files containing structural information\n               archived by the CCDC."],"_item.name":["_database.code_depnum_ccdc_archive"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_depnum_ccdc_archive"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn.ambient_pressure":{"_item_description.description":["              The mean hydrostatic pressure in kilopascals at which the\n               intensities were measured."],"_item.name":["_diffrn.ambient_pressure"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kilopascals"],"_item_related.related_name":["_diffrn.ambient_pressure_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_diffrn_ambient_pressure"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn.ambient_pressure_esd":{"_item_description.description":["              The estimated standard deviation of _diffrn.ambient_pressure."],"_item.name":["_diffrn.ambient_pressure_esd"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["kilopascals"],"_item_related.related_name":["_diffrn.ambient_pressure"],"_item_related.function_code":["associated_value"]},"_diffrn.ambient_pressure_gt":{"_item_description.description":["              The mean hydrostatic pressure in kilopascals above which\n               the intensities were measured. _diffrn.ambient_pressure_gt and\n               _diffrn.ambient_pressure_lt allow a pressure range to be given.\n\n               _diffrn.ambient_pressure should always be used in\n               preference to these two items whenever possible."],"_item.name":["_diffrn.ambient_pressure_gt"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn.ambient_pressure"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kilopascals"],"_item_aliases.alias_name":["_diffrn_ambient_pressure_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn.ambient_pressure_lt":{"_item_description.description":["              The mean hydrostatic pressure in kilopascals below which\n               the intensities were measured. _diffrn.ambient_pressure_gt and\n               _diffrn.ambient_pressure_lt allow a pressure range to be given.\n\n               _diffrn.ambient_pressure should always be used in\n               preference to these two items whenever possible."],"_item.name":["_diffrn.ambient_pressure_lt"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn.ambient_pressure"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kilopascals"],"_item_aliases.alias_name":["_diffrn_ambient_pressure_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn.ambient_temp_gt":{"_item_description.description":["             The mean temperature in kelvins above which the intensities were\n              measured.  _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt\n              allow a range of temperatures to be given.\n\n              _diffrn.ambient_temp should always be used in preference\n              to these two items whenever possible."],"_item.name":["_diffrn.ambient_temp_gt"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn.ambient_temp"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_aliases.alias_name":["_diffrn_ambient_temperature_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn.ambient_temp_lt":{"_item_description.description":["             The mean temperature in kelvins below which the intensities were\n              measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt\n              allow a range of temperatures to be given.\n\n              _diffrn.ambient_temp should always be used in preference\n              to these two items whenever possible."],"_item.name":["_diffrn.ambient_temp_lt"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn.ambient_temp"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_aliases.alias_name":["_diffrn_ambient_temperature_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_attenuator.material":{"_item_description.description":["              Material from which the attenuator is made."],"_item.name":["_diffrn_attenuator.material"],"_item.category_id":["diffrn_attenuator"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_aliases.alias_name":["_diffrn_attenuator_material"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_detector.area_resol_mean":{"_item_description.description":["              The resolution of an area detector, in pixels/mm."],"_item.name":["_diffrn_detector.area_resol_mean"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["pixels_per_millimetre"],"_item_aliases.alias_name":["_diffrn_detector_area_resol_mean"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_detector.dtime":{"_item_description.description":["              The deadtime in microseconds of the detector used to measure\n               the diffraction intensities."],"_item.name":["_diffrn_detector.dtime"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_detector_dtime"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_refln.class_code":{"_item_description.description":["              The code identifying the class to which this reflection has\n               been assigned. This code must match a value of\n               _diffrn_reflns_class.code. Reflections may be grouped into\n               classes for a variety of purposes. For example, for modulated\n               structures each reflection class may be defined by the\n               number m=sum|m~i~|, where the m~i~ are the integer coefficients\n               that, in addition to h,k,l, index the corresponding diffraction\n               vector in the basis defined for the reciprocal lattice."],"_item.name":["_diffrn_refln.class_code"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_aliases.alias_name":["_diffrn_refln_class_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_refln.intensity_u":{"_item_description.description":["              Standard uncertainty of the net intensity calculated from\n               the diffraction counts after the attenuator and standard\n               scales have been applied."],"_item.name":["_diffrn_refln.intensity_u"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn_refln.intensity_sigma"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_refln_intensity_u"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns.av_uneti/neti":{"_item_description.description":["              Measure [sum u(net I)|/sum|net I|] for all measured reflections."],"_item.name":["_diffrn_reflns.av_unetI/netI"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_reflns_av_unetI/netI"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"diffrn_reflns_class":{"_category.description":["              Data items in the DIFFRN_REFLNS_CLASS category record details\n               about the classes of reflections measured in the diffraction\n               experiment."],"_category.id":["diffrn_reflns_class"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_reflns_class.code"],"_category_examples.case":["\n    loop_\n        _diffrn_reflns_class.number\n        _diffrn_reflns_class.d_res_high\n        _diffrn_reflns_class.d_res_low\n        _diffrn_reflns_class.av_R_eq\n        _diffrn_reflns_class.code\n        _diffrn_reflns_class.description\n               1580 0.551 6.136 0.015 'Main' 'm=0; main reflections'\n               1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites'"],"_category_examples.detail":["\n    Example 1 - example corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~. Each reflection class is\n                defined by the number m=sum|m~i~|, where the m~i~ are the\n                integer coefficients that, in addition to h,k,l, index the\n                corresponding diffraction vector in the basis defined for\n                the reciprocal lattice."]},"_diffrn_reflns_class.av_r_eq":{"_item_description.description":["              For each reflection class, the residual\n               [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections\n               used to calculate the average intensity av(I). The av|del(I)|\n               term is the average absolute difference between av(I) and the\n               individual intensities."],"_item.name":["_diffrn_reflns_class.av_R_eq"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_reflns_class_av_R_eq"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.av_sgi/i":{"_item_description.description":["         Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities\n          in a reflection class."],"_item.name":["_diffrn_reflns_class.av_sgI/I"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn_reflns_class.av_uI/I"],"_item_related.function_code":["replaces"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_reflns_class_av_sgI/I"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.av_ui/i":{"_item_description.description":["              Measure [sum|u(net I)|/sum|net I|] for all measured intensities\n               in a reflection class."],"_item.name":["_diffrn_reflns_class.av_uI/I"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn_reflns_class.av_sgI/I"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_reflns_class_av_uI/I"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.code":{"_item_description.description":["              The code identifying a certain reflection class."],"_item.name":["_diffrn_reflns_class.code"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_examples.case":["1","m1","s2"],"_item_aliases.alias_name":["_diffrn_reflns_class_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.description":{"_item_description.description":["              Description of each reflection class."],"_item.name":["_diffrn_reflns_class.description"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["m=1 first order satellites","H0L0 common projection reflections"],"_item_aliases.alias_name":["_diffrn_reflns_class_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.d_res_high":{"_item_description.description":["              The smallest value in angstroms for the interplanar\n               spacings for the reflections in each measured reflection class.\n               This is called the highest resolution for this reflection class."],"_item.name":["_diffrn_reflns_class.d_res_high"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_diffrn_reflns_class_d_res_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.d_res_low":{"_item_description.description":["              The largest value in angstroms of the interplanar\n               spacings for the reflections for each measured reflection class.\n               This is called the lowest resolution for this reflection class."],"_item.name":["_diffrn_reflns_class.d_res_low"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_diffrn_reflns_class_d_res_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.number":{"_item_description.description":["              The total number of measured intensities for each reflection\n               class, excluding the systematic absences arising from\n               centring translations."],"_item.name":["_diffrn_reflns_class.number"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_diffrn_reflns_class_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_source.take-off_angle":{"_item_description.description":["              The complement of the angle in degrees between the normal\n               to the surface of the X-ray tube target and the primary\n               X-ray beam for beams generated by traditional X-ray tubes."],"_item.name":["_diffrn_source.take-off_angle"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.00","0.00","90.0"],"_item_range.maximum":["0.00","90.0","90.0"],"_item_examples.case":["1.5"],"_item_units.code":["degrees"],"_item_aliases.alias_name":["_diffrn_source_take-off_angle"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_standards.scale_u":{"_item_description.description":["              The standard uncertainty of the individual mean\n               standard scales applied to the intensity data."],"_item.name":["_diffrn_standards.scale_u"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn_standards.scale_sigma"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_standards_scale_u"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.colour_lustre":{"_item_description.description":["             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal.colour_modifier with\n              _exptl_crystal.colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal.colour_lustre, as in 'metallic-green'."],"_item.name":["_exptl_crystal.colour_lustre"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_enumeration.value":["metallic","dull","clear"],"_item_related.related_name":["_exptl_crystal.colour"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_exptl_crystal_colour_lustre"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.colour_modifier":{"_item_description.description":["             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal.colour_modifier with\n              _exptl_crystal.colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal.colour_lustre, as in 'metallic-green'."],"_item.name":["_exptl_crystal.colour_modifier"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_enumeration.value":["light","dark","whitish","blackish","grayish","brownish","reddish","pinkish","orangish","yellowish","greenish","bluish"],"_item_related.related_name":["_exptl_crystal.colour"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_exptl_crystal_colour_modifier"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.colour_primary":{"_item_description.description":["             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal.colour_modifier with\n              _exptl_crystal.colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal.colour_lustre, as in 'metallic-green'."],"_item.name":["_exptl_crystal.colour_primary"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_enumeration.value":["colourless","white","black","gray","brown","red","pink","orange","yellow","green","blue","violet"],"_item_related.related_name":["_exptl_crystal.colour"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_exptl_crystal_colour_primary"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas":{"_item_description.description":["              Density values measured using standard chemical and physical\n               methods. The units are megagrams per cubic metre (grams per\n               cubic centimetre)."],"_item.name":["_exptl_crystal.density_meas"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["megagrams_per_cubic_metre"],"_item_related.related_name":["_exptl_crystal.density_meas_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_exptl_crystal_density_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas_esd":{"_item_description.description":["              The estimated standard deviation of _exptl_crystal.density_meas."],"_item.name":["_exptl_crystal.density_meas_esd"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["megagrams_per_cubic_metre"],"_item_related.related_name":["_exptl_crystal.density_meas"],"_item_related.function_code":["associated_value"]},"_exptl_crystal.density_meas_gt":{"_item_description.description":["              The value above which the density measured using standard\n               chemical and physical methods lies. The units are megagrams\n               per cubic metre (grams per cubic centimetre).\n               _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt\n               should not be used to report new experimental work, for which\n               _exptl_crystal.density_meas should be used.  These items are\n               intended for use in reporting information in existing databases\n               and archives which would be misleading if reported under\n               _exptl_crystal.density_meas."],"_item.name":["_exptl_crystal.density_meas_gt"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["megagrams_per_cubic_metre"],"_item_related.related_name":["_exptl_crystal.density_meas"],"_item_related.function_code":["alternate"],"_item_examples.case":["2.5"],"_item_examples.detail":["                              lower limit for the density (only the range\n                               within which the density lies was given in the\n                               original paper)"],"_item_aliases.alias_name":["_exptl_crystal_density_meas_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas_lt":{"_item_description.description":["              The value below which the density measured using standard\n               chemical and physical methods lies. The units are megagrams\n               per cubic metre (grams per cubic centimetre).\n               _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt\n               should not be used to report new experimental work, for which\n               _exptl_crystal.density_meas should be used.  These items are\n               intended for use in reporting information in existing databases\n               and archives which would be misleading if reported under\n               _exptl_crystal.density_meas."],"_item.name":["_exptl_crystal.density_meas_lt"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["megagrams_per_cubic_metre"],"_item_related.related_name":["_exptl_crystal.density_meas"],"_item_related.function_code":["alternate"],"_item_examples.case":["1.0","5.0"],"_item_examples.detail":["specimen floats in water","                              upper limit for the density (only the range\n                               within which the density lies was given in the\n                               original paper)"],"_item_aliases.alias_name":["_exptl_crystal_density_meas_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas_temp":{"_item_description.description":["              Temperature in kelvins at which _exptl_crystal.density_meas\n               was determined."],"_item.name":["_exptl_crystal.density_meas_temp"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_aliases.alias_name":["_exptl_crystal_density_meas_temp"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas_temp_esd":{"_item_description.description":["              The estimated standard deviation of\n               _exptl_crystal.density_meas_temp."],"_item.name":["_exptl_crystal.density_meas_temp_esd"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"_exptl_crystal.density_meas_temp_gt":{"_item_description.description":["              Temperature in kelvins above which _exptl_crystal.density_meas\n               was determined. _exptl_crystal.density_meas_temp_gt and\n               _exptl_crystal.density_meas_temp_lt should not be used for\n               reporting new work,  for which the correct temperature of\n               measurement should be given. These items are intended for\n               use in reporting information stored in databases or archives\n               which would be misleading if reported under\n               _exptl_crystal.density_meas_temp."],"_item.name":["_exptl_crystal.density_meas_temp_gt"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_exptl_crystal.density_meas_temp"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_exptl_crystal_density_meas_temp_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas_temp_lt":{"_item_description.description":["              Temperature in kelvins below which _exptl_crystal.density_meas\n               was determined. _exptl_crystal.density_meas_temp_gt and\n               _exptl_crystal.density_meas_temp_lt should not be used for\n               reporting new work,  for which the correct temperature of\n               measurement should be given. These items are intended for\n               use in reporting information stored in databases or archives\n               which would be misleading if reported under\n               _exptl_crystal.density_meas_temp."],"_item.name":["_exptl_crystal.density_meas_temp_lt"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_exptl_crystal.density_meas_temp"],"_item_related.function_code":["alternate"],"_item_examples.case":["300"],"_item_examples.detail":["                               The density was measured at some unspecified\n                                temperature below room temperature."],"_item_aliases.alias_name":["_exptl_crystal_density_meas_temp_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_geom_bond.valence":{"_item_description.description":["              The bond valence calculated from _geom_bond.dist."],"_item.name":["_geom_bond.valence"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_aliases.alias_name":["_geom_bond_valence"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_publ_author.id_iucr":{"_item_description.description":["              Identifier in the IUCr contact database of a publication\n               author.  This identifier may be available from the World\n               Directory of Crystallographers (http://wdc.iucr.org)."],"_item.name":["_publ_author.id_iucr"],"_item.category_id":["publ_author"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_examples.case":["2985"],"_item_aliases.alias_name":["_publ_author_id_iucr"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_r_factor_gt":{"_item_description.description":["              Residual factor for the reflections (with number given by\n               _reflns.number_gt) judged significantly intense (i.e. satisfying\n               the threshold specified by _reflns.threshold_expression)\n               and included in the refinement. The reflections also satisfy\n               the resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low. This is the conventional R\n               factor. See also _refine.ls_wR_factor_ definitions.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_factor_gt"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_R_factor_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_R_factor_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_goodness_of_fit_gt":{"_item_description.description":["              The least-squares goodness-of-fit parameter S for\n               significantly intense reflections (see\n               _reflns.threshold_expression) after the final cycle of\n               refinement. Ideally, account should be taken of parameters\n               restrained in the least-squares refinement. See also\n               _refine.ls_restrained_S_ definitions.\n\n                   {  sum { w [ Y(obs) - Y(calc) ]^2^ }  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = standard uncertainty\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections"],"_item.name":["_refine.ls_goodness_of_fit_gt"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_goodness_of_fit_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_goodness_of_fit_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_goodness_of_fit_ref":{"_item_description.description":["              The least-squares goodness-of-fit parameter S for all\n               reflections included in the refinement after the final cycle\n               of refinement. Ideally, account should be taken of parameters\n               restrained in the least-squares refinement. See also\n               _refine_ls_restrained_S_ definitions.\n\n                   {  sum | w | Y(obs) - Y(calc) |^2^ |  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = standard uncertainty\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections"],"_item.name":["_refine.ls_goodness_of_fit_ref"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_goodness_of_fit_ref"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_shift_over_su_max":{"_item_description.description":["              The largest ratio of the final least-squares parameter\n               shift to the final standard uncertainty."],"_item.name":["_refine.ls_shift_over_su_max"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_shift_over_esd_max"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_shift/su_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_shift_over_su_max_lt":{"_item_description.description":["              An upper limit for the largest ratio of the final\n               least-squares parameter shift to the final\n               standard uncertainty.  This item is used when the largest\n               value of the shift divided by the final standard uncertainty\n               is too small to measure."],"_item.name":["_refine.ls_shift_over_su_max_lt"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_shift_over_su_max"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_shift/su_max_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_shift_over_su_mean":{"_item_description.description":["              The average ratio of the final least-squares parameter\n               shift to the final standard uncertainty."],"_item.name":["_refine.ls_shift_over_su_mean"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_shift_over_esd_mean"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_shift/su_mean"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_shift_over_su_mean_lt":{"_item_description.description":["              An upper limit for the average ratio of the final\n               least-squares parameter shift to the\n               final standard uncertainty.  This\n               item is used when the average value of the shift divided by\n               the final standard uncertainty is too small to measure."],"_item.name":["_refine.ls_shift_over_su_mean_lt"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_shift_over_su_mean"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_shift/su_mean_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"refine_ls_class":{"_category.description":["              Data items in the REFINE_LS_CLASS category record details\n               about the reflections used for the structure refinement\n               for each reflection class separately."],"_category.id":["refine_ls_class"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_ls_class.code"],"_category_examples.case":["\n    loop_\n        _refine_ls_class.R_factor_gt\n        _refine_ls_class.code\n                0.057    'Main'\n                0.074    'Com'\n                0.064    'NbRefls'\n                0.046    'LaRefls'\n                0.112    'Sat1'\n                0.177    'Sat2'"],"_category_examples.detail":["\n    Example 1 - data for a modulated structure from van Smaalen\n    [J. Phys. Condens. Matter (1991),  3, 1247-1263]."]},"_refine_ls_class.code":{"_item_description.description":["              The code identifying a certain reflection class. This code must\n               match a _reflns_class.code."],"_item.name":["_refine_ls_class.code"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_examples.case":["1","m1","s2"],"_item_aliases.alias_name":["_refine_ls_class_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.d_res_high":{"_item_description.description":["              For each reflection class, the lowest value in angstroms\n               for the interplanar spacings for the reflections used in the\n               refinement. This is called the highest resolution."],"_item.name":["_refine_ls_class.d_res_high"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_refine_ls_class_d_res_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.d_res_low":{"_item_description.description":["              For each reflection class, the highest value in angstroms\n               for the interplanar spacings for the reflections used in the\n               refinement. This is called the lowest resolution."],"_item.name":["_refine_ls_class.d_res_low"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_refine_ls_class_d_res_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.r_factor_gt":{"_item_description.description":["              For each reflection class, the residual factor for significantly\n               intense reflections (see _reflns.threshold_expression) included\n               in the refinement.\n               The reflections also satisfy the resolution limits established by\n               _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.\n               This is the conventional R factor. See also the definition of\n               _refine_ls_class.wR_factor_all.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_refine_ls_class.R_factor_gt"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_class_R_factor_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.r_factor_all":{"_item_description.description":["              For each reflection class, the residual factor for all\n               reflections satisfying the resolution limits established by\n               _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.\n               This is the conventional R factor. See also the\n               definition of _refine_ls_class.wR_factor_all.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_refine_ls_class.R_factor_all"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_class_R_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.r_fsqd_factor":{"_item_description.description":["              For each reflection class, the residual factor R(F^2^) calculated\n               on the squared amplitudes of the observed and calculated\n               structure factors, for the reflections judged significantly\n               intense (i.e. satisfying the threshold specified by\n               _reflns.threshold_expression) and included in the refinement.\n\n               The reflections also satisfy the resolution limits established\n               by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.\n\n                          sum | F(obs)^2^ - F(calc)^2^ |\n               R(Fsqd) = -------------------------------\n                                  sum F(obs)^2^\n\n               F(obs)^2^  = squares of the observed structure-factor amplitudes\n               F(calc)^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_refine_ls_class.R_Fsqd_factor"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_class_R_Fsqd_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.r_i_factor":{"_item_description.description":["              For each reflection class, the residual factor R(I) for the\n               reflections judged significantly intense (i.e. satisfying the\n               threshold specified by _reflns.threshold_expression) and\n               included in the refinement.\n\n               This is most often calculated in Rietveld refinements\n               against powder data, where it is referred to as R~B~ or R~Bragg~\n\n                       sum | I(obs) - I(calc) |\n               R(I) =  ------------------------\n                              sum | I(obs) |\n\n               I(obs)  = the net observed intensities\n               I(calc) = the net calculated intensities\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_refine_ls_class.R_I_factor"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_class_R_I_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.wr_factor_all":{"_item_description.description":["              For each reflection class, the weighted residual factor for all\n               reflections included in the refinement. The reflections also\n               satisfy the resolution limits established by\n               _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.\n               See also the _refine_ls_class.R_factor_ definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_refine_ls_class.wR_factor_all"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_class_wR_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refln.class_code":{"_item_description.description":["              The code identifying the class to which this reflection has been\n               assigned. This code must match a value of _reflns_class.code.\n               Reflections may be grouped into classes for a variety of\n               purposes. For example, for modulated structures each reflection\n               class may be defined by the number m=sum|m~i~|, where the m~i~\n               are the integer coefficients that, in addition to h,k,l, index\n               the corresponding diffraction vector in the basis defined\n               for the reciprocal lattice."],"_item.name":["_refln.class_code"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_aliases.alias_name":["_refln_class_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refln.d_spacing":{"_item_description.description":["              The d spacing in angstroms for this reflection. This is related\n               to the (sin theta)/lambda value by the expression\n                    _refln.d_spacing = 2/(_refln.sint/lambda)."],"_item.name":["_refln.d_spacing"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_refln_d_spacing"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refln.include_status":{"_item_description.description":["              Classification of a reflection so as to indicate its status with\n               respect to inclusion in the refinement and the calculation of\n               R factors."],"_item.name":["_refln.include_status"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_refln.status"],"_item_related.function_code":["alternate"],"_item_enumeration.value":["o","<","-","x","h","l"],"_item_enumeration.detail":["                                     (lower-case letter o for 'observed')\n                                      satisfies _refine.ls_d_res_high\n                                      satisfies _refine.ls_d_res_low\n                                      exceeds _reflns.threshold_expression","                                     satisfies _refine.ls_d_res_high\n                                      satisfies _refine.ls_d_res_low\n                                      does not exceed\n                                        _reflns.threshold_expression","systematically absent reflection","unreliable measurement -- not used","does not satisfy _refine.ls_d_res_high","does not satisfy _refine.ls_d_res_low"],"_item_aliases.alias_name":["_refln_include_status"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refln.mean_path_length_tbar":{"_item_description.description":["              Mean path length in millimetres through the crystal for this\n               reflection."],"_item.name":["_refln.mean_path_length_tbar"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["millimetres"],"_item_aliases.alias_name":["_refln_mean_path_length_tbar"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns.friedel_coverage":{"_item_description.description":["              The proportion of Friedel-related reflections present in\n               the number of  'independent' reflections specified by\n               the item _reflns.number_all.\n\n               This proportion is calculated as the ratio:\n\n                 [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry)\n\n               where, working from the DIFFRN_REFLN list,\n\n               N(Crystal class) is the number of reflections obtained on\n                  averaging under the symmetry of the crystal class\n               N(Laue symmetry) is the number of reflections obtained on\n                  averaging under the Laue symmetry.\n\n               Examples:\n                 (a) For centrosymmetric structures, the value of\n                     _reflns.Friedel_coverage is\n                     necessarily equal to 0.0, as the crystal class\n                     is identical to the Laue symmetry.\n                 (b) For whole-sphere data for a crystal in the space\n                     group P1, _reflns.Friedel_coverage is equal to 1.0,\n                     as no reflection h k l is equivalent to -h -k -l\n                     in the crystal class and all Friedel pairs\n                     {h k l; -h -k -l} have been measured.\n                 (c) For whole-sphere data in space group Pmm2,\n                    _reflns.Friedel_coverage\n                     will be < 1.0 because although reflections h k l and\n                     -h -k -l are not equivalent when h k l indices are\n                     nonzero, they are when l=0.\n                 (d) For a crystal in space group Pmm2, measurements of the\n                     two inequivalent octants h >= 0, k >=0, l lead to the\n                     same value as in (c), whereas measurements of the\n                     two equivalent octants h >= 0, k, l >= 0 will lead to\n                     a zero value for _reflns.Friedel_coverage."],"_item.name":["_reflns.Friedel_coverage"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0","1.0"],"_item_range.maximum":["0.0","1.0","1.0"],"_item_aliases.alias_name":["_reflns_Friedel_coverage"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns.number_gt":{"_item_description.description":["              The number of reflections in the REFLN list (not the\n               DIFFRN_REFLN list) that are significantly intense, satisfying\n               the criterion specified by _reflns.threshold_expression. This may\n               include Friedel-equivalent reflections (i.e. those which are\n               symmetry-equivalent under the Laue symmetry but inequivalent\n               under the crystal class) according to the nature of the\n               structure and the procedures used. Any special characteristics\n               of the reflections included in the REFLN list should be\n               described using the item _reflns.details."],"_item.name":["_reflns.number_gt"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_reflns_number_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns.threshold_expression":{"_item_description.description":["              The threshold, usually based on multiples of u(I), u(F^2^)\n               or u(F), that serves to identify significantly intense\n               reflections, the number of which is given by _reflns.number_gt.\n               These reflections are used in the calculation of\n               _refine.ls_R_factor_gt."],"_item.name":["_reflns.threshold_expression"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_threshold_expression"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"],"_item_related.related_name":["_reflns.observed_criterion"],"_item_related.function_code":["alternate"],"_item_type.code":["text"],"_item_examples.case":["I>2u(I)"]},"reflns_class":{"_category.description":["              Data items in the REFLNS_CLASS category record details\n               of the reflections used to determine the structural\n               parameters for each reflection class."],"_category.id":["reflns_class"],"_category.mandatory_code":["no"],"_category_key.name":["_reflns_class.code"],"_category_examples.case":["\n    loop_\n        _reflns_class.number_gt\n        _reflns_class.code\n               584     'Main'\n               226     'Sat1'\n               50      'Sat2'"],"_category_examples.detail":["\n    Example 1 - example corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."]},"_reflns_class.code":{"_item_description.description":["              The code identifying a certain reflection class."],"_item.name":["_reflns_class.code"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_examples.case":["1","m1","s2"],"_item_aliases.alias_name":["_reflns_class_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.description":{"_item_description.description":["              Description of each reflection class."],"_item.name":["_reflns_class.description"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["m=1 first order satellites","H0L0 common projection reflections"],"_item_aliases.alias_name":["_reflns_class_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.d_res_high":{"_item_description.description":["              For each reflection class, the smallest value in angstroms\n               for the interplanar spacings for the reflections used in the\n               refinement. This is called the highest resolution."],"_item.name":["_reflns_class.d_res_high"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_reflns_class_d_res_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.d_res_low":{"_item_description.description":["              For each reflection class, the largest value in angstroms\n               for the interplanar spacings for the reflections used in the\n               refinement. This is called the lowest resolution."],"_item.name":["_reflns_class.d_res_low"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_reflns_class_d_res_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.number_gt":{"_item_description.description":["              For each reflection class, the number of significantly intense\n               reflections (see _reflns.threshold_expression) in the REFLN\n               list (not the DIFFRN_REFLN list). This may include Friedel-\n               equivalent reflections (i.e. those which are symmetry-equivalent\n               under the Laue symmetry but inequivalent under the crystal\n               class)  according to the nature of the structure and the\n               procedures used. Any special characteristics of the reflections\n               included in the REFLN list should be described using the item\n               _reflns.details."],"_item.name":["_reflns_class.number_gt"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_reflns_class_number_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.number_total":{"_item_description.description":["              For each reflection class, the total number of reflections\n               in the REFLN list (not the DIFFRN_REFLN list). This may\n               include Friedel-equivalent reflections (i.e. those which are\n               symmetry-equivalent under the Laue symmetry but inequivalent\n               under the crystal class) according to the nature of the\n               structure and the procedures used.  Any special characteristics\n               of the reflections included in the REFLN list should be\n               described using the item _reflns.details."],"_item.name":["_reflns_class.number_total"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_reflns_class_number_total"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.r_factor_all":{"_item_description.description":["              For each reflection class, the residual factor for all\n               reflections included in the refinement.\n               The reflections also satisfy the resolution limits established by\n               _reflns_class.d_res_high and _reflns_class.d_res_low.\n               This is the conventional R factor. See also the\n               definition of _reflns_class.wR_factor_all.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_reflns_class.R_factor_all"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_class_R_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.r_factor_gt":{"_item_description.description":["              For each reflection class, the residual factor for significantly\n               intense reflections (see _reflns.threshold_expression) included\n               in the refinement.\n               The reflections also satisfy the resolution limits established by\n               _reflns_class.d_res_high and _reflns_class.d_res_low.\n               This is the conventional R factor. See also the\n               definition of _reflns_class.wR_factor_all.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_reflns_class.R_factor_gt"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_class_R_factor_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.r_fsqd_factor":{"_item_description.description":["              For each reflection class, the residual factor R(F^2^) calculated\n               on the squared amplitudes of the observed and calculated\n               structure factors for the reflections judged significantly\n               intense (i.e. satisfying the threshold specified by\n               _reflns.threshold_expression) and included in the refinement.\n\n               The reflections also satisfy the resolution limits established\n               by _reflns_class.d_res_high and _reflns_class.d_res_low.\n\n                          sum | F(obs)^2^ - F(calc)^2^ |\n               R(Fsqd) = -------------------------------\n                                  sum F(obs)^2^\n\n               F(obs)^2^  = squares of the observed structure-factor amplitudes\n               F(calc)^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_reflns_class.R_Fsqd_factor"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_class_R_Fsqd_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.r_i_factor":{"_item_description.description":["              For each reflection class, the residual factor R(I) for the\n               reflections judged significantly intense (i.e. satisfying the\n               threshold specified by _reflns.threshold_expression) and\n               included in the refinement.\n\n               This is most often calculated in Rietveld refinements\n               against powder data, where it is referred to as R~B~ or R~Bragg~.\n\n                       sum | I(obs) - I(calc) |\n               R(I) =  ------------------------\n                              sum | I(obs) |\n\n               I(obs)  = the net observed intensities\n               I(calc) = the net calculated intensities\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_reflns_class.R_I_factor"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_class_R_I_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.wr_factor_all":{"_item_description.description":["              For each reflection class, the weighted residual factors for all\n               reflections included in the refinement. The reflections also\n               satisfy the resolution limits established by\n               _reflns_class.d_res_high and _reflns_class.d_res_low.\n               See also _reflns_class.R_factor_ definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_reflns_class.wR_factor_all"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_class_wR_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.meani_over_sigi_gt":{"_item_description.description":["              The ratio of the mean of the intensities of the significantly\n               intense reflections (see _reflns.threshold_expression) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the significantly intense reflections in this\n               shell."],"_item.name":["_reflns_shell.meanI_over_sigI_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.meanI_over_uI_gt"],"_item_related.function_code":["replaces"],"_item_aliases.alias_name":["_reflns_shell_meanI_over_sigI_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.meani_over_ui_all":{"_item_description.description":["              The ratio of the mean of the intensities of all reflections\n               in this shell to the mean of the standard uncertainties of the\n               intensities of all reflections in this shell."],"_item.name":["_reflns_shell.meanI_over_uI_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.meanI_over_sigI_all"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_reflns_shell_meanI_over_uI_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.meani_over_ui_gt":{"_item_description.description":["              The ratio of the mean of the intensities of the significantly\n               intense reflections (see _reflns.threshold_expression) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the significantly intense reflections in this\n               shell."],"_item.name":["_reflns_shell.meanI_over_uI_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.meanI_over_sigI_gt","_reflns_shell.meanI_over_sigI_obs"],"_item_related.function_code":["alternate","alternate"],"_item_aliases.alias_name":["_reflns_shell_meanI_over_uI_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.number_measured_gt":{"_item_description.description":["              The number of significantly intense reflections\n               (see _reflns.threshold_expression) measured for this\n               shell."],"_item.name":["_reflns_shell.number_measured_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_related.related_name":["_reflns_shell.number_measured_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_reflns_shell_number_measured_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.number_unique_gt":{"_item_description.description":["              The total number of significantly intense reflections\n               (see _reflns.threshold_expression) resulting from merging\n               measured symmetry-equivalent reflections for this resolution\n               shell."],"_item.name":["_reflns_shell.number_unique_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_related.related_name":["_reflns_shell.number_unique_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_reflns_shell_number_unique_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.percent_possible_gt":{"_item_description.description":["              The percentage of geometrically possible reflections\n               represented by significantly intense reflections\n               (see _reflns.threshold_expression) measured for this\n               shell."],"_item.name":["_reflns_shell.percent_possible_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.percent_possible_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0","100.0"],"_item_range.maximum":["0.0","100.0","100.0"],"_item_aliases.alias_name":["_reflns_shell_percent_possible_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.rmerge_f_gt":{"_item_description.description":["              The value of Rmerge(F) for significantly intense reflections\n               (see _reflns.threshold_expression) in a given shell.\n\n                           sum~i~ ( sum~j~ | F~j~ - <F> | )\n               Rmerge(F) = --------------------------------\n                               sum~i~ ( sum~j~ <F> )\n\n               F~j~  = the amplitude of the jth observation of reflection i\n               <F> = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."],"_item.name":["_reflns_shell.Rmerge_F_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.Rmerge_F_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_shell_Rmerge_F_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.rmerge_i_gt":{"_item_description.description":["              The value of Rmerge(I) for significantly intense reflections\n               (see _reflns.threshold_expression) in a given shell.\n\n                           sum~i~ ( sum~j~ | I~j~ - <I> | )\n               Rmerge(I) = --------------------------------\n                               sum~i~ ( sum~j~ <I> )\n\n               I~j~  = the intensity of the jth observation of reflection i\n               <I> = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."],"_item.name":["_reflns_shell.Rmerge_I_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.Rmerge_I_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_shell_Rmerge_I_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"space_group":{"_category.description":["              Contains all the data items that refer to the space group as a\n               whole, such as its name or crystal system. They may be looped,\n               for example, in a list of space groups and their properties.\n\n               Only a subset of the SPACE_GROUP category items appear in\n               this dictionary.  The remainder are found in the symmetry CIF\n               dictionary.\n\n               Space-group types are identified by their number as given in\n               International Tables for Crystallography Vol. A. Specific\n               settings of the space groups can be identified either by their\n               Hall symbol or by specifying their symmetry operations.\n\n               The commonly used Hermann-Mauguin symbol determines the\n               space-group type uniquely but several different Hermann-Mauguin\n               symbols may refer to the same space-group type. A Hermann-Mauguin\n               symbol contains information on the choice of the basis, but not\n               on the choice of origin.  Different formats for the\n               Hermann-Mauguin symbol are found in the symmetry CIF dictionary."],"_category.id":["space_group"],"_category.mandatory_code":["no"],"_category_key.name":["_space_group.id"],"_category_examples.case":["\n    _space_group.id                 1\n    _space_group.name_H-M_alt       'C 2/c'\n    _space_group.IT_number          15\n    _space_group.name_Hall          '-C 2yc'\n    _space_group.crystal_system     monoclinic"],"_category_examples.detail":["\n    Example 1 - the monoclinic space group No. 15 with unique axis b."]},"_space_group.crystal_system":{"_item_description.description":["              The name of the system of geometric crystal classes of space\n               groups (crystal system) to which the space group belongs.\n               Note that rhombohedral space groups belong to the\n               trigonal system."],"_item.name":["_space_group.crystal_system"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_symmetry.cell_setting"],"_item_related.function_code":["alternate"],"_item_enumeration.value":["triclinic","monoclinic","orthorhombic","tetragonal","trigonal","hexagonal","cubic"],"_item_aliases.alias_name":["_space_group_crystal_system"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group.id":{"_item_description.description":["              This is the unique identifier for the SPACE_GROUP category."],"_item.name":["_space_group.id"],"_item.category_id":["space_group"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_aliases.alias_name":["_space_group_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group.it_number":{"_item_description.description":["              The number as assigned in International Tables for\n               Crystallography Vol. A, specifying the proper affine class (i.e.\n               the orientation-preserving affine class) of space groups\n               (crystallographic space-group type) to which the space group\n               belongs.  This number defines the space-group type but not\n               the coordinate system in which it is expressed."],"_item.name":["_space_group.IT_number"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_related.related_name":["_symmetry.Int_Tables_number"],"_item_related.function_code":["alternate"],"_item_range.minimum":["1","1","230"],"_item_range.maximum":["1","230","230"],"_item_aliases.alias_name":["_space_group_IT_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group.name_hall":{"_item_description.description":["              Space-group symbol defined by Hall.\n\n               Each component of the space-group name is separated by a\n               space or an underscore.  The use of a space is strongly\n               recommended.  The underscore is only retained because it\n               was used in old CIFs.  It should not be\n               used in new CIFs.\n\n               _space_group.name_Hall uniquely defines the space group and\n               its reference to a particular coordinate system.\n\n               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum\n                    (1981), A37, 921.\n                    [See also International Tables for Crystallography\n                    Vol. B (2001), Chapter 1.4, Appendix 1.4.2.]"],"_item.name":["_space_group.name_Hall"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_related.related_name":["_symmetry.space_group_name_Hall"],"_item_related.function_code":["alternate"],"_item_examples.case":["P 2c -2ac","-I 4bd 2ab 3"],"_item_examples.detail":["equivalent to Pca21","equivalent to Ia3d"],"_item_aliases.alias_name":["_space_group_name_Hall"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group.name_h-m_alt":{"_item_description.description":["              _space_group.name_H-M_alt allows any Hermann-Mauguin symbol\n               to be given. The way in which this item is used is determined\n               by the user and in general is not intended to be interpreted by\n               computer. It may, for example, be used to give one of the\n               extended Hermann-Mauguin symbols given in Table 4.3.2.1 of\n               International Tables for Crystallography Vol. A (2002) or\n               a Hermann-Mauguin symbol for a conventional or unconventional\n               setting.\n\n               Each component of the space-group name is separated by a\n               space or an underscore. The use of a space is strongly\n               recommended.  The underscore is only retained because it\n               was used in old CIFs. It should not be\n               used in new CIFs. Subscripts should appear without special\n               symbols. Bars should be given as negative signs before the\n               numbers to which they apply.\n\n               The commonly used Hermann-Mauguin symbol determines the space-\n               group type uniquely but a given space-group type may be\n               described by more than one Hermann-Mauguin symbol. The space-\n               group type is best described using _space_group.IT_number.\n\n               The Hermann-Mauguin symbol may contain information on the\n               choice of basis, but not on the choice of origin. To\n               define the setting uniquely, use _space_group.name_Hall or\n               list the symmetry operations."],"_item.name":["_space_group.name_H-M_alt"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_related.related_name":["_symmetry.space_group_name_H-M"],"_item_related.function_code":["alternate"],"_item_examples.case":["                               loop_\n                                   _space_group.name_H-M_alt\n                                    'C m c m'\n                                    'C 2/c 2/m 21/m'\n                                    'A m a m'"],"_item_examples.detail":["three examples for space group No. 63"],"_item_aliases.alias_name":["_space_group_name_H-M_alt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"space_group_symop":{"_category.description":["              Contains information about the symmetry operations of the\n               space group."],"_category.id":["space_group_symop"],"_category.mandatory_code":["no"],"_category_key.name":["_space_group_symop.id"],"_category_examples.case":["   loop_\n    _space_group_symop.id\n    _space_group_symop.operation_xyz\n      1    x,y,z\n      2   -x,-y,-z\n      3   -x,1/2+y,1/2-z\n      4    x,1/2-y,1/2+z"],"_category_examples.detail":["\n    Example 1 - The symmetry operations for the space group P21/c."]},"_space_group_symop.id":{"_item_description.description":["              An arbitrary identifier that uniquely labels each symmetry\n               operation in the list."],"_item.name":["_space_group_symop.id"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_related.related_name":["_symmetry_equiv.id"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_space_group_symop_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group_symop.operation_xyz":{"_item_description.description":["               A parsable string giving one of the symmetry operations of the\n                space group in algebraic form.  If W is a matrix representation\n                of the rotational part of the symmetry operation defined by the\n                positions and signs of x, y and z, and w is a column of\n                translations defined by the fractions, an equivalent position\n                X' is generated from a given position X by the equation\n\n                          X' = WX + w\n\n                (Note: X is used to represent bold_italics_x in International\n                Tables for Crystallography Vol. A, Part 5)\n\n                When a list of symmetry operations is given, it must contain\n                a complete set of coordinate representatives which generates\n                all the operations of the space group by the addition of\n                all primitive translations of the space group. Such\n                representatives are to be found as the coordinates of\n                the general-equivalent position in International Tables for\n                Crystallography Vol. A (2002), to which it is necessary to\n                add any centring translations shown above the\n                general-equivalent position.\n\n                That is to say, it is necessary to list explicity all the\n                symmetry operations required to generate all the atoms in\n                the unit cell defined by the setting used."],"_item.name":["_space_group_symop.operation_xyz"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_related.related_name":["_symmetry_equiv.pos_as_xyz"],"_item_related.function_code":["alternate"],"_item_examples.case":["x,1/2-y,1/2+z"],"_item_examples.detail":["                                glide reflection through the plane (x,1/4,z),\n                                 with glide vector 1/2 c"],"_item_aliases.alias_name":["_space_group_symop_operation_xyz"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group_symop.sg_id":{"_item_description.description":["              This must match a particular value of _space_group.id, allowing\n               the symmetry operation to be identified with a particular space\n               group."],"_item.name":["_space_group_symop.sg_id"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_aliases.alias_name":["_space_group_symop_sg_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"valence_param":{"_category.description":["              Data items in the VALENCE_PARAM category define the\n               parameters used for calculating bond valences from bond\n               lengths.  In addition to the parameters, a pointer\n               is given to the reference (in VALENCE_REF) from which\n               the bond-valence parameters were taken."],"_category.id":["valence_param"],"_category.mandatory_code":["no"],"_category_key.name":["_valence_param.atom_1","_valence_param.atom_1_valence","_valence_param.atom_2","_valence_param.atom_2_valence"],"_category_examples.case":["\n    loop_\n    _valence_param.atom_1\n    _valence_param.atom_1_valence\n    _valence_param.atom_2\n    _valence_param.atom_2_valence\n    _valence_param.Ro\n    _valence_param.B\n    _valence_param.ref_id\n    _valence_param.details\n      Cu 2 O -2 1.679 0.37 a .\n      Cu 2 O -2 1.649 0.37 j .\n      Cu 2 N -3 1.64  0.37 m '2-coordinate N'\n      Cu 2 N -3 1.76  0.37 m '3-coordinate N'\n    loop_\n    _valence_ref.id\n    _valence_ref.reference\n      a  'Brown & Altermatt (1985), Acta Cryst. B41, 244-247'\n      j  'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205'\n      m  'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375'"],"_category_examples.detail":["\n    Example 1 - a bond-valence parameter list with accompanying references."]},"_valence_param.atom_1":{"_item_description.description":["              The element symbol of the first atom forming the bond whose\n               bond-valence parameters are given in this category."],"_item.name":["_valence_param.atom_1"],"_item.category_id":["valence_param"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_aliases.alias_name":["_valence_param_atom_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.atom_1_valence":{"_item_description.description":["              The valence (formal charge) of the first atom whose\n               bond-valence parameters are given in this category."],"_item.name":["_valence_param.atom_1_valence"],"_item.category_id":["valence_param"],"_item.mandatory_code":["yes"],"_item_type.code":["int"],"_item_aliases.alias_name":["_valence_param_atom_1_valence"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.atom_2":{"_item_description.description":["              The element symbol of the second atom forming the bond whose\n               bond-valence parameters are given in this category."],"_item.name":["_valence_param.atom_2"],"_item.category_id":["valence_param"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_aliases.alias_name":["_valence_param_atom_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.atom_2_valence":{"_item_description.description":["              The valence (formal charge) of the second atom whose\n               bond-valence parameters are given in this category."],"_item.name":["_valence_param.atom_2_valence"],"_item.category_id":["valence_param"],"_item.mandatory_code":["yes"],"_item_type.code":["int"],"_item_aliases.alias_name":["_valence_param_atom_2_valence"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.b":{"_item_description.description":["              The bond-valence parameter B used in the expression\n\n                     s = exp[(Ro - R)/B]\n\n               where s is the valence of a bond of length R."],"_item.name":["_valence_param.B"],"_item.category_id":["valence_param"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_valence_param_B"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.details":{"_item_description.description":["              Details of or comments on the bond-valence parameters."],"_item.name":["_valence_param.details"],"_item.category_id":["valence_param"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_aliases.alias_name":["_valence_param_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.id":{"_item_description.description":["              An identifier for the valence parameters of a bond between\n               the given atoms."],"_item.name":["_valence_param.id"],"_item.category_id":["valence_param"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_aliases.alias_name":["_valence_param_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.ref_id":{"_item_description.description":["              An identifier which links to the reference to the source\n               from which the bond-valence parameters are taken. A child\n               of _valence_ref.id which it must match."],"_item.name":["_valence_param.ref_id"],"_item.category_id":["valence_param"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_aliases.alias_name":["_valence_param_ref_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.ro":{"_item_description.description":["              The bond-valence parameter Ro used in the expression\n\n                     s = exp[(Ro - R)/B]\n\n               where s is the valence of a bond of length R."],"_item.name":["_valence_param.Ro"],"_item.category_id":["valence_param"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_valence_param_Ro"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"valence_ref":{"_category.description":["              Data items in the VALENCE_REF category list the references\n               from which the bond-valence parameters have been taken."],"_category.id":["valence_ref"],"_category.mandatory_code":["no"],"_category_key.name":["_valence_ref.id"]},"_valence_ref.id":{"_item_description.description":["              An identifier for items in this category. Parent of\n               _valence_param.ref_id, which must have the same value."],"_item.name":["_valence_ref.id"],"_item.category_id":["valence_ref"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_aliases.alias_name":["_valence_ref_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_ref.reference":{"_item_description.description":["              Literature reference from which the valence parameters\n               identified by _valence_param.id were taken."],"_item.name":["_valence_ref.reference"],"_item.category_id":["valence_ref"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_aliases.alias_name":["_valence_ref_reference"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]}}}}},"cif_ms.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"on_this_dictionary":{"_dictionary_name":["cif_ms.dic"],"_dictionary_version":["1.0.1"],"_dictionary_update":["2005-06-16"],"_dictionary_history":["\n  1994-09-12  Initial definitions                             G. Madariaga\n  1994-09-19  Several corrections                             I.D. Brown\n  1994-09-19  Loops with mixed categories removed             G. Madariaga\n  1994-09-20  Addition of W for composites                    S. van Smaalen\n  1995-03-21  A new way of labelling parameters               G. Madariaga\n  1995-03-21  Extensive use of _type_construct                G. Madariaga\n  1995-04-05  Does _type_construct allow structured items?    G. Madariaga\n  1995-04-06  New entries                                     G. Madariaga\n  1995-04-10  Block identifiers added                         G. Madariaga\n  1997-05-26  _units_extension, _units_description and\n              _units_conversion substituted by _units and\n              _units_detail                                   G. Madariaga\n  1997-05-26  Units included in the definitions               G. Madariaga\n  1997-05-26  _symm_ substituted by _symmetry_                G. Madariaga\n  1997-05-26  category SYMMETRY_EQUIV added                   G. Madariaga\n  1997-05-27  explicit definition of _cell_matrix_W_          G. Madariaga\n  1997-05-27  _cell_matrix_W_organization removed             G. Madariaga\n  1997-05-27  _enumeration_range 1:8 added to\n              _cell_modulation_dimension                      G. Madariaga\n  1997-05-27  _enumeration_range 4:11 modified in\n              _cell_reciprocal_basis_vect_numb                G. Madariaga\n  1997-05-27  _diffrn_refln_indices\n              _diffrn_reflns_limit_indices\n              _diffrn_standard_refln_indices\n              _exptl_crystal_face_indices\n              _refln_indices and _reflns_limit_indices_\n              replaced by _diffrn_refln_extra_index_\n              _diffrn_reflns_limit_extra_index_\n              _diffrn_standard_refln_extra_index_\n              _exptl_crystal_face_extra_index_\n              _refln_extra_index_ and\n              _diffrn_reflns_limit_extra_index_               G. Madariaga\n\n  1997-05-28  _block_id substituted by _audit_block_code,\n              _audit_link_block_code and\n              _audit_link_block_description                   G. Madariaga\n  1997-05-28  added _refine_ls_by_class_R_Fsqd_factor and\n              _refine_ls_by_class_R_I_factor                  G. Madariaga\n  1997-05-28  added _refine_ls_by_class_d_res_                G. Madariaga\n  1997-05-29  deleted _refine_ls_Fourier_term and\n              _refine_ls_Fourier_term_code                    G. Madariaga\n  1997-06-03  deleted _atom_site_coeff_,\n              _atom_site_Fourier_label_,\n              _atom_site_Fourier_phase_                       G. Madariaga\n  1997-06-03  added the new datanames _atom_site_Fourier_\n              according to David's suggestions                G. Madariaga\n  1997-07-14  complete revision of _atom_site_Fourier_ items  G. Madariaga\n  1997-07-18  added the new datanames\n              _atom_site_spec_func_disp_label,\n              _atom_site_spec_func_occ_label,\n              _atom_site_spec_func_temp_label                 G. Madariaga\n  1997-07-18  *_special_func_ -> *_spec_func_\n              *_special_par_ -> *_spec_param_\n              *_special_param_ -> *_spec_param_               G. Madariaga\n  1997-07-18  deleted *_special_npar_                         G. Madariaga\n  1997-07-18  _atom_site_spec_label_ substituted by\n              _atom_site_spec_param_\n              added the following parent/child relationships\n              _refine_ls_spec_param_disp_code and\n              _atom_site_spec_param_disp_code,\n              _refine_ls_spec_param_occ_code and\n              _atom_site_spec_param_occ_code,\n              _refine_ls_spec_param_temp_code and\n              _atom_site_spec_param_temp_code                 G. Madariaga\n  1997-07-18  redefined _atom_site_phason_label,\n              added _atom_site_phason_formula                 G. Madariaga\n  1997-07-21  added _refine_ls_spec_param_rot_ and\n              _atom_site_spec_param_rot_, together with the\n              corresponding parent/child links.               G. Madariaga\n  1997-07-21  added _audit_link_external_block_ items         G. Madariaga\n  1997-07-21  added _reflns_shell_by_class_ items             G. Madariaga\n  1997-07-22  added _atom_site_spec_func_disp_axis and\n              _atom_site_spec_func_rot_axis                   G. Madariaga\n  1997-07-22  added new *_wave_vector *_wave_vector_seq_id\n              and *_wave_vector_ items                        G. Madariaga\n  1997-07-22  added *_temp_element_ items                     G. Madariaga\n  1997-07-23  *_sup_spac_sy_ items reworded as\n              *_superspace_symm_.\n              _refine_ls_mod_funct_description reworded as\n              _refine_ls_modulation_function.                 G. Madariaga\n  1997-07-23  *_wave_vector_ items changed:\n              defined generic _atom_site_Fourier_wave_vector_\n              and new link/parent relationships with\n              *_disp_wave_vector_seq_id,\n              *_occ_wave_vector_seq_id,\n              *_rot_wave_vector_seq_id,\n              *_temp_wave_vector_seq_id.                      G. Madariaga\n  1997-07-24  added _atom_site_spec_param_temp_B and\n              _atom_site_spec_param_temp_U                    G. Madariaga\n  1997-07-24  ********Cyclops test passed***********          G. Madariaga\n  1997-07-28  _refine_ls_subsystem_ items renamed to\n              _cell_subsystem_. _cell_numb_of_subsystems\n              renamed to _cell_subsystem_number               G. Madariaga\n  1997-07-29  _cell_reciprocal_basis_vect_numb renamed to\n              _cell_reciprocal_basis_vect_number.\n              _diffrn_reflns_number_of_classes renamed to\n              _diffrn_reflns_class_number                     G. Madariaga\n  1997-11-12  References to the B form of temperature\n              factors removed                                 I.D. Brown\n  1997-11-12  Some spelling mistakes corrected.               I.D. Brown\n  1997-12-12  _atom_site_Fourier_disp_sin removed from\n              _list_reference of _atom_site_Fourier_disp_cos.\n              _atom_site_Fourier_disp_phase removed from\n              _list_reference of _atom_site_Fourier_disp_modulus.\n              _atom_site_Fourier_disp_modulus removed from\n              _list_reference of _atom_site_Fourier_disp_phase.\n              _atom_site_Fourier_disp_cos removed from\n              _list_reference of _atom_site_Fourier_disp_sin.\n              _atom_site_Fourier_occ_sin removed from\n              _list_reference of _atom_site_Fourier_occ_cos.\n              _atom_site_Fourier_occ_phase removed from\n              _list_reference of _atom_site_Fourier_occ_modulus.\n              _atom_site_Fourier_occ_modulus removed from\n              _list_reference of _atom_site_Fourier_occ_phase.\n              _atom_site_Fourier_occ_cos removed from\n              _list_reference of _atom_site_Fourier_occ_sin.\n              _atom_site_Fourier_rot_sin removed from\n              _list_reference of _atom_site_Fourier_rot_cos.\n              _atom_site_Fourier_rot_phase removed from\n              _list_reference of _atom_site_Fourier_rot_modulus.\n              _atom_site_Fourier_rot_modulus removed from\n              _list_reference of _atom_site_Fourier_rot_phase.\n              _atom_site_Fourier_rot_cos removed from\n              _list_reference of _atom_site_Fourier_rot_sin.\n              _atom_site_Fourier_temp_sin_U_ removed from\n              _list_reference of _atom_site_Fourier_cos_U_.\n              _atom_site_Fourier_temp_phase_U_ removed from\n              _list_reference of _atom_site_Fourier_modulus_U_.\n              _atom_site_Fourier_temp_modulus_U_ removed from\n              _list_reference of _atom_site_Fourier_phase_U_.\n              _atom_site_Fourier_temp_cos_U_ removed from\n              _list_reference of _atom_site_Fourier_sin_U_.   B. McMahon\n                                                              P. Edgington\n  1997-12-12  Several typos corrected                         P. Edgington\n  1997-12-12  Tabs removed                                    P. Edgington\n  1997-12-15  _enumeration_range    0.0: added to the\n              following items:\n              _atom_site_Fourier_disp_modulus\n              _atom_site_Fourier_occ_modulus\n              _atom_site_Fourier_rot_modulus\n              _atom_site_Fourier_temp_modulus_U_\n              _atom_site_phason_coeff\n              _cell_wave_vector_pressure_\n              _cell_wave_vector_temp_\n              _refine_ls_overall_phason_coeff.\n              _enumeration_range    0: added to the following\n              items:\n              _diffrn_reflns_by_class_number\n              _reflns_shell_by_class_number_measured_all\n              _reflns_shell_by_class_number_measured_obs\n              _enumeration_range   1:192 added to\n              _symmetry_equiv_position_number\n              _enumeration_range  1.1: added to\n              _symmetry_superspace_group_numb_IT              P. Edgington\n  1997-12-15  'obs' and 'observed' changed to 'gt'. References\n              to '_reflns_observed_criterion' changed to\n              '_reflns_threshold_expression'                  B. McMahon\n  1997-12-15  Items including *_superspace_symm_, _superspace_\n              and _symmetry_, renamed to _ssg_symmetry_ or\n              _symmetry_ssg_ (where appropriate). 'ssg' holds\n              for 'superspace group'                          I.D. Brown\n                                                              G. Madariaga\n                                                              B. McMahon\n  1997-12-15  _symmetry_ssg_numb_WJJ renamed to\n              _symmetry_ssg_code_WJJ                          G. Madariaga\n  1997-12-16  _atom_site_mod_refinement_flags split into\n              _atom_site_disp_refinement_flag,\n              _atom_site_occ_refinement_flag,\n              _atom_site_temp_refinement_flag                 I.D. Brown\n                                                              P. Edgington\n  1997-12-17  The following items:\n              _atom_site_spec_param_disp_code,\n              _atom_site_spec_param_occ_code,\n              _atom_site_spec_param_rot_code,\n              _atom_site_spec_param_temp_code,\n              _atom_site_spec_param_disp,\n              _atom_site_spec_param_occ,\n              _atom_site_spec_param_rot,\n              _atom_site_spec_param_temp_U,\n              _cell_matrix_W_\n              renamed as:\n              _atom_site_spec_func_disp_param_code,\n              _atom_site_spec_func_occ_param_code,\n              _atom_site_spec_func_rot_param_code,\n              _atom_site_spec_func_temp_param_code,\n              _atom_site_spec_func_disp_param,\n              _atom_site_spec_func_occ_param,\n              _atom_site_spec_func_rot_param,\n              _atom_site_spec_func_temp_param_U,\n              _cell_subsystem_matrix_W_\n              for a better introduction of new categories     G. Madariaga\n  1997-12-18  new categories defined:\n              ATOM_SITE_FOURIER_DISP, ATOM_SITE_FOURIER_OCC,\n              ATOM_SITE_FOURIER_ROT, ATOM_SITE_FOURIER_TEMP,\n              ATOM_SITE_FOURIER-WAVE_VECTOR,\n              ATOM_SITE_SPEC_FUNC_DISP,\n              ATOM_SITE_SPEC_FUNC_OCC, ATOM_SITE_SPEC_FUNC_ROT,\n              ATOM_SITE_SPEC_FUNC_TEMP, CELL_SUBSYSTEM,\n              CELL_WAVE_VECTOR, DIFFRN_REFLNS_CLASS,\n              REFINE_LS_CLASS, REFINE_LS_SPEC_FUNC_DISP,\n              REFINE_LS_SPEC_FUNC_OCC, REFINE_LS_SPEC_FUNC_ROT,\n              REFINE_LS_SPEC_FUNC_TEMP, REFINE_LS_SPEC_PARAM_DISP,\n              REFINE_LS_SPEC_PARAM_OCC, REFINE_LS_SPEC_PARAM_ROT,\n              REFINE_LS_SPEC_PARAM_TEMP, REFLNS_CLASS,\n              REFINE_SHELL_CLASS, SYMMETRY_SSG_EQUIV          B. McMahon\n  1997-12-18  added the appropriate items belonging to\n              CATEGORY_OVERVIEW and some examples. Dictionary\n              arranged a la Core.                             G. Madariaga\n  1997-12-18  ********vcif test passed***********             G. Madariaga\n  1998-01-08  *_U_ items converted to *_U (redundancy)        G. Madariaga\n  1998-05-20  Major changes:\n              The abbreviation 'temp' for 'temperature factor'\n              has been substituted by 'U'. It affects the\n              following categories and datanames:\n              ATOM_SITE_FOURIER_TEMP\n              _atom_site_Fourier_temp_label\n              _atom_site_Fourier_temp_element_U\n              _atom_site_Fourier_temp_cos_U\n              _atom_site_Fourier_temp_modulus_U\n              _atom_site_Fourier_temp_phase_U\n              _atom_site_Fourier_temp_sin_U\n              _atom_site_Fourier_temp_wave_vector_seq_id\n              ATOM_SITE_SPEC_FUNC_TEMP\n              _atom_site_spec_func_temp_element_U\n              _atom_site_spec_func_temp_label\n              _atom_site_spec_func_temp_param_code\n              _atom_site_spec_func_temp_param_U\n              REFINE_LS_SPEC_FUNC_TEMP\n              _refine_ls_spec_func_temp\n              _refine_ls_spec_func_temp_code\n              REFINE_LS_SPEC_PARAM_TEMP\n              _refine_ls_spec_param_temp\n              _refine_ls_spec_param_temp_code\n\n              _diffrn_reflns_by_class_number renamed to\n              _diffrn_reflns_class_number_of_reflns\n\n              _reflns_by_class_number_ renamed to\n              _reflns_class_number_of_reflns_\n\n              The part '_by_class' has been substituted by\n              'class' for a better link to the category\n              name. Affected datanames are:\n              _diffrn_reflns_by_class_av_R_eq\n              _diffrn_reflns_by_class_av_sgI/I\n              _diffrn_reflns_by_class_number\n              _diffrn_reflns_by_class_th_\n              _refine_ls_by_class_res_\n              _refine_ls_by_class_R_factor_\n              _refine_ls_by_class_R_Fsqd_factor\n              _refine_ls_by_class_R_I_factor\n              _refine_ls_by_class_wR_factor_\n              _reflns_by_class_number_\n              _reflns_shell_by_class_d_res_\n              _reflns_shell_by_class_meanI_over_sigI_\n              _reflns_shell_by_class_number_measured_\n              _reflns_shell_by_class_number_possible\n              _reflns_shell_by_class_number_unique_\n              _reflns_shell_by_class_percent_possible_\n              _reflns_shell_by_class_Rmerge_\n\n              *_extra_index_ renamed to *_index_m_.\n              list of affected datanames:\n              _diffrn_refln_extra_index_\n              _diffrn_reflns_limit_extra_index_\n              _diffrn_standard_refln_extra_index_\n              _exptl_crystal_face_extra_index_\n              _refln_extra_index_\n              _reflns_limit_extra_index_\n\n              _diffrn_reflns_class renamed to\n              _diffrn_reflns_class_description.\n\n              _diffrn_reflns_class_number renamed to\n              _diffrn_reflns_number_of_classes.\n\n              _diffrn_reflns_sat_maximum_order renamed to\n              _diffrn_reflns_satellite_order_max.\n\n              _diffrn_symmetry renamed to\n              _diffrn_symmetry_description\n\n              _refine_ls_class_wR_factor_gt removed.\n\n              _symmetry_ssg_equiv_position_number renamed to\n              _symmetry_ssg_equiv_positions_number.           I.D. Brown\n  1998-05-20  Less major and minor changes:\n              Several examples looped correctly. Some typos\n              corrected.                                      I.D. Brown\n  1998-05-21  _enumeration_range of _atom_site_rot_modulus\n              changed from 0.0:360.0 to 0.0:\n              Added _enumeration_default 0 to\n              _cell_subsystem_matrix_W_                       I.D. Brown\n  1998-05-21  More major changes:\n              _disp substituted by _displace since the latter\n              abbreviation already exists in coreCIF. However\n              some datanames (like\n              _atom_site_Fourier_displace_wave_vector_seq_id)\n              are probably too long. Let's try anyway.\n\n              _atom_site_Fourier_displace_,\n              _atom_site_Fourier_occ_,\n              _atom_site_Fourier_rot_ and\n              _atom_site_Fourier_U_ items renamed to:\n              _atom_site_displace_Fourier_,\n              _atom_site_occ_Fourier_,\n              _atom_site_rot_Fourier_ and\n              _atom_site_U_Fourier_. The corresponding\n              categories have been similarly changed          I.D. Brown\n  1998-05-21  _atom_site_Fourier_wave_vector_seq_id\n              included as _list_reference of\n              _atom_site_Fourier_wave_vector_                 G. Madariaga\n  1998-05-21  *_spec_func_ -> *_special_func_                 I.D. Brown\n  1998-05-22  *_spec_param_ -> *_special_param_               I.D. Brown\n  1998-05-22  _atom_site_special_func_displace_,\n              _atom_site_special_func_occ_,\n              _atom_site_special_func_rot_ and\n              _atom_site_special_func_U_ items renamed to:\n              _atom_site_displace_special_func_,\n              _atom_site_occ_special_func_,\n              _atom_site_rot_special_func_ and\n              _atom_site_U_special_func_.\n              _refine_ls_special_func_displace_,\n              _refine_ls_special_func_occ_,\n              _refine_ls_special_func_rot_ and\n              _refine_ls_special_func_U_ items renamed to:\n              _refine_ls_displace_special_func_,\n              _refine_ls_occ_special_func_,\n              _refine_ls_rot_special_func_ and\n              _refine_ls_U_special_func_.\n              _refine_ls_special_param_displace_,\n              _refine_ls_special_param_occ_,\n              _refine_ls_special_param_rot_ and\n              _refine_ls_special_param_U_ items renamed to:\n              _refine_ls_displace_special_param_,\n              _refine_ls_occ_special_param_,\n              _refine_ls_rot_special_param_ and\n              _refine_ls_U_special_param_. The corresponding\n              categories have been similarly changed          G. Madariaga\n  1998-05-22  *_Fourier_label -> *_Fourier_atom_site_label\n              *_special_func_label ->\n              *_special_func_atom_site_label\n              'element' referred to the temperature factor U\n              changed to 'tens_elem'                          I.D. Brown\n  1998-05-25  *_refinement_flag -> *_modulation_flag          I.D. Brown\n  1998-05-25  _refine_ls_*_special_param_ items renamed to\n              _refine_ls_*_special_func_param_                G. Madariaga\n  1998-05-26  _refine_ls_restrained_wR_gt deleted             G. Madariaga\n  1998-05-27  _diffrn_reflns_th_ renamed to\n              _diffrn_reflns_class_d_res_                     I.D. Brown\n  1998-05-27  _symmetry_ssg_equiv_pos_as_fract_coord renamed\n              to _symmetry_ssg_equiv_pos_as_xyz               I.D. Brown\n  1998-08-03  Fixed some typos; removed global_ block         B. McMahon\n  1998-08-04  Moved _diffrn_pressure_history and _diffrn_thermal_history\n              to core as _exptl_crystal_pressure_history and\n              _exptl_crystal_thermal_history; moved\n              _diffrn_symmetry_description and REFINE_LS_CLASS to core\n                                                              B. McMahon\n  1998-12-08  Version spellchecked and checked with vcif and cyclops, then\n              returned to Gotzon                              B. McMahon\n  1998-12-23  Categories involving special functions cross-\n              referenced. Some examples enlarged.             I.D. Brown\n  1998-12-23  Some items and categories alphabetically\n              reordered.                                      G. Madariaga\n  1998-12-23  _atom_site_phason_label renamed to\n              _atom_site_phason_atom_site_label               G. Madariaga\n  1998-12-23  _diffrn_reflns_number_of_classes removed.       G. Madariaga\n  1998-12-23  Merging of the following pairs of definitions:\n              _reflns_shell_class_d_res_high and\n              _reflns_shell_class_d_res_low\n\n              _reflns_shell_class_meanI_over_sigI_all and\n              _reflns_shell_class_meanI-over_sigI_gt\n\n              _reflns_shell_class_number_measured_all and\n              _reflns_shell_class_number_measured_gt\n\n              _reflns_shell_class_number_unique_all and\n              _reflns_shell_class_number_unique_gt\n\n              _reflns_shell_class_percent_possible_all and\n              _reflns_shell_class_percent_possible_gt\n\n              _reflns_shell_class_Rmerge_F_all and\n              _reflns_shell_class_Rmerge_F_gt\n\n              _reflns_shell_class_Rmerge_I_all and\n              _reflns_shell_class_Rmerge_I_gt.                H. Flack\n  1998-12-27  Modified the definitions of:\n              _atom_site_Fourier_wave_vector_,\n              _cell_wave_vector_,\n              _cell_subsystem_matrix_W_,\n              _symmetry_ssg_name,\n              _symmetry_ssg_name_IT and\n              _symmetry_ssg_name_WJJ                          G. Madariaga\n  1999-01-14  Added the following datanames:\n              _atom_site_phason_subsystem_code\n              _atom_site_aniso_subsystem_code\n              _atom_site_displace_Fourier_subsystem_code\n              _atom_site_occ_Fourier_subsystem_code\n              _atom_site_rot_Fourier_subsystem_code\n              _atom_site_U_Fourier_subsystem_code\n              _atom_site_displace_special_func_subsystem_code\n              _atom_site_occ_special_func_subsystem_code\n              _atom_site_rot_special_func_subsystem_code\n              _atom_site_U_special_func_subsystem_code\n              _geom_angle_atom_site_subsystem_code_\n              _geom_bond_atom_site_subsystem_code_\n              _geom_contact_atom_site_subsystem_code_\n              _geom_torsion_atom_site_subsystem_code_         V. Petricek\n  1999-01-24  More examples added to\n              ATOM_SITE_DISPLACE_FOURIER                      G. Madariaga\n  1999-02-28  _enumeration list of:\n              _atom_site_displace_Fourier_axis,\n              _atom_site_rot_Fourier_axis,\n              _atom_site_displace_special_func_axis and\n              _atom_site_rot_special_func_axis\n              enlarged to cover arbitrary axes different from\n              the crystallographic ones.                      G. Madariaga\n  1999-02-28  New datanames:\n              _atom_site_displace_Fourier_axes_description,\n              _atom_site_rot_Fourier_axes_description,\n              _atom_site_displace_special_func_axes_description\n              and _atom_site_rot_special_func_axes_description.\n                                                              G. Madariaga\n  1999-02-28  Modified the definitions of:\n              _atom_site_displace_Fourier_cos,\n              _atom_site_displace_Fourier_modulus and\n              _atom_site_displace_Fourier_sin                 G. Madariaga\n  1999-02-28  A new example added to ATOM_SITE_ROT_FOURIER\n              and ATOM_SITE_DISPLACE_FOURIER                      G. Madariaga\n  1999-04-01  Some cosmetic rearrangement of line endings to\n              improve the formatted version                   B. McMahon\n  1999-04-19  DIFFRN_REFLNS_CLASS and REFLNS_CLASS removed\n              (already in cif_core.dic 2.1)\n              _atom_site_Fourier_wave_vector renamed to\n              _atom_site_Fourier_wave_vector_description\n              _cell_reciprocal_basis renamed to\n              _cell_reciprocal_basis_description\n              _cell_subsystem renamed to\n              _cell_subsystem_description\n              _refine_ls_hydrogen_mod_param renamed to\n              _refine_ls_hydrogen_mod_flag\n              _refine_ls_*_special_func renamed to\n              _refine_ls_*_special_func_description.          I.D. Brown\n  1999-04-19  _symmetry_equiv_position_number:\n              _enumeration_range 1:192 changed to\n              _enumeration_range 1:                           I.D. Brown\n  1999-04-19  _refine_ls_*_special_func_param renamed to\n              _refine_ls_*_special_func_param_description.    G. Madariaga\n  1999-07-26  New datanames:\n              _atom_site_modulation_global_phase_t_           G. Madariaga\n  1999-07-29  A caution about the names of the items belonging\n              to SYMMETRY and SYMMETRY_SSG_EQUIV categories   I.D. Brown\n  1999-07-29  Definition of _atom_site_Fourier_wave_vector_\n              reworded                                        G. Madariaga\n  1999-07-29  Definition of _cell_subsystem_matrix_W_\n              completely reworded                             G. Madariaga\n  1999-07-29  ********vcif test passed***********             G. Madariaga\n  2000-04-20  merged Gotzon's revisions/my cosmetic changes   B. McMahon\n  2000-07-06  _aver -> _av in several _geom definitions\n              _type_construct entries commented out pending\n                some software implementation of\n                _type_construct validation\n              new categories added in several cases to house\n                data items that give collective descriptions of\n                other items individually looped together; new\n                categories are ATOM_SITES_DISPLACE_FOURIER,\n                ATOM_SITES_DISPLACE_SPECIAL_FUNC,\n                ATOM_SITES_ROT_FOURIER, ATOM_SITES_ROT_SPECIAL_FUNC,\n                CELL_WAVE_VECTORS\n              several stylistic and punctuation changes       B. McMahon\n  2000-07-19  Some further changes during COMCIFS review:\n              removed _audit_link_external_block_code and\n                *_description pending reworking of core\n                AUDIT_LINK category to include external\n                blocks. Description of the recommended usage\n                for block codes in modulated structures moved\n                to the discussion in data_audit_link_[ms].\n              [ms] added consistently to category descriptions\n                specific to this dictionary\n              REFLNS_SHELL_CLASS category removed because\n                this functionality is met in the Core by\n                REFLNS_CLASS\n              moved _refine_ls_F_calc_accuracy, *_details,\n                *_formula, _refine_ls_restrained_wR_all,\n                *_weighting_scheme to core\n              _refine_ls_hydrogen_mod_flag,\n                 _refine_ls_modulation_func_description,\n                 _refine_ls_overall_phason_coeff,\n                 _refine_ls_overall_phason_formula renamed as\n                 _refine_ls_mod_hydrogen_treatment,\n                 _refine_ls_mod_func_description,\n                 _refine_ls_mod_overall_phason_coeff,\n                 _refine_ls_mod_overall_phason_formula,\n                 respectively\n              First attempt to rename symmetry data names in\n                with the symcif proposals by changing\n                _symmetry_ to _space_group_ throughout. The\n                thinking is that the _ssg_ flag will indicate\n                superspace group within the existing (draft)\n                SPACE_GROUP category. I.D.Brown suggests that\n                there is no need for a special category for\n                equivalent positions; but I'm not sure at this\n                stage, and retain Gotzon's proposal until\n                further consideration is given to how to phase\n                out the old core _symmetry_ names\n              _symmetry_ssg_equiv_pos_as_xyz renamed\n                _space_group_ssg_equiv_pos_algebraic for\n                greater generality\n              Added example to _space_group_ssg_code_WJJ      B. McMahon\n  2000-10-16  Some additional changes:\n              -symmetry items. Changes consistent with\n               cif_sym.0.07:\n               _space_group_ssg_numb_IT changed to\n               _space_group_ssg_IT_number.\n               SPACE_GROUP_SSG_EQUIV category changed to\n               SPACE_GROUP_SYMOP.\n               _space_group_ssg_equiv_pos_algebraic,\n               _space_group_ssg_equiv_pos_seg_id changed to\n               _space_group_symop_ssg_operation_algebraic,\n               _space_group_symop_ssg_id.\n               _space_group_equivalent_position_number changed to\n               _space_group_symop_ssg_operations_number and\n               therefore changed from SPACE_GROUP to\n               SPACE_GROUP_SYMOP\n\n               'equivalent position' replaced by 'symmetry\n               operation' where neccessary (see _geom_*_site_symmetry_\n               items).\n\n              -New category ATOM_SITES_MODULATION. It contains\n               only the _atom_sites_modulation_global_phase_t_\n               items.\n\n              -Some minors changes.\n               Reference to JANA98 changed to JANA2000.\n               Some references corrected.                     G. Madariaga\n  2001-04-19  Treatment of special functions completely\n              changed.\n              The categories:\n                ATOM_SITE_ROT_SPECIAL_FUNC\n                ATOM_SITE_U_SPECIAL_FUNC\n                ATOM_SITES_DISPLACE_SPECIAL_FUNC\n                ATOM_SITES_ROT_SPECIAL_FUNC\n                REFINE_LS_DISPLACE_SPECIAL_FUNC\n                REFINE_LS_DISPLACE_SPECIAL_FUNC_PARAM\n                REFINE_LS_OCC_SPECIAL_FUNC\n                REFINE_LS_OCC_SPECIAL_FUNC_PARAM\n                REFINE_LS_ROT_SPECIAL_FUNC\n                REFINE_LS_ROT_SPECIAL_FUNC_PARAM\n                REFINE_LS_U_SPECIAL_FUNC\n                REFINE_LS_U_SPECIAL_FUNC_PARAM\n              have been removed.\n              The categories ATOM_SITE_DISPLACE_SPECIAL_FUNC\n              and ATOM_SITE_OCC_SPECIAL_FUNC have suffered\n              the following changes:\n                _atom_site_displace_special_func_axis,\n                _atom_site_displace_special_func_param,\n                _atom_site_displace_special_func_param_code,\n                _atom_site_displace_occ_func_param,\n                _atom_site_displace_occ_func_param_code\n              have been removed and substituted by:\n                _atom_site_displace_special_func_sawtooth_,\n                _atom_site_occ_special_func_crenel_.\n              All the examples have been accordingly changed.\n              The categories:\n                ATOM_SITE_DISPLACE_FOURIER,\n                ATOM_SITE_OCC_FOURIER,\n                ATOM_SITE_ROT_FOURIER,\n                ATOM_SITE_U_FOURIER\n              have been split. There are four new categories:\n                ATOM_SITE_DISPLACE_FOURIER_PARAM,\n                ATOM_SITE_OCC_FOURIER_PARAM,\n                ATOM_SITE_ROT_FOURIER_PARAM,\n                ATOM_SITE_U_FOURIER_PARAM\n              linked with the former ones through two new items:\n                _atom_site_displace_Fourier_id,\n                _atom_site_displace_Fourier_param_id\n              which are the _list_reference for the all the items\n              in each category. The examples have been changed\n              and some definitions slightly reworded.\n\n              Added the new category ATOM_SITE_PHASON.\n\n              Some cosmetic changes.                          I.D. Brown\n                                                              J.Westbrook\n  2001-05-12  *_subsystem_code items deleted except for\n              _atom_site_subsystem_code; corrected _list_reference\n              for _atom_site_Fourier_wave_vector_description and\n              _list_link_parent for _atom_site_U_Fourier_param_id;\n              moved _space_group_symop_ssg_operations_number to category\n              space_group as _space_group_ssg_symops_number (all\n              suggestions of IDB)                             B. McMahon\n 2001-05-28  _space_group_ssg_symops_number and\n             _cell_reciprocal_basis_vect_number now appear as\n             comments. They are only useful for some\n             _type_construct regex.\n             _cell_reciprocal_basis_vect_number has been\n             substituted by (_cell_modulation_dimension + 3)\n             in some definitions.                             G. Madariaga\n 2002-02-28  Definitions of:\n             _space_group_[ms], _space_group_ssg_name,\n             _space_group_ssg_name_IT,\n             _space_group_ssg_name_WJJ and\n             _space_group_symop_[ms]\n             reworded according to the rules given in the\n             dictionary cif_sym 1.0.                          G. Madariaga\n 2002-02-04  Release version 1.0. IUCr                        (B. McMahon)\n 2002-03-04  Cosmetic edits for formatted version             B. McMahon\n 2004-06-10  Further cosmetic edits for formatting in\n             International Tables Volume G                    B. McMahon\n 2005-01-06  Some realphabetisation                           B. McMahon\n 2005-01-17  NJ Ashcroft: minor corrections to hyphenation, spelling and\n                  punctuation\n              _audit_link_[ms]: definition edited slightly\n              _cell_wave_vectors_pressure_, _cell_wave_vectors_temp_:\n              definition edited slightly\n              _exptl_crystal_type_of_structure: definition edited\n              _space_group_ssg_IT_number, data_space_group_ssg_name_IT:\n              reference to Vol. C updated\n              _geom_torsion_: reference changed from Endeavour to Experientia\n2005-03-27   Addition of changes included in ITCG chapter 4.3 G. Madariaga\n2005-06-16   Category overviews added for all categories    NJ Ashcroft"]},"atom_site[ms]":{"_name":["_atom_site_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the ATOM_SITE category record details about\n               the atom sites in a crystal structure, such as the positional\n               coordinates, atomic displacement parameters, and magnetic moments\n               and directions. This category exists in the core CIF dictionary\n               but is extended in this dictionary by the addition of some items\n               that may appear in the main looped list of atom-site information."]},"atom_site_displace_modulation_flag":{"_name":["_atom_site_displace_modulation_flag"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration":["yes","y","no","n"],"_enumeration_detail":["displacive modulation","abbreviation for \"yes\"","no displacive modulation","abbreviation for \"no\""],"_enumeration_default":["no"],"_definition":["              A code that signals whether the structural model includes the\n               modulation of the positional coordinates of a given atom\n               site."]},"atom_site_occ_modulation_flag":{"_name":["_atom_site_occ_modulation_flag"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration":["yes","y","no","n"],"_enumeration_detail":["occupational modulation","abbreviation for \"yes\"","no occupational modulation","abbreviation for \"no\""],"_enumeration_default":["no"],"_definition":["              A code that signals whether the structural model includes the\n               modulation of the occupation of a given atom site."]},"atom_site_subsystem_code":{"_name":["_atom_site_subsystem_code"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_list_link_parent":["_cell_subsystem_code"],"_definition":["              A code that links a given atom or rigid-group site to one of the\n               subsystems present in a composite. This code provides an\n               alternative description for composites which is less explicit\n               than that based on linked data blocks (see the description in\n               this dictionary of _audit_link_[ms]). It must match one of\n               the labels specified for _cell_subsystem_code."]},"atom_site_u_modulation_flag":{"_name":["_atom_site_U_modulation_flag"],"_category":["atom_site"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_label"],"_enumeration":["yes","y","no","n"],"_enumeration_detail":["modulation of thermal parameters","abbreviation for \"yes\"","no modulation of thermal parameters","abbreviation for \"no\""],"_enumeration_default":["no"],"_definition":["              A code that signals whether the structural model includes the\n               modulation of the thermal parameters of a given atom\n               site."]},"atom_site_displace_fourier_[]":{"_name":["_atom_site_displace_Fourier_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     loop_\n         _atom_site_Fourier_wave_vector_seq_id\n         _atom_site_Fourier_wave_vector_x\n         _atom_site_Fourier_wave_vector_description\n              1       0.568           'First harmonic'\n              2       1.136           'Second harmonic'\n\n     loop_\n         _atom_site_displace_Fourier_id\n         _atom_site_displace_Fourier_atom_site_label\n         _atom_site_displace_Fourier_axis\n         _atom_site_displace_Fourier_wave_vector_seq_id\n              Nb1z1   Nb1     z       1\n              Nb1x2   Nb1     x       2\n              Nb1y2   Nb1     y       2\n              S1x1    S1      x       1\n              S1y1    S1      y       1\n              S1z1    S1      z       1\n              S1x2    S1      x       2\n              S1y2    S1      y       2\n              S1z2    S1      z       2","\n# NbS2 subsystem has been chosen as reference, i.e. its\n# W matrix is the unit matrix.\n\n     loop_\n         _cell_subsystem_code\n         _cell_subsystem_description\n         _cell_subsystem_matrix_W_1_1\n         _cell_subsystem_matrix_W_1_4\n         _cell_subsystem_matrix_W_2_2\n         _cell_subsystem_matrix_W_3_3\n         _cell_subsystem_matrix_W_4_1\n         _cell_subsystem_matrix_W_4_4\n              NbS2   '1st subsystem'  1 0 1 1 0 1\n              LaS    '2nd subsystem'  0 1 1 1 1 0\n\n# The modulation wave vectors are referred to the reciprocal\n# basis of each subsystem. They are related to the reciprocal\n# basis used to index the whole diffraction pattern through\n# the W matrices.\n\n     loop_\n         _atom_site_Fourier_wave_vector_seq_id\n         _atom_site_Fourier_wave_vector_x\n         _atom_site_Fourier_wave_vector_z\n         _atom_site_Fourier_wave_vector_description\n              1      0.568     0      'First harmonic'\n              2      1.136     0      'Second harmonic'\n              3      1.761     0.5    'First harmonic'\n              4      3.522     1.0    'Second harmonic'\n\n# The modulation coefficients given below are referred to\n# each subsystem.\n\n     loop_\n         _atom_site_displace_Fourier_id\n         _atom_site_displace_Fourier_atom_site_label\n         _atom_site_displace_Fourier_axis\n         _atom_site_displace_Fourier_wave_vector_seq_id\n              Nb1z1_NbS2    Nb1     z    1\n              Nb1x2_NbS2    Nb1     x    2\n              Nb1y2_NbS2    Nb1     y    2\n              S1x1_NbS2     S1      x    1\n              S1y1_NbS2     S1      y    1\n              S1z1_NbS2     S1      z    1\n              S1x2_NbS2     S1      x    2\n              S1y2_NbS2     S1      y    2\n              S1z2_NbS2     S1      z    2\n              La1x3_LaS     La1     x    3\n              La1y3_LaS     La1     y    3\n              La1z3_LaS     La1     z    3\n              La1x4_LaS     La1     x    4\n              La1y4_LaS     La1     y    4\n              La1z4_LaS     La1     z    4\n              S2x3_LaS      S2      x    3\n              S2y3_LaS      S2      y    3\n              S2z3_LaS      S2      z    3\n              S2x4_LaS      S2      x    4\n              S2y4_LaS      S2      y    4\n              S2z4_LaS      S2      z    4","\n#\n# The same structural data but expressed using a set of\n# linked data blocks\n#\n\n# Items concerning the modulated structure of the first\n# subsystem\n\ndata_LaSNbS2_MOD_NbS2\n\n     _audit_block_code         1997-07-24|LaSNbS2|G.M.|_MOD_NbS2\n\n     loop_\n         _audit_link_block_code\n         _audit_link_block_description\n1997-07-24|LaSNbS2|G.M.|\n                  'common experimental and publication data'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE\n                         'reference structure (common data)'\n1997-07-21|LaSNbS2|G.M.|_MOD\n                         'modulated structure (common data)'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE_NbS2\n                       'reference structure (1st subsystem)'\n.                      'modulated structure (1st subsystem)'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE_LaS\n                       'reference structure (2nd subsystem)'\n1997-07-21|LaSNbS2|G.M.|_MOD_LaS\n                       'modulated structure (2nd subsystem)'\n\n     loop_\n         _atom_site_Fourier_wave_vector_seq_id\n         _atom_site_Fourier_wave_vector_x\n         _atom_site_Fourier_wave_vector_description\n              1      0.568     'First harmonic'\n              2      1.136     'Second harmonic'\n\n     loop_\n         _atom_site_displace_Fourier_id\n         _atom_site_displace_Fourier_atom_site_label\n         _atom_site_displace_Fourier_axis\n         _atom_site_displace_Fourier_wave_vector_seq_id\n              Nb1z1   Nb1     z       1\n              Nb1x2   Nb1     x       2\n              Nb1y2   Nb1     y       2\n              S1x1    S1      x       1\n              S1y1    S1      y       1\n              S1z1    S1      z       1\n              S1x2    S1      x       2\n              S1y2    S1      y       2\n              S1z2    S1      z       2\n\n#### End of modulated structure first subsystem data ######\n\n# Items concerning the modulated structure of the second\n# subsystem\n\ndata_LaSNbS2_MOD_LaS\n\n     _audit_block_code          1997-07-24|LaSNbS2|G.M.|_MOD_LaS\n\n     loop_\n         _audit_link_block_code\n         _audit_link_block_description\n1997-07-24|LaSNbS2|G.M.|\n                  'common experimental and publication data'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE\n                         'reference structure (common data)'\n1997-07-21|LaSNbS2|G.M.|_MOD\n                         'modulated structure (common data)'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE_NbS2\n                       'reference structure (1st subsystem)'\n1997-07-21|LaSNbS2|G.M.|_MOD_NbS2\n                       'modulated structure (1st subsystem)'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE_LaS\n                       'reference structure (2nd subsystem)'\n.                      'modulated structure (2nd subsystem)'\n\n     loop_\n         _atom_site_Fourier_wave_vector_seq_id\n         _atom_site_Fourier_wave_vector_x\n         _atom_site_Fourier_wave_vector_z\n         _atom_site_Fourier_wave_vector_description\n              1      1.761   0.5   'First harmonic'\n              2      3.522   1.0   'Second harmonic'\n\n     loop_\n         _atom_site_displace_Fourier_id\n         _atom_site_displace_Fourier_atom_site_label\n         _atom_site_displace_Fourier_axis\n         _atom_site_displace_Fourier_wave_vector_seq_id\n              La1x1   La1     x       1\n              La1y1   La1     y       1\n              La1z1   La1     z       1\n              La1x2   La1     x       2\n              La1y2   La1     y       2\n              La1z2   La1     z       2\n              S2x1    S2      x       1\n              S2y1    S2      y       1\n              S2z1    S2      z       1\n              S2x2    S2      x       2\n              S2y2    S2      y       2\n              S2z2    S2      z       2\n\n### End of modulated structure second subsystem data ######","\n     _atom_sites_displace_Fourier_axes_description\n     ;   a1 and a2 are respectively the long molecular axis\n         and the axis normal to the mean molecular plane.\n     ;\n\n     loop_\n         _atom_site_displace_Fourier_id\n         _atom_site_displace_Fourier_atom_site_label\n         _atom_site_displace_Fourier_axis\n         _atom_site_displace_Fourier_wave_vector_seq_id\n              Byphenyl_a1_1    Biphenyl  a1    1"],"_example_detail":["\n    Example 1 - based on the modulated structure of inorganic misfit layer\n    (LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.\n    Matter, 3, 1247-1263].","\n    Example 2 - based on the modulated structure of inorganic misfit layer\n    (LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.\n    Matter, 3, 1247-1263].","\n    Example 3 - based on the modulated structure of inorganic misfit layer\n    (LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.\n    Matter, 3, 1247-1263].","\n    Example 4 - extracted from Baudour & Sanquer [Acta Cryst. (1983), B39,\n                75-84]. Note the entry from the ATOM_SITES_DISPLACE_FOURIER\n                category to describe collective information relating to all\n                the atom sites."],"_definition":["              Data items in the ATOM_SITE_DISPLACE_FOURIER category record\n               details about the Fourier components of the displacive modulation\n               of an atom site in a modulated structure. In the case of rigid\n               groups, items in this category would only include the\n               translational part of the modulation. The rotational part would\n               appear in a separate list of items belonging to the\n               ATOM_SITE_ROT_FOURIER category. The (in general complex)\n               coefficients of each Fourier component belong to the category\n               ATOM_SITE_DISPLACE_FOURIER_PARAM and are listed separately."]},"atom_site_displace_fourier_atom_site_label":{"_name":["_atom_site_displace_Fourier_atom_site_label"],"_category":["atom_site_displace_Fourier"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_displace_Fourier_id"],"_list_link_parent":["_atom_site_label"],"_definition":["              Modulation parameters are usually looped in separate lists.\n               Modulated parameters are the atom positions (displacive\n               modulation), the atomic occupation (occupational modulation)\n               and/or the atomic anisotropic (or isotropic) displacement\n               parameters (referred to as modulation of thermal parameters,\n               since the term 'displacement parameters' is ambiguous in this\n               context).  _atom_site_displace_Fourier_atom_site_label is the\n               code that identifies an atom or rigid group in a loop in which\n               the Fourier components of its displacive modulation are listed.\n               In the case of a rigid group, this list would only include the\n               translational part of its displacive modulation. The rotational\n               part (if any) would appear in a separate list (see\n               _atom_site_rot_Fourier_atom_site_label). This code must match\n               the _atom_site_label of the associated coordinate list and\n               conform to the rules described in _atom_site_label."]},"atom_site_displace_fourier_axis":{"_name":["_atom_site_displace_Fourier_axis"],"_category":["atom_site_displace_Fourier"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_displace_Fourier_id"],"_enumeration":["x","y","z","a1","a2","a3"],"_enumeration_detail":["displacement along the a axis","displacement along the b axis","displacement along the c axis","displacement along an arbitrary a1 axis","displacement along an arbitrary a2 axis","displacement along an arbitrary a3 axis"],"_definition":["              A label identifying the displacement component of a given atom\n               or rigid group that is being parameterized by Fourier series. a,\n               b and c are the basic lattice vectors of the reference structure.\n               For composites they refer to the reference structure of each\n               subsystem. a1, a2 and a3 are defined by\n               _atom_sites_displace_Fourier_axes_description."]},"atom_site_displace_fourier_id":{"_name":["_atom_site_displace_Fourier_id"],"_category":["atom_site_displace_Fourier"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_atom_site_displace_Fourier_param_id"],"_definition":["              A code identifying each component of the displacive modulation of\n               a given atom or rigid group when the modulation is expressed in\n               terms of Fourier series. In the case of a rigid group, it\n               applies only to the translational part of the distortion."]},"atom_site_displace_fourier_wave_vector_seq_id":{"_name":["_atom_site_displace_Fourier_wave_vector_seq_id"],"_category":["atom_site_displace_Fourier"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_site_displace_Fourier_id"],"_list_link_parent":["_atom_site_Fourier_wave_vector_seq_id"],"_definition":["              A numeric code identifying the wave vectors of the Fourier terms\n               used in the structural model to describe the displacive\n               modulation of an atom or rigid group. In the case of a rigid\n               group, it applies only to the translational part of the\n               distortion. This code must match\n               _atom_site_Fourier_wave_vector_seq_id."]},"atom_site_displace_fourier_param_[]":{"_name":["_atom_site_displace_Fourier_param_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     loop_\n         _atom_site_Fourier_wave_vector_seq_id\n         _atom_site_Fourier_wave_vector_x\n         _atom_site_Fourier_wave_vector_description\n              1       0.568           'First harmonic'\n              2       1.136           'Second harmonic'\n\n     loop_\n         _atom_site_displace_Fourier_id\n         _atom_site_displace_Fourier_atom_site_label\n         _atom_site_displace_Fourier_axis\n         _atom_site_displace_Fourier_wave_vector_seq_id\n              Nb1z1   Nb1     z       1\n              Nb1x2   Nb1     x       2\n              Nb1y2   Nb1     y       2\n              S1x1    S1      x       1\n              S1y1    S1      y       1\n              S1z1    S1      z       1\n              S1x2    S1      x       2\n              S1y2    S1      y       2\n              S1z2    S1      z       2\n\n     loop_\n         _atom_site_displace_Fourier_param_id\n         _atom_site_displace_Fourier_param_cos\n         _atom_site_displace_Fourier_param_sin\n              Nb1z1   -0.0006(2)   0.\n              Nb1x2    0.          0.0078(17)\n              Nb1y2   -0.0014(7)   0.\n              S1x1     0.         -0.0134(85)\n              S1y1    -0.0022(12)  0.\n              S1z1     0.0014(14)  0.\n              S1x2     0.         -0.0129(27)\n              S1y2    -0.0073(27)  0.\n              S1z2    -0.0012(3)   0.","\n# NbS2 subsystem has been chosen as reference, i.e. its\n# W matrix is the unit matrix.\n\n     loop_\n         _cell_subsystem_code\n         _cell_subsystem_description\n         _cell_subsystem_matrix_W_1_1\n         _cell_subsystem_matrix_W_1_4\n         _cell_subsystem_matrix_W_2_2\n         _cell_subsystem_matrix_W_3_3\n         _cell_subsystem_matrix_W_4_1\n         _cell_subsystem_matrix_W_4_4\n              NbS2   '1st subsystem'  1 0 1 1 0 1\n              LaS    '2nd subsystem'  0 1 1 1 1 0\n\n# The modulation wave vectors are referred to the reciprocal\n# basis of each subsystem. They are related to the reciprocal\n# basis used to index the whole diffraction pattern through\n# the W matrices.\n\n     loop_\n         _atom_site_Fourier_wave_vector_seq_id\n         _atom_site_Fourier_wave_vector_x\n         _atom_site_Fourier_wave_vector_z\n         _atom_site_Fourier_wave_vector_description\n              1      0.568     0      'First harmonic'\n              2      1.136     0      'Second harmonic'\n              3      1.761     0.5    'First harmonic'\n              4      3.522     1.0    'Second harmonic'\n\n# The modulation coefficients given below are referred to\n# each subsystem.\n\n     loop_\n         _atom_site_displace_Fourier_id\n         _atom_site_displace_Fourier_atom_site_label\n         _atom_site_displace_Fourier_axis\n         _atom_site_displace_Fourier_wave_vector_seq_id\n              Nb1z1_NbS2    Nb1     z    1\n              Nb1x2_NbS2    Nb1     x    2\n              Nb1y2_NbS2    Nb1     y    2\n              S1x1_NbS2     S1      x    1\n              S1y1_NbS2     S1      y    1\n              S1z1_NbS2     S1      z    1\n              S1x2_NbS2     S1      x    2\n              S1y2_NbS2     S1      y    2\n              S1z2_NbS2     S1      z    2\n              La1x3_LaS     La1     x    3\n              La1y3_LaS     La1     y    3\n              La1z3_LaS     La1     z    3\n              La1x4_LaS     La1     x    4\n              La1y4_LaS     La1     y    4\n              La1z4_LaS     La1     z    4\n              S2x3_LaS      S2      x    3\n              S2y3_LaS      S2      y    3\n              S2z3_LaS      S2      z    3\n              S2x4_LaS      S2      x    4\n              S2y4_LaS      S2      y    4\n              S2z4_LaS      S2      z    4\n\n     loop_\n         _atom_site_displace_Fourier_param_id\n         _atom_site_displace_Fourier_param_cos\n         _atom_site_displace_Fourier_param_sin\n              Nb1z1_NbS2   -0.0006(2)      0.\n              Nb1x2_NbS2    0.             0.0078(17)\n              Nb1y2_NbS2   -0.0014(7)      0.\n              S1x1_NbS2     0.            -0.0134(85)\n              S1y1_NbS2    -0.0022(12)     0.\n              S1z1_NbS2     0.0014(14)     0.\n              S1x2_NbS2     0.            -0.0129(27)\n              S1y2_NbS2    -0.0073(27)     0.\n              S1z2_NbS2    -0.0012(3)      0.\n              La1x3_LaS     0.            -0.0010(22)\n              La1y3_LaS     0.0174(4)      0.\n              La1z3_LaS    -0.0005(3)      0.\n              La1x4_LaS     0.             0.0144(7)\n              La1y4_LaS     0.0001(14)     0.\n              La1z4_LaS     0.0008(3)      0.\n              S2x3_LaS      0.             0.0059(70)\n              S2y3_LaS      0.0081(16)     0.\n              S2z3_LaS      0.0009(12)     0.\n              S2x4_LaS      0.            -0.0030(30)\n              S2y4_LaS      0.0002(56)     0.\n              S2z4_LaS      0.0007(10)     0.","\n#\n# The same structural data but expressed using a set of linked data blocks\n#\n\n# Items concerning the modulated structure of the first\n# subsystem\n\ndata_LaSNbS2_MOD_NbS2\n\n     _audit_block_code         1997-07-24|LaSNbS2|G.M.|_MOD_NbS2\n\n     loop_\n         _audit_link_block_code\n         _audit_link_block_description\n1997-07-24|LaSNbS2|G.M.|\n                      'common experimental and publication data'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE\n                             'reference structure (common data)'\n1997-07-21|LaSNbS2|G.M.|_MOD\n                             'modulated structure (common data)'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE_NbS2\n                           'reference structure (1st subsystem)'\n.                          'modulated structure (1st subsystem)'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE_LaS\n                           'reference structure (2nd subsystem)'\n1997-07-21|LaSNbS2|G.M.|_MOD_LaS\n                           'modulated structure (2nd subsystem)'\n\n\n     loop_\n         _atom_site_Fourier_wave_vector_seq_id\n         _atom_site_Fourier_wave_vector_x\n         _atom_site_Fourier_wave_vector_description\n              1      0.568     'First harmonic'\n              2      1.136     'Second harmonic'\n\n     loop_\n         _atom_site_displace_Fourier_id\n         _atom_site_displace_Fourier_atom_site_label\n         _atom_site_displace_Fourier_axis\n         _atom_site_displace_Fourier_wave_vector_seq_id\n              Nb1z1   Nb1     z       1\n              Nb1x2   Nb1     x       2\n              Nb1y2   Nb1     y       2\n              S1x1    S1      x       1\n              S1y1    S1      y       1\n              S1z1    S1      z       1\n              S1x2    S1      x       2\n              S1y2    S1      y       2\n              S1z2    S1      z       2\n\n     loop_\n         _atom_site_displace_Fourier_param_id\n         _atom_site_displace_Fourier_param_cos\n         _atom_site_displace_Fourier_param_sin\n              Nb1z1  -0.0006(2)      0.\n              Nb1x2   0.             0.0078(17)\n              Nb1y2  -0.0014(7)      0.\n              S1x1    0.            -0.0134(85)\n              S1y1   -0.0022(12)     0.\n              S1z1    0.0014(14)     0.\n              S1x2    0.            -0.0129(27)\n              S1y2   -0.0073(27)     0.\n              S1z2   -0.0012(3)      0.\n\n#### End of modulated structure first subsystem data ######\n\n# Items concerning the modulated structure of the second\n# subsystem\n\ndata_LaSNbS2_MOD_LaS\n\n     _audit_block_code          1997-07-24|LaSNbS2|G.M.|_MOD_LaS\n\n     loop_\n         _audit_link_block_code\n         _audit_link_block_description\n1997-07-24|LaSNbS2|G.M.|\n                      'common experimental and publication data'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE\n                             'reference structure (common data)'\n1997-07-21|LaSNbS2|G.M.|_MOD\n                             'modulated structure (common data)'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE_NbS2\n                           'reference structure (1st subsystem)'\n1997-07-21|LaSNbS2|G.M.|_MOD_NbS2\n                           'modulated structure (1st subsystem)'\n1997-07-24|LaSNbS2|G.M.|_REFRNCE_LaS\n                           'reference structure (2nd subsystem)'\n.                          'modulated structure (2nd subsystem)'\n\n     loop_\n         _atom_site_Fourier_wave_vector_seq_id\n         _atom_site_Fourier_wave_vector_x\n         _atom_site_Fourier_wave_vector_z\n         _atom_site_Fourier_wave_vector_description\n              1      1.761   0.5   'First harmonic'\n              2      3.522   1.0   'Second harmonic'\n\n     loop_\n         _atom_site_displace_Fourier_id\n         _atom_site_displace_Fourier_atom_site_label\n         _atom_site_displace_Fourier_axis\n         _atom_site_displace_Fourier_wave_vector_seq_id\n              La1x1   La1     x       1\n              La1y1   La1     y       1\n              La1z1   La1     z       1\n              La1x2   La1     x       2\n              La1y2   La1     y       2\n              La1z2   La1     z       2\n              S2x1    S2      x       1\n              S2y1    S2      y       1\n              S2z1    S2      z       1\n              S2x2    S2      x       2\n              S2y2    S2      y       2\n              S2z2    S2      z       2\n\n     loop_\n         _atom_site_displace_Fourier_param_id\n         _atom_site_displace_Fourier_param_cos\n         _atom_site_displace_Fourier_param_sin\n              La1x1   0.            -0.0010(22)\n              La1y1   0.0174(4)      0.\n              La1z1  -0.0005(3)      0.\n              La1x2   0.             0.0144(7)\n              La1y2   0.0001(14)     0.\n              La1z2   0.0008(3)      0.\n              S2x1    0.             0.0059(70)\n              S2y1    0.0081(16)     0.\n              S2z1    0.0009(12)     0.\n              S2x2    0.            -0.0030(30)\n              S2y2    0.0002(56)     0.\n              S2z2    0.0007(10)     0.\n\n### End of modulated structure second subsystem data ######","\n     _atom_sites_displace_Fourier_axes_description\n     ;   a1 and a2 are respectively the long molecular axis\n         and the axis normal to the mean molecular plane.\n     ;\n\n     loop_\n         _atom_site_displace_Fourier_id\n         _atom_site_displace_Fourier_atom_site_label\n         _atom_site_displace_Fourier_axis\n         _atom_site_displace_Fourier_wave_vector_seq_id\n              Byphenyl_a1_1    Biphenyl  a1    1\n\n     loop_\n         _atom_site_displace_Fourier_param_id\n         _atom_site_displace_Fourier_param_modulus\n         _atom_site_displace_Fourier_param_phase\n              Byphenyl_a1_1    0.035(5)       0."],"_example_detail":["\n    Example 1 - based on the modulated structure of inorganic misfit layer\n    (LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.\n    Matter, 3, 1247-1263].","\n    Example 2 - based on the modulated structure of inorganic misfit layer\n    (LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.\n    Matter, 3, 1247-1263].","\n    Example 3 - based on the modulated structure of inorganic misfit layer\n    (LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.\n    Matter, 3, 1247-1263].","\n    Example 4 - extracted from Baudour & Sanquer [Acta Cryst. (1983), B39,\n                75-84]. Note the entry from the ATOM_SITES_DISPLACE_FOURIER\n                category to describe collective information relating to all\n                the atom sites."],"_definition":["              Data items in the ATOM_SITE_DISPLACE_FOURIER_PARAM category\n               record details about the coefficients of the Fourier series\n               used to describe the displacive modulation of an atom or rigid\n               group. In the case of rigid groups, items in this category would\n               only include the translational part of the modulation. The\n               rotational part would appear in a separate list of items\n               belonging to the ATOM_SITE_ROT_FOURIER_PARAM category. The\n               Fourier components are defined in the category\n               ATOM_SITE_DISPLACE_FOURIER and are listed separately."]},"atom_site_displace_fourier_param_cos":{"_name":["_atom_site_displace_Fourier_param_cos"],"_category":["atom_site_displace_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_displace_Fourier_param_id"],"_enumeration_default":["0.0"],"_definition":["              The displacive distortion of a given atom or rigid group (see\n               also _atom_site_rot_Fourier_param_cos) is usually parameterized\n               by Fourier series. Each term of the series commonly adopts two\n               different representations: the sine-cosine form,\n                        Ac cos(2\\p k r)+As sin(2\\p k r),\n               and the modulus-argument form,\n                        |A| cos(2\\p k r+\\f),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_displace_Fourier_param_cos is the\n               cosine coefficient (Ac) corresponding to the Fourier term defined\n               by _atom_site_displace_Fourier_atom_site_label,\n               _atom_site_displace_Fourier_axis and\n               _atom_site_displace_Fourier_wave_vector_seq_id. Atomic or rigid-\n               group displacements must be expressed as fractions of the unit\n               cell or in angstroms if the modulations are referred to some\n               special axes defined by\n               _atom_sites_displace_Fourier_axes_description."]},"atom_site_displace_fourier_param_id":{"_name":["_atom_site_displace_Fourier_param_id"],"_category":["atom_site_displace_Fourier_param"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_displace_Fourier_id"],"_definition":["              A code identifying the (in general complex) coefficient of each\n               term present in the Fourier series describing the displacive\n               modulation of a given atom or rigid group. In the case of a rigid\n               group, it applies only to the translational part of the\n               distortion. This code must match _atom_site_displace_Fourier_id."]},"atom_site_displace_fourier_param_modulus":{"_name":["_atom_site_displace_Fourier_param_modulus"],"_category":["atom_site_displace_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_displace_Fourier_param_id"],"_enumeration_range":["0.0:"],"_enumeration_default":["0.0"],"_definition":["              The displacive distortion of a given atom or rigid group (see\n               also _atom_site_rot_Fourier_param_modulus) is usually\n               parameterized by Fourier series. Each term of the series commonly\n               adopts two different representations: the sine-cosine form,\n                        Ac cos(2\\p k r)+As sin(2\\p k r),\n               and the modulus-argument form,\n                        |A| cos(2\\p k r+\\f),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_displace_Fourier_param_modulus is\n               the modulus (|A|) of the complex amplitude corresponding to the\n               Fourier term defined by\n               _atom_site_displace_Fourier_atom_site_label,\n               _atom_site_displace_Fourier_axis and\n               _atom_site_displace_Fourier_wave_vector_seq_id. Atomic or rigid-\n               group displacements must be expressed as fractions of the unit\n               cell or in angstroms if the modulations are referred to some\n               special axes defined by\n               _atom_sites_displace_Fourier_axes_description."]},"atom_site_displace_fourier_param_phase":{"_name":["_atom_site_displace_Fourier_param_phase"],"_category":["atom_site_displace_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_displace_Fourier_param_id"],"_enumeration_range":["-1.0:1.0"],"_enumeration_default":["0.0"],"_units":["cy"],"_units_detail":["Cycles"],"_definition":["              The displacive distortion of a given atom or rigid group (see\n               also _atom_site_rot_Fourier_param_phase) is usually parameterized\n               by Fourier series. Each term of the series commonly adopts two\n               different representations: the sine-cosine form,\n                        Ac cos(2\\p k r)+As sin(2\\p k r),\n               and the modulus-argument form,\n                        |A| cos(2\\p k r+\\f),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_displace_Fourier_param_phase is the\n               phase (\\f/2\\p) in cycles of the complex amplitude corresponding\n               to the Fourier term defined by\n               _atom_site_displace_Fourier_atom_site_label,\n               _atom_site_displace_Fourier_axis and\n               _atom_site_displace_Fourier_wave_vector_seq_id."]},"atom_site_displace_fourier_param_sin":{"_name":["_atom_site_displace_Fourier_param_sin"],"_category":["atom_site_displace_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_displace_Fourier_param_id"],"_enumeration_default":["0.0"],"_definition":["              The displacive distortion of a given atom or rigid group (see\n               also _atom_site_rot_Fourier_param_sin) is usually parameterized\n               by Fourier series. Each term of the series commonly adopts two\n               different representations: the sine-cosine form,\n                        Ac cos(2\\p k r)+As sin(2\\p k r),\n               and the modulus-argument form,\n                        |A| cos(2\\p k r+\\f),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_displace_Fourier_param_sin is the\n               sine coefficient (As) corresponding to the Fourier term defined\n               by _atom_site_displace_Fourier_atom_site_label,\n               _atom_site_displace_Fourier_axis, and\n               _atom_site_displace_Fourier_wave_vector_seq_id. Atomic or rigid-\n               group displacements must be expressed as fractions of the unit\n               cell or in angstroms if the modulations are referred to some\n               special axes defined by\n               _atom_sites_displace_Fourier_axes_description."]},"atom_site_fourier_wave_vector_[]":{"_name":["_atom_site_Fourier_wave_vector_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     loop_\n         _atom_site_Fourier_wave_vector_seq_id\n         _atom_site_Fourier_wave_vector_x\n         _atom_site_Fourier_wave_vector_description\n              1       0.568           'First harmonic'\n              2       1.136           'Second harmonic'"],"_example_detail":["\n    Example 1 - based on the modulated structure of inorganic misfit layer\n    (LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.\n    Matter, 3, 1247-1263]."],"_definition":["              Data items in the ATOM_SITE_FOURIER_WAVE_VECTOR category record\n               details about the wave vectors of the Fourier terms used in the\n               structural model."]},"atom_site_fourier_wave_vector_description":{"_name":["_atom_site_Fourier_wave_vector_description"],"_category":["atom_site_Fourier_wave_vector"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_Fourier_wave_vector_seq_id"],"_example":["q(4)=q(1)+q(2)"],"_definition":["              A description of the linear combination involved in a given\n               Fourier wave vector used to describe the atomic modulation\n               functions."]},"atom_site_fourier_wave_vector_seq_id":{"_name":["_atom_site_Fourier_wave_vector_seq_id"],"_category":["atom_site_Fourier_wave_vector"],"_type":["numb"],"_list":["yes"],"_list_link_child":["_atom_site_displace_Fourier_wave_vector_seq_id","_atom_site_occ_Fourier_wave_vector_seq_id","_atom_site_rot_Fourier_wave_vector_seq_id","_atom_site_U_Fourier_wave_vector_seq_id"],"_definition":["              A numeric code identifying the wave vectors defined in\n               _atom_site_Fourier_wave_vector_."]},"atom_site_fourier_wave_vector_":{"_name":["_atom_site_Fourier_wave_vector_x","_atom_site_Fourier_wave_vector_y","_atom_site_Fourier_wave_vector_z"],"_category":["atom_site_Fourier_wave_vector"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_site_Fourier_wave_vector_seq_id"],"_enumeration_default":["0.0"],"_definition":["              Wave vectors of the Fourier terms used in the structural model\n               to describe the atomic modulation functions, expressed with\n               respect to the three-dimensional reciprocal basis that spans\n               the lattice of main reflections. They are linear combinations\n               with integer coefficients of the independent wave vectors given\n               in the _cell_wave_vector_ list. Therefore, a generic Fourier wave\n               vector is expressed as k=n(1)q(1)+...+n(p)q(p), where p is given\n               by _cell_modulation_dimension. In the case of composites\n               described in a single data block, these wave vectors are\n               expressed with respect to the three-dimensional reciprocal\n               basis of each subsystem (see _cell_subsystem_matrix_W_)."]},"atom_site_occ_fourier_[]":{"_name":["_atom_site_occ_Fourier_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     loop_\n         _atom_site_occ_Fourier_id\n         _atom_site_occ_Fourier_atom_site_label\n         _atom_site_occ_Fourier_wave_vector_seq_id\n              CuBr4_1  CuBr4   1\n              NC4_1_1  (NC4)1  1\n              NC4_2_1  (NC4)2  1"],"_example_detail":["\n    Example 1 - extracted from Madariaga, G., Z\\'u\\~niga, F.J., Paciorek, W.A.\n                & Bocanegra, E.H. [Acta Cryst. (1990), B46, 620-628]."],"_definition":["              Data items in the ATOM_SITE_OCC_FOURIER category record details\n               about the Fourier components of the occupational modulation of\n               the atom sites in a modulated structure. The (in general complex)\n               coefficients of each Fourier component belong to the category\n               ATOM_SITE_OCC_FOURIER_PARAM and are listed separately."]},"atom_site_occ_fourier_atom_site_label":{"_name":["_atom_site_occ_Fourier_atom_site_label"],"_category":["atom_site_occ_Fourier"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              Modulation parameters are usually looped in separate lists.\n               Modulated parameters are the atom positions (displacive\n               modulation), the atomic occupation (occupational modulation)\n               and/or the atomic anisotropic (or isotropic) displacement\n               parameters (referred to as modulation of thermal parameters,\n               since the term 'displacement parameters' is ambiguous in this\n               context). _atom_site_occ_Fourier_atom_site_label is the code that\n               identifies an atom in a loop in which the Fourier components of\n               its occupational modulation are listed. This code must\n               match the _atom_site_label of the associated coordinate list and\n               conform to the rules described in _atom_site_label."]},"atom_site_occ_fourier_id":{"_name":["_atom_site_occ_Fourier_id"],"_category":["atom_site_occ_Fourier"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_atom_site_occ_Fourier_param_id"],"_definition":["              A code identifying each component of the occupational modulation\n               of a given atom or rigid group when the modulation is\n               expressed in terms of Fourier series."]},"atom_site_occ_fourier_wave_vector_seq_id":{"_name":["_atom_site_occ_Fourier_wave_vector_seq_id"],"_category":["atom_site_occ_Fourier"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_site_occ_Fourier_id"],"_list_link_parent":["_atom_site_Fourier_wave_vector_seq_id"],"_definition":["              A numeric code identifying the wave vectors of the Fourier terms\n               used in the structural model to describe the modulation functions\n               corresponding to the occupational part of the distortion. This\n               code must match _atom_site_Fourier_wave_vector_seq_id."]},"atom_site_occ_fourier_param_[]":{"_name":["_atom_site_occ_Fourier_param_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     loop_\n         _atom_site_occ_Fourier_param_id\n         _atom_site_occ_Fourier_param_modulus\n         _atom_site_occ_Fourier_param_phase\n              CuBr4_1  0.397(11)    0.392(6)\n              NC4_1_1  0.216(42)   -0.047(33)\n              NC4_2_1  0.208(48)    0.132(27)"],"_example_detail":["\n    Example 1 - extracted from Madariaga, G., Z\\'u\\~niga, F.J., Paciorek, W.A.\n                & Bocanegra, E.H. [Acta Cryst. (1990), B46, 620-628]."],"_definition":["              Data items in the ATOM_SITE_OCC_FOURIER_PARAM category record\n               details about the coefficients of the Fourier series used to\n               describe the occupational modulation of the atom sites in a\n               modulated structure. The Fourier components are defined in the\n               category ATOM_SITE_OCC_FOURIER and are listed separately."]},"atom_site_occ_fourier_param_cos":{"_name":["_atom_site_occ_Fourier_param_cos"],"_category":["atom_site_occ_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_occ_Fourier_param_id"],"_enumeration_default":["0.0"],"_definition":["              The occupational distortion of a given atom or rigid group is\n               usually parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        Pc cos(2\\p k r)+Ps sin(2\\p k r),\n               and the modulus-argument form,\n                        |P| cos(2\\p k r+\\d),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_occ_Fourier_param_cos is the cosine\n               coefficient (Pc) corresponding to the Fourier term defined by\n               _atom_site_occ_Fourier_atom_site_label and\n               _atom_site_occ_Fourier_wave_vector_seq_id."]},"atom_site_occ_fourier_param_id":{"_name":["_atom_site_occ_Fourier_param_id"],"_category":["atom_site_occ_Fourier_param"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_occ_Fourier_id"],"_definition":["              A code identifying the (in general complex) coefficient of each\n               term present in the Fourier series describing the occupational\n               modulation of a given atom or rigid group. This code must match\n               _atom_site_occ_Fourier_id."]},"atom_site_occ_fourier_param_modulus":{"_name":["_atom_site_occ_Fourier_param_modulus"],"_category":["atom_site_occ_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_occ_Fourier_param_id"],"_enumeration_range":["0.0:"],"_enumeration_default":["0.0"],"_definition":["              The occupational distortion of a given atom or rigid group is\n               usually parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        Pc cos(2\\p k r)+Ps sin(2\\p k r),\n               and the modulus-argument form,\n                        |P| cos(2\\p k r+\\d),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_occ_Fourier_param_modulus is the\n               modulus (|P|) of the complex amplitude corresponding to the\n               Fourier term defined by _atom_site_occ_Fourier_atom_site_label\n               and _atom_site_occ_Fourier_wave_vector_seq_id."]},"atom_site_occ_fourier_param_phase":{"_name":["_atom_site_occ_Fourier_param_phase"],"_category":["atom_site_occ_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_occ_Fourier_param_id"],"_enumeration_range":["-1.0:1.0"],"_enumeration_default":["0.0"],"_units":["cy"],"_units_detail":["Cycles"],"_definition":["              The occupational distortion of a given atom or rigid group is\n               usually parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        Pc cos(2\\p k r)+Ps sin(2\\p k r),\n               and the modulus-argument form,\n                        |P| cos(2\\p k r+\\d),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_occ_Fourier_param_phase is the phase\n               (\\d/2\\p) in cycles corresponding to the Fourier term defined by\n               _atom_site_occ_Fourier_atom_site_label and\n               _atom_site_occ_Fourier_wave_vector_seq_id."]},"atom_site_occ_fourier_param_sin":{"_name":["_atom_site_occ_Fourier_param_sin"],"_category":["atom_site_occ_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_occ_Fourier_param_id"],"_enumeration_default":["0.0"],"_definition":["              The occupational distortion of a given atom or rigid group is\n               usually parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        Pc cos(2\\p k r)+Ps sin(2\\p k r),\n               and the modulus-argument form,\n                        |P| cos(2\\p k r+\\d),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_occ_Fourier_param_sin is the sine\n               coefficient (Ps) corresponding to the Fourier term defined by\n               _atom_site_occ_Fourier_atom_site_label and\n               _atom_site_occ_Fourier_wave_vector_seq_id."]},"atom_site_phason_[]":{"_name":["_atom_site_phason_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the ATOM_SITE_PHASON category record details\n               about the atomic phason correction. Although this kind of\n               correction is intended to be overall, some refinement programs\n               (for example, JANA2000) allow for this (theoretically dubious)\n               atom-dependent phason treatment."]},"atom_site_phason_atom_site_label":{"_name":["_atom_site_phason_atom_site_label"],"_category":["atom_site_phason"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The code that identifies an atom or rigid group in a loop in\n               which the phason coefficients are listed. Although this kind of\n               correction is intended to be overall, some refinement programs\n               (for example, JANA2000) allow an independent phason correction\n               for each atom or rigid group. In this case,\n               _atom_site_phason_formula and _atom_site_phason_coeff should be\n               used (see also _refine_ls_mod_overall_phason_). This code must\n               match the _atom_site_label of the associated coordinate list and\n               conform to the rules described in _atom_site_label."]},"atom_site_phason_coeff":{"_name":["_atom_site_phason_coeff"],"_category":["atom_site_phason"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_phason_atom_site_label"],"_enumeration_range":["0.0:"],"_enumeration_default":["0.0"],"_definition":["              The phason coefficient used to calculate (with the appropriate\n               expression given in _atom_site_phason_formula) the atomic phason\n               correction. Although this kind of correction is intended to be\n               overall, some refinement programs (for example, JANA2000) allow\n               an independent phason correction for each atom or rigid group. In\n               this case, _atom_site_phason_formula and _atom_site_phason_coeff\n               should be used (see also _refine_ls_mod_overall_phason_)."]},"atom_site_phason_formula":{"_name":["_atom_site_phason_formula"],"_category":["atom_site_phason"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_phason_atom_site_label"],"_enumeration":["Axe","Ovr"],"_enumeration_detail":["Axe, J. D. (1980). Phys. Rev. B, 21, 4181-4190.","Overhauser, A. W. (1971). Phys. Rev. B, 3, 3173-3182."],"_definition":["              The formula used for the phason correction. Although both kinds\n               of corrections are intended to be overall, some refinement\n               programs (for example, JANA2000) allow an independent phason\n               correction for each atom or rigid group. In this case,\n               _atom_site_phason_formula and _atom_site_phason_coeff should\n               be used (see also _refine_ls_mod_overall_phason_)."]},"atom_site_rot_fourier_[]":{"_name":["_atom_site_rot_Fourier_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     loop_\n         _atom_site_rot_Fourier_id\n         _atom_site_rot_Fourier_atom_site_label\n         _atom_site_rot_Fourier_axis\n         _atom_site_rot_Fourier_wave_vector_seq_id\n              SeO4_x_1     SeO4    x       1\n              SeO4_y_1     SeO4    y       1","\n     _atom_sites_rot_Fourier_axes_description\n     ;   a1 and a2 are respectively the long molecular axis\n         and the axis normal to the mean molecular plane.\n     ;\n     loop_\n         _atom_site_rot_Fourier_id\n         _atom_site_rot_Fourier_atom_site_label\n         _atom_site_rot_Fourier_axis\n         _atom_site_rot_Fourier_wave_vector_seq_id\n              Ph1_a1_1  Phenyl1   a1    1\n              Ph2_a1_1  Phenyl2   a1    1\n              Bph_a2_1  Biphenyl  a2    1"],"_example_detail":["\n    Example 1 - example corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~.","\n    Example 2 - extracted from Baudour & Sanquer [Acta Cryst. (1983), B39,\n                75-84]. Note the entry from the ATOM_SITES_ROT_FOURIER\n                category to describe collective information relating to all\n                the atom sites."],"_definition":["              Data items in the ATOM_SITE_ROT_FOURIER category record details\n               about the Fourier components present in the rotational part of\n               the displacive modulation of a given rigid group. The\n               translational part would appear in a separate list of items\n               belonging to the ATOM_SITE_DISPLACE_FOURIER category. The (in\n               general complex) coefficients of each Fourier component belong\n               to the category ATOM_SITE_ROT_FOURIER_PARAM and are listed\n               separately."]},"atom_site_rot_fourier_atom_site_label":{"_name":["_atom_site_rot_Fourier_atom_site_label"],"_category":["atom_site_rot_Fourier"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_rot_Fourier_id"],"_list_link_parent":["_atom_site_label"],"_definition":["              Modulation parameters are usually looped in separate lists.\n               Modulated parameters are the atom positions (displacive\n               modulation), the atomic occupation (occupational modulation)\n               and/or the atomic anisotropic (or isotropic) displacement\n               parameters (referred to as modulation of thermal parameters,\n               since the term 'displacement parameters' is ambiguous in this\n               context). _atom_site_rot_Fourier_atom_site_label is the code that\n               identifies a rigid group in a loop in which the Fourier\n               components of the rotational part of its displacive modulation\n               are listed. The translational part (if any) would appear in a\n               separate list (see _atom_site_displace_Fourier_atom_site_label).\n               This code must match the _atom_site_label of the associated\n               coordinate list and conform to the rules described in\n               _atom_site_label."]},"atom_site_rot_fourier_axis":{"_name":["_atom_site_rot_Fourier_axis"],"_category":["atom_site_rot_Fourier"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_rot_Fourier_id"],"_enumeration":["x","y","z","a1","a2","a3"],"_enumeration_detail":["rotation around the a axis","rotation around the b axis","rotation around the c axis","rotation around an arbitrary a1 axis","rotation around an arbitrary a2 axis","rotation around an arbitrary a3 axis"],"_definition":["              A label identifying the rotation component around a fixed point\n               of a given rigid group whose modulation is being parameterized by\n               Fourier series. a, b and c are the basic lattice vectors of the\n               reference structure. For composites they refer to the reference\n               structure of each subsystem. a~1~, a~2~ and a~3~ are defined by\n               _atom_sites_rot_Fourier_axes_description."]},"atom_site_rot_fourier_id":{"_name":["_atom_site_rot_Fourier_id"],"_category":["atom_site_rot_Fourier"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_atom_site_rot_Fourier_param_id"],"_definition":["              A code identifying each component of the rotational modulation of\n               a given rigid group when the modulation is expressed in terms of\n               Fourier series."]},"atom_site_rot_fourier_wave_vector_seq_id":{"_name":["_atom_site_rot_Fourier_wave_vector_seq_id"],"_category":["atom_site_rot_Fourier"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_site_rot_Fourier_id"],"_list_link_parent":["_atom_site_Fourier_wave_vector_seq_id"],"_definition":["              A numeric code identifying the wave vectors of the Fourier terms\n               used in the structural model to describe the modulation functions\n               corresponding to the rotational distortion of a rigid group. This\n               code must match _atom_site_Fourier_wave_vector_seq_id."]},"atom_site_rot_fourier_param_[]":{"_name":["_atom_site_rot_Fourier_param_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     loop_\n         _atom_site_rot_Fourier_param_id\n         _atom_site_rot_Fourier_param_cos\n         _atom_site_rot_Fourier_param_sin\n              SeO4_x_1    -4.2(1)   0.91(3)\n              SeO4_y_1     4.3(1)   0.","\n     _atom_sites_rot_Fourier_axes_description\n     ;   a1 and a2 are respectively the long molecular axis\n         and the axis normal to the mean molecular plane.\n     ;\n     loop_\n         _atom_site_rot_Fourier_param_id\n         _atom_site_rot_Fourier_param_modulus\n         _atom_site_rot_Fourier_param_phase\n              Ph1_a1_1  11.0(2)  0.\n              Ph2_a1_1  11.0(2)  0.5\n              Bph_a2_1   1.0(1)  0.25"],"_example_detail":["\n    Example 1 - example corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~.","\n    Example 2 - extracted from Baudour & Sanquer [Acta Cryst. (1983), B39,\n                75-84]. Note the entry from the ATOM_SITES_ROT_FOURIER\n                category to describe collective information relating to all\n                the atom sites."],"_definition":["              Data items in the ATOM_SITE_ROT_FOURIER_PARAM category record\n               details about the coefficients of the Fourier series used to\n               describe the rotational component of the displacive modulation of\n               a given rigid group. The translational part would appear in a\n               separate list of items belonging to the\n               ATOM_SITE_DISPLACE_FOURIER_PARAM category. The Fourier components\n               are defined in the category ATOM_SITE_ROT_FOURIER and are listed\n               separately."]},"atom_site_rot_fourier_param_cos":{"_name":["_atom_site_rot_Fourier_param_cos"],"_category":["atom_site_rot_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_rot_Fourier_param_id"],"_enumeration_default":["0.0"],"_units":["deg"],"_units_detail":["Degrees"],"_definition":["              The displacive distortion of a given rigid group is not\n               completely described by _atom_site_displace_Fourier_. The rigid\n               rotation of the group around a given axis passing through a fixed\n               point (for example, the centre of mass of the group) is usually\n               parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        Rc cos(2\\p k r)+Rs sin(2\\p k r),\n               and the modulus-argument form,\n                        |R| cos(2\\p k r+\\y),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_rot_Fourier_param_cos is the cosine\n               coefficient (Rc) in degrees corresponding to the Fourier term\n               defined by _atom_site_rot_Fourier_atom_site_label,\n               _atom_site_rot_Fourier_axis and\n               _atom_site_rot_Fourier_wave_vector_seq_id."]},"atom_site_rot_fourier_param_id":{"_name":["_atom_site_rot_Fourier_param_id"],"_category":["atom_site_rot_Fourier_param"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_rot_Fourier_id"],"_definition":["              A code identifying the (in general complex) coefficient of each\n               term present in the Fourier series describing the rotational part\n               of the displacive modulation of a given rigid group. This code\n               must match _atom_site_rot_Fourier_id."]},"atom_site_rot_fourier_param_modulus":{"_name":["_atom_site_rot_Fourier_param_modulus"],"_category":["atom_site_rot_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_rot_Fourier_param_id"],"_enumeration_range":["0.0:"],"_enumeration_default":["0.0"],"_units":["deg"],"_units_detail":["Degrees"],"_definition":["              The displacive distortion of a given rigid group is not\n               completely described by _atom_site_displace_Fourier_. The rigid\n               rotation of the group around a given axis passing through a fixed\n               point (for example, the centre of mass of the group) is usually\n               parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        Rc cos(2\\p k r)+Rs sin(2\\p k r),\n               and the modulus-argument form,\n                        |R| cos(2\\p k r+\\y),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_rot_Fourier_param_modulus is the\n               modulus (|R|) in degrees of the complex amplitude corresponding\n               to the Fourier term defined by\n               _atom_site_rot_Fourier_atom_site_label,\n               _atom_site_rot_Fourier_axis and\n               _atom_site_rot_Fourier_wave_vector_seq_id."]},"atom_site_rot_fourier_param_phase":{"_name":["_atom_site_rot_Fourier_param_phase"],"_category":["atom_site_rot_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_rot_Fourier_param_id"],"_enumeration_range":["-1.0:1.0"],"_enumeration_default":["0.0"],"_units":["cy"],"_units_detail":["Cycles"],"_definition":["              The displacive distortion of a given rigid group is not\n               completely described by _atom_site_displace_Fourier_. The rigid\n               rotation of the group around a given axis passing through a fixed\n               point (for example, the centre of mass of the group) is usually\n               parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        Rc cos(2\\p k r)+Rs sin(2\\p k r),\n               and the modulus-argument form,\n                        |R| cos(2\\p k r+\\y),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_rot_Fourier_param_phase is the phase\n               (\\y/2\\p) in cycles of the complex amplitude corresponding to the\n               Fourier term defined by _atom_site_rot_Fourier_atom_site_label,\n               _atom_site_rot_Fourier_axis and\n               _atom_site_rot_Fourier_wave_vector_seq_id."]},"atom_site_rot_fourier_param_sin":{"_name":["_atom_site_rot_Fourier_param_sin"],"_category":["atom_site_rot_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_rot_Fourier_param_id"],"_enumeration_default":["0.0"],"_units":["deg"],"_units_detail":["Degrees"],"_definition":["              The displacive distortion of a given rigid group is not\n               completely described by _atom_site_displace_Fourier_. The rigid\n               rotation of the group around a given axis passing through a fixed\n               point (for example, the centre of mass of the group) is usually\n               parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        Rc cos(2\\p k r)+Rs sin(2\\p k r),\n               and the modulus-argument form,\n                        |R| cos(2\\p k r+\\y),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_rot_Fourier_param_sin is the sine\n               coefficient (Rs) in degrees corresponding to the Fourier term\n               defined by _atom_site_rot_Fourier_atom_site_label,\n               _atom_site_rot_Fourier_axis and\n               _atom_site_rot_Fourier_wave_vector_seq_id."]},"atom_site_u_fourier_[]":{"_name":["_atom_site_U_Fourier_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     loop_\n         _atom_site_U_Fourier_id\n         _atom_site_U_Fourier_atom_site_label\n         _atom_site_U_Fourier_tens_elem\n         _atom_site_U_Fourier_wave_vector_seq_id\n              Mn_U11_2  Mn  U11  2\n              Mn_U22_2  Mn  U22  2\n              Mn_U33_2  Mn  U33  2\n              Mn_U12_2  Mn  U12  2\n              Mn_U13_2  Mn  U13  2\n              Mn_U23_2  Mn  U23  2\n              Cl1_U11_2 Cl1 U11  2\n              Cl1_U22_2 Cl1 U22  2\n              Cl1_U33_2 Cl1 U33  2\n              Cl1_U12_2 Cl1 U12  2\n              Cl1_U13_2 Cl1 U13  2\n              Cl1_U23_2 Cl1 U23  2\n\n     # - - - - data truncated for brevity - - - -"],"_example_detail":["\n    Example 1 - extracted from Meyer, Paciorek, Schenk, Chapuis & Depmeier\n                [Acta Cryst. (1994), B50, 333-343]."],"_definition":["              Data items in the ATOM_SITE_U_FOURIER category record details\n               about the Fourier components describing the modulation of the\n               atomic thermal parameters in a modulated structure."]},"atom_site_u_fourier_atom_site_label":{"_name":["_atom_site_U_Fourier_atom_site_label"],"_category":["atom_site_U_Fourier"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_U_Fourier_id"],"_list_link_parent":["_atom_site_label"],"_definition":["              Modulation parameters are usually looped in separate lists.\n               Modulated parameters are the atom positions (displacive\n               modulation), the atomic occupation (occupational modulation)\n               and/or the atomic anisotropic (or isotropic) displacement\n               parameters (referred to as modulation of thermal parameters,\n               since the term 'displacement parameters' is ambiguous in this\n               context). _atom_site_U_Fourier_atom_site_label is the code that\n               identifies an atom in a loop in which the Fourier components of\n               its thermal-parameters modulation are listed.  This code must\n               match the _atom_site_label of the associated coordinate list\n               and conform to the rules described in _atom_site_label."]},"atom_site_u_fourier_id":{"_name":["_atom_site_U_Fourier_id"],"_category":["atom_site_U_Fourier"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_atom_site_U_Fourier_param_id"],"_definition":["              A code identifying each Fourier component used to describe the\n               modulation of the atomic thermal parameters."]},"atom_site_u_fourier_tens_elem":{"_name":["_atom_site_U_Fourier_tens_elem"],"_category":["atom_site_U_Fourier"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_site_U_Fourier_id"],"_enumeration":["U11","U12","U13","U22","U23","U33","Uiso"],"_enumeration_detail":["modulation of U11","modulation of U12","modulation of U13","modulation of U22","modulation of U23","modulation of U33","modulation of U~isotropic~"],"_definition":["              A label identifying the temperature tensor element U(ij) of a\n               given atom or rigid group whose modulation is being parameterized\n               by Fourier series."]},"atom_site_u_fourier_wave_vector_seq_id":{"_name":["_atom_site_U_Fourier_wave_vector_seq_id"],"_category":["atom_site_U_Fourier"],"_type":["numb"],"_list":["yes"],"_list_reference":["_atom_site_U_Fourier_id"],"_list_link_parent":["_atom_site_Fourier_wave_vector_seq_id"],"_definition":["              A numeric code identifying the wave vectors of the Fourier terms\n               used to describe the modulation functions corresponding to the\n               temperature factors of an atom or rigid group. This code must\n               match _atom_site_Fourier_wave_vector_seq_id."]},"atom_site_u_fourier_param_[]":{"_name":["_atom_site_U_Fourier_param_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     loop_\n         _atom_site_U_Fourier_param_id\n         _atom_site_U_Fourier_param_modulus\n         _atom_site_U_Fourier_param_phase\n              Mn_U11_2  0.003(3)  0.0\n              Mn_U22_2  0.0       0.0\n              Mn_U33_2  0.017(2)  0.0\n              Mn_U12_2  0.0       0.0\n              Mn_U13_2  0.00(2)   0.5\n              Mn_U23_2  0.0       0.0\n              Cl1_U11_2 0.003(3)  0.5\n              Cl1_U22_2 0.005(3)  0.0\n              Cl1_U33_2 0.020(3)  0.0\n              Cl1_U12_2 0.008(3)  0.0\n              Cl1_U13_2 0.02(2)   0.75\n              Cl1_U23_2 0.03(3)   0.25\n\n     # - - - - data truncated for brevity - - - -"],"_example_detail":["\n    Example 1 - extracted from Meyer, Paciorek, Schenk, Chapuis & Depmeier\n                [Acta Cryst. (1994), B50, 333-343]."],"_definition":["              Data items in the ATOM_SITE_U_FOURIER category record details\n               about the coefficients of the Fourier series used to describe the\n               modulation of the atomic thermal parameters in a modulated\n               structure. The Fourier components are defined in the category\n               ATOM_SITE_U_FOURIER and are listed separately."]},"atom_site_u_fourier_param_cos":{"_name":["_atom_site_U_Fourier_param_cos"],"_category":["atom_site_U_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_U_Fourier_param_id"],"_enumeration_default":["0.0"],"_units":["A^2^"],"_units_detail":["Angstroms squared"],"_definition":["              The modulation of the atomic thermal parameters is usually\n               parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        U(ij)c cos(2\\p k r)+U(ij)s sin(2\\p k r),\n               and the modulus-argument form,\n                        |U(ij)| cos(2\\p k r+\\c),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_U_Fourier_param_cos is the cosine\n               coefficient [U(ij)c], in angstroms squared, corresponding to\n               the Fourier term defined by\n               _atom_site_U_Fourier_atom_site_label,\n               _atom_site_U_Fourier_tens_elem and\n               _atom_site_U_Fourier_wave_vector_seq_id."]},"atom_site_u_fourier_param_id":{"_name":["_atom_site_U_Fourier_param_id"],"_category":["atom_site_U_Fourier_param"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_U_Fourier_id"],"_definition":["              A code identifying the (in general complex) coefficient of each\n               term present in the Fourier series describing the modulation of\n               the atomic thermal parameters. This code must match\n               _atom_site_U_Fourier_id."]},"atom_site_u_fourier_param_modulus":{"_name":["_atom_site_U_Fourier_param_modulus"],"_category":["atom_site_U_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_U_Fourier_param_id"],"_enumeration_range":["0.0:"],"_enumeration_default":["0.0"],"_units":["A^2^"],"_units_detail":["Angstroms squared"],"_definition":["              The modulation of the atomic thermal parameters is usually\n               parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        U(ij)c cos(2\\p k r)+U(ij)s sin(2\\p k r),\n               and the modulus-argument form,\n                        |U(ij)| cos(2\\p k r+\\c),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_U_Fourier_param_modulus is the\n               modulus [|U(ij)|], in angstroms squared, of the complex\n               amplitudes corresponding to the Fourier term defined by\n               _atom_site_U_Fourier_atom_site_label,\n               _atom_site_U_Fourier_tens_elem and\n               _atom_site_U_Fourier_wave_vector_seq_id."]},"atom_site_u_fourier_param_phase":{"_name":["_atom_site_U_Fourier_param_phase"],"_category":["atom_site_U_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_U_Fourier_param_id"],"_enumeration_range":["-1.0:1.0"],"_enumeration_default":["0.0"],"_units":["cy"],"_units_detail":["Cycles"],"_definition":["              The modulation of the atomic thermal parameters is usually\n               parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        U(ij)c cos(2\\p k r)+U(ij)s sin(2\\p k r),\n               and the modulus-argument form,\n                        |U(ij)| cos(2\\p k r+\\c),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_U_Fourier_param_phase is the phase\n               (\\c/2\\p), in cycles, of the complex amplitude corresponding to\n               the Fourier term defined by _atom_site_U_Fourier_atom_site_label,\n               _atom_site_U_Fourier_tens_elem and\n               _atom_site_U_Fourier_wave_vector_seq_id."]},"atom_site_u_fourier_param_sin":{"_name":["_atom_site_U_Fourier_param_sin"],"_category":["atom_site_U_Fourier_param"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_U_Fourier_param_id"],"_enumeration_default":["0.0"],"_units":["A^2^"],"_units_detail":["Angstroms squared"],"_definition":["              The modulation of the atomic thermal parameters is usually\n               parameterized by Fourier series. Each term of the series\n               commonly adopts two different representations: the sine-cosine\n               form,\n                        U(ij)c cos(2\\p k r)+U(ij)s sin(2\\p k r),\n               and the modulus-argument form,\n                        |U(ij)| cos(2\\p k r+\\c),\n               where k is the wave vector of the term and r is the atomic\n               average position. _atom_site_U_Fourier_param_sin is the sine\n               coefficient [U(ij)s], in angstroms squared, corresponding to\n               the Fourier term defined by\n               _atom_site_U_Fourier_atom_site_label,\n               _atom_site_U_Fourier_tens_elem\n               and _atom_site_U_Fourier_wave_vector_seq_id."]},"atom_site_displace_special_func_[]":{"_name":["_atom_site_displace_special_func_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n#   In this example the displacive modulation of the O(4)\n#   atom was modelled using a sawtooth-shaped function.\n# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n     loop_\n         _atom_site_displace_special_func_atom_site_label\n         _atom_site_displace_special_func_sawtooth_ax\n         _atom_site_displace_special_func_sawtooth_ay\n         _atom_site_displace_special_func_sawtooth_az\n         _atom_site_displace_special_func_sawtooth_c\n         _atom_site_displace_special_func_sawtooth_w\n           O(4)  -0.270(6)  0.022(9)  0.014(2)  0.42(2)  1.07(2)"],"_example_detail":["\n    Example 1 - extracted from Gao, Coppens, Cox & Moodenbaugh [Acta\n                Cryst. (1993), A49, 141-148]."],"_definition":["              Data items in the ATOM_SITE_DISPLACE_SPECIAL_FUNC category record\n               details about the displacive modulation of an atom site in a\n               modulated structure when it is not described by Fourier series.\n               Special functions are effective in some cases where the\n               modulations are highly anharmonic, since the number of parameters\n               is drastically reduced. However, they are in general\n               discontinuous or with discontinuous derivatives and therefore\n               these functions describe an ideal situation that never occurs\n               in a real modulated crystal. Up to now, only a few types of\n               special functions have been used and all of them come from the\n               JANA suite of programs. Although this approach is far from\n               being general, it has the advantage that the functions are\n               tightly defined and therefore the atomic displacements and\n               occupations can be calculated easily. In this dictionary,\n               only the special functions available in JANA2000 have been\n               included. These are:\n\n\n                 (1) Sawtooth functions for atomic displacive modulation along\n                     x, y and z.\n                 (2) Crenel functions for the occupational modulation of atoms\n                     and rigid groups. Both of these only apply to\n                     one-dimensional modulated structures."]},"atom_site_displace_special_func_atom_site_label":{"_name":["_atom_site_displace_special_func_atom_site_label"],"_category":["atom_site_displace_special_func"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The code that identifies an atom in a loop in which the special\n               function that describes its displacive modulation is being\n               defined. This code must match the _atom_site_label of the\n               associated coordinate list and conform to the rules described in\n               _atom_site_label."]},"atom_site_displace_special_func_sawtooth_":{"_name":["_atom_site_displace_special_func_sawtooth_ax","_atom_site_displace_special_func_sawtooth_ay","_atom_site_displace_special_func_sawtooth_az","_atom_site_displace_special_func_sawtooth_c","_atom_site_displace_special_func_sawtooth_w"],"_category":["atom_site_displace_special_func"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_displace_special_func_atom_site_label"],"_enumeration_default":["0.0"],"_definition":["               _atom_site_displace_special_func_sawtooth_ items are the\n                adjustable parameters of a sawtooth function.\n\n                A displacive sawtooth function along the internal space is\n                defined as follows:\n\n                                  ux=2*ax[(x4-c)/w]\n                                  uy=2*ay[(x4-c)/w]\n                                  uz=2*az[(x4-c)/w]\n\n                for x4 belonging to the interval [c-(w/2), c+(w/2)], where ax,\n                ay and az are the amplitudes (maximum displacements)\n                along each crystallographic axis, w is its width, x4 is the\n                internal coordinate and c is the centre of the function in\n                internal space. ux, uy and uz must be expressed in relative\n                units. The use of this function is restricted to\n                one-dimensional modulated structures. For more details, see\n                the manual for JANA2000 (Petricek & Dusek, 2000).\n\n                Reference: Petricek, V. & Dusek, M. (2000). JANA2000. The\n                crystallographic computing system. Institute of Physics, Prague,\n                Czech Republic.\n"]},"atom_site_occ_special_func_[]":{"_name":["_atom_site_occ_special_func_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n#   In this example the occupational modulation of the Mn(2)\n#   atom was modelled using a square-wave crenel function.\n# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n     loop_\n         _atom_site_occ_special_func_atom_site_label\n         _atom_site_occ_special_func_crenel_c\n         _atom_site_occ_special_func_crenel_w\n             Mn(2)    0.25    0.623(4)"],"_example_detail":["\n    Example 1 - extracted from Elding-Pont\\'en, M., Stenberg, L.,  Lidin, S.,\n                Madariaga, G. & P\\'erez-Mato, J.M. [Acta Cryst. (1997), B53,\n                364-372]."],"_definition":["              Data items in the ATOM_SITE_DISPLACE_OCC_SPECIAL_FUNC category\n               record details about the occupational modulation of a given atom\n               or rigid group in a modulated structure when it is not described\n               by Fourier series. Special functions are effective in some cases\n               where the modulations are highly anharmonic, since the number of\n               parameters is drastically reduced. However, they are in general\n               discontinuous or with discontinuous derivatives and therefore\n               these functions describe an ideal situation that never occurs in\n               a real modulated crystal. Up to now, only a few types of special\n               functions have been used and all of them come from the JANA suite\n               of programs.  Although this approach is far from being general,\n               it has the advantage that the functions are tightly defined and\n               therefore the atomic displacements and occupations can be\n               calculated easily. In this dictionary, only the special functions\n               available in JANA2000 have been included.\n               These are:\n\n                 (1) Sawtooth functions for atomic displacive modulation along\n                    x, y and z.\n                 (2) Crenel functions for the occupational modulation of atoms\n                    and rigid groups. Both of these only apply to\n                    one-dimensional modulated structures."]},"atom_site_occ_special_func_atom_site_label":{"_name":["_atom_site_occ_special_func_atom_site_label"],"_category":["atom_site_occ_special_func"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_atom_site_label"],"_definition":["              The code that identifies an atom or rigid group in a loop in\n               which the parameters of the special function that describes its\n               occupational modulation are listed. This code must match\n               the _atom_site_label of the associated coordinate list and\n               conform to the rules described in _atom_site_label."]},"atom_site_occ_special_func_crenel_":{"_name":["_atom_site_occ_special_func_crenel_c","_atom_site_occ_special_func_crenel_w"],"_category":["atom_site_occ_special_func"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_site_occ_special_func_atom_site_label"],"_enumeration_default":["0.0"],"_definition":["               _atom_site_occ_special_func_crenel_ items are the adjustable\n                parameters of a crenel function.\n\n                An occupational crenel function along the internal space is\n                defined as follows:\n\n                         p(x4)=1   if x4 belongs to the interval [c-w/2,c+w/2]\n                         p(x4)=0   if x4 is outside the interval [c-w/2,c+w/2],\n\n                where x4 is the internal coordinate, c is the centre of the\n                function in internal space and w is its width. The use of this\n                function is restricted to one-dimensional modulated structures.\n                For more details, see the manual for JANA2000\n                (Petricek & Dusek, 2000).\n\n                Reference: Petricek, V. & Dusek, M. (2000). JANA2000. The\n                crystallographic computing system. Institute of Physics, Prague,\n                Czech Republic."]},"atom_sites_displace_fourier_[]":{"_name":["_atom_sites_displace_Fourier_[]"],"_category":["category_overview"],"_type":["null"],"_example":["     _atom_sites_displace_Fourier_axes_description\n     ;   a1 and a2 are respectively the long molecular axis\n         and the axis normal to the mean molecular plane.\n     ;"],"_example_detail":["\n    Example 1 - extracted from Baudour & Sanquer [Acta Cryst. (1983), B39,\n                75-84]."],"_definition":["              Data items in the ATOM_SITES_DISPLACE_FOURIER category record\n               details common to the displacive modulation of atom sites in a\n               modulated structure.\n\n               Details for individual atom sites are described by data items in\n               the ATOM_SITE_DISPLACE_FOURIER category."]},"atom_sites_displace_fourier_axes_description":{"_name":["_atom_sites_displace_Fourier_axes_description"],"_category":["atom_sites_displace_Fourier"],"_type":["char"],"_example":["              a1 and a2 are respectively the long molecular axis\n               and the axis normal to the mean molecular plane."],"_definition":["              The definition of the axes used for describing the displacive\n               modulation, parameterized by Fourier series, when they are other\n               than the crystallographic axes."]},"atom_sites_modulation_[]":{"_name":["_atom_sites_modulation_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the ATOM_SITES_MODULATION category record details\n               common to the modulation of atom sites in a modulated structure."]},"atom_sites_modulation_global_phase_t_":{"_name":["_atom_sites_modulation_global_phase_t_1","_atom_sites_modulation_global_phase_t_2","_atom_sites_modulation_global_phase_t_3","_atom_sites_modulation_global_phase_t_4","_atom_sites_modulation_global_phase_t_5","_atom_sites_modulation_global_phase_t_6","_atom_sites_modulation_global_phase_t_7","_atom_sites_modulation_global_phase_t_8"],"_category":["atom_sites_modulation"],"_type":["numb"],"_enumeration_range":["-1.0:1.0"],"_enumeration_default":["0.0"],"_units":["cy"],"_units_detail":["Cycles"],"_definition":["              The initial phases, in cycles, of the modulation waves. For\n               incommensurate structures they are irrelevant. However, they are\n               essential for the description of commensurate structures within\n               the superspace formalism, since they determine the space group\n               of the commensurate superstructure [see Perez-Mato,\n               Madariaga, Zu\\~niga & Garcia Arribas (1987) or van\n               Smaalen (1995)]. Note that for composites described\n               using a single data block, the initial phases for each subsystem\n               are derived using the W matrices (see _cell_subsystem_matrix_W_)\n               from a unique set of global phases whose values are assigned to\n               _atom_sites_modulation_global_phase_t_. Detailed information can\n               be found in van Smaalen (1995).\n\n               Ref: Perez-Mato, J. M., Madariaga, G., Zu\\~niga, F. J. & Garcia\n               Arribas, A. (1987). Acta Cryst. A43, 216-226. Smaalen, S. van\n               (1995). Crystallogr. Rev. 4, 79-202."]},"atom_sites_rot_fourier_[]":{"_name":["_atom_sites_rot_Fourier_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     _atom_sites_rot_Fourier_axes_description\n     ;   a1 and a2 are respectively the long molecular axis\n         and the axis normal to the mean molecular plane.\n     ;"],"_example_detail":["\n    Example 1 - extracted from Baudour & Sanquer [Acta Cryst. (1983), B39,\n                75-84]."],"_definition":["              Data items in the ATOM_SITES_ROT_FOURIER category record\n               details about the rotational component of the displacive\n               modulation of a given rigid group as a whole.\n\n               Details for individual atom sites are described by data items in\n               the ATOM_SITES_ROT_FOURIER category."]},"atom_sites_rot_fourier_axes_description":{"_name":["_atom_sites_rot_Fourier_axes_description"],"_category":["atom_sites_rot_Fourier"],"_type":["char"],"_example":["              a1 and a2 are respectively the long molecular axis\n               and the axis normal to the mean molecular plane."],"_definition":["              The definition of the axes used for describing the rotational\n               part of the displacive modulation of a given rigid group,\n               parameterized by Fourier series, when they are other than the\n               crystallographic axes."]},"audit_link_[ms]":{"_name":["_audit_link_[ms]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n    _audit_link_block_code\n    _audit_link_block_description\n       .               'publication details'\n       K2SEO4_COM      'experimental data common to ref./mod. structures'\n       K2SEO4_REFRNCE  'reference structure'\n       K2SEO4_MOD      'modulated structure'","\n    _audit_link_block_code      'PbSVS2_MOD_VS2'"],"_example_detail":["\n    Example 1 - example file for the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~.","\n    Example 2 - example with a trailing string referencing a modulated\n                structure of the subsystem labelled by _cell_subsystem_code."],"_definition":["              This category description does NOT introduce a new category;\n               instead, it describes the recommended practice for using\n               block codes as described in the core AUDIT_LINK category for\n               descriptions of modulated structures.\n\n               The value of _audit_block_code may be associated with a data\n               block in the same file or in a different file related to the\n               current data block. The value of _audit_block_code should be\n               unique.\n\n               It is recommended that data blocks are named as follows:\n\n           <string>      The name of the data block containing those items that,\n                            for a particular material, are independent of the\n                            specific structure (modulated, reference etc.).\n                            For example, the experimental set-up or\n                            publication details would be described here.\n\n           <string>_REFRNCE        The name of the data block that contains\n                           specific details of the reference (unmodulated)\n                            structure if it was refined separately using only\n                            main reflections. In the case of composites, this\n                            data block may contain those items that are common\n                            to the reference structures of all subsystems.\n\n           <string>_MOD     The name of the data block in which specific\n                            details of the modulated structure are given. In the\n                            case of composites, this data block may include\n                            either those items that are common to the modulated\n                            structures of all subsystems or the whole modulated\n                            structure if it is described implicitly through the\n                            *_subsystem_code pointers.\n\n               A trailing code following the reserved words MOD or REFRNCE\n               indicates that the corresponding data block includes\n               structural information corresponding to the modulated or\n               reference structures of the subsystem labelled by\n               _cell_subsystem_code. A recommended format for <string>\n               is given in the definitions of _pd_block_[pd] and\n               _pd_block_id in the dictionary extension cif_pd.dic\n               (http://www.iucr.org/cif/pd/index.html)."]},"cell[ms]":{"_name":["_cell_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the CELL category record details about\n               the crystallographic cell parameters and their measurement.\n               This category is already defined in the core CIF dictionary\n               but is extended in this dictionary by the addition of some items\n               that are specific for modulated and composite structures."]},"cell_modulation_dimension":{"_name":["_cell_modulation_dimension"],"_category":["cell"],"_type":["numb"],"_enumeration_range":["1:8"],"_definition":["              Number of additional reciprocal vectors needed to index the\n               whole diffraction pattern using integer Miller indices."]},"cell_reciprocal_basis_description":{"_name":["_cell_reciprocal_basis_description"],"_category":["cell"],"_type":["char"],"_example":["              a*,b*,c* (reciprocal basis spanning the lattice of main\n               reflections) and q (incommensurate with respect to a*,b*,c*)","              The diffraction pattern can be indexed with four integers based\n               on the reciprocal vectors a*~1~=a*~11~, a*~2~=a*~12~,\n               a*~3~=a*~13~, a*~4~=a*~21~. a*~1j~ (j=1,2,3) index the\n               main reflections of the 1st subsystem. a*~21~ is incommensurate\n               with a*~11~."],"_example_detail":["\n   Typical choice for a one-dimensional incommensurate structure.","\n   Common choice for a misfit layer compound composed of two\n               subsystems that have in common two reciprocal vectors. Extracted\n               from van Smaalen [Crystallogr. Rev. (1995), 4, 79-202]."],"_definition":["              Definition of the higher-dimensional basis with respect to which\n               the Miller indices are defined. The three-dimensional basis used\n               to index the additional wave vectors should be clearly indicated."]},"cell_subsystem_[ms]":{"_name":["_cell_subsystem_[ms]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     _cell_subsystems_number                  2\n     loop_\n         _cell_subsystem_code\n         _cell_subsystem_description\n         _cell_subsystem_matrix_W_1_1\n         _cell_subsystem_matrix_W_1_4\n         _cell_subsystem_matrix_W_2_2\n         _cell_subsystem_matrix_W_3_3\n         _cell_subsystem_matrix_W_4_1\n         _cell_subsystem_matrix_W_4_4\n                 NbS2            '1st subsystem'  1 0 1 1 0 1\n                 LaS             '2nd subsystem'  0 1 1 1 1 0"],"_example_detail":["\n    Example 1 - based on the modulated structure of inorganic misfit layer\n    (LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.\n    Matter, 3, 1247-1263]."],"_definition":["              Data items in the CELL_SUBSYSTEM category record details about\n               the crystallographic cell parameters of each subsystem present in\n               a composite."]},"cell_subsystem_code":{"_name":["_cell_subsystem_code"],"_category":["cell_subsystem"],"_type":["char"],"_list":["yes"],"_example":["NbS2"],"_definition":["              The code identifying uniquely a certain composite subsystem.\n               This code is used to identify the data blocks that contain\n               the structural information associated with the subsystem."]},"cell_subsystem_description":{"_name":["_cell_subsystem_description"],"_category":["cell_subsystem"],"_type":["char"],"_list":["yes"],"_example":["NbS2 part of the layer compound (LaS)~1.14~NbS~2~"],"_definition":["              Description of each subsystem defining a composite structurally.\n               The number of definitions must match the number given in\n               _cell_subsystems_number."]},"cell_subsystem_matrix_w_":{"_name":["_cell_subsystem_matrix_W_1_1","_cell_subsystem_matrix_W_1_2","_cell_subsystem_matrix_W_1_3","_cell_subsystem_matrix_W_1_4","_cell_subsystem_matrix_W_1_5","_cell_subsystem_matrix_W_1_6","_cell_subsystem_matrix_W_1_7","_cell_subsystem_matrix_W_1_8","_cell_subsystem_matrix_W_1_9","_cell_subsystem_matrix_W_1_10","_cell_subsystem_matrix_W_1_11","_cell_subsystem_matrix_W_2_1","_cell_subsystem_matrix_W_2_2","_cell_subsystem_matrix_W_2_3","_cell_subsystem_matrix_W_2_4","_cell_subsystem_matrix_W_2_5","_cell_subsystem_matrix_W_2_6","_cell_subsystem_matrix_W_2_7","_cell_subsystem_matrix_W_2_8","_cell_subsystem_matrix_W_2_9","_cell_subsystem_matrix_W_2_10","_cell_subsystem_matrix_W_2_11","_cell_subsystem_matrix_W_3_1","_cell_subsystem_matrix_W_3_2","_cell_subsystem_matrix_W_3_3","_cell_subsystem_matrix_W_3_4","_cell_subsystem_matrix_W_3_5","_cell_subsystem_matrix_W_3_6","_cell_subsystem_matrix_W_3_7","_cell_subsystem_matrix_W_3_8","_cell_subsystem_matrix_W_3_9","_cell_subsystem_matrix_W_3_10","_cell_subsystem_matrix_W_3_11","_cell_subsystem_matrix_W_4_1","_cell_subsystem_matrix_W_4_2","_cell_subsystem_matrix_W_4_3","_cell_subsystem_matrix_W_4_4","_cell_subsystem_matrix_W_4_5","_cell_subsystem_matrix_W_4_6","_cell_subsystem_matrix_W_4_7","_cell_subsystem_matrix_W_4_8","_cell_subsystem_matrix_W_4_9","_cell_subsystem_matrix_W_4_10","_cell_subsystem_matrix_W_4_11","_cell_subsystem_matrix_W_5_1","_cell_subsystem_matrix_W_5_2","_cell_subsystem_matrix_W_5_3","_cell_subsystem_matrix_W_5_4","_cell_subsystem_matrix_W_5_5","_cell_subsystem_matrix_W_5_6","_cell_subsystem_matrix_W_5_7","_cell_subsystem_matrix_W_5_8","_cell_subsystem_matrix_W_5_9","_cell_subsystem_matrix_W_5_10","_cell_subsystem_matrix_W_5_11","_cell_subsystem_matrix_W_6_1","_cell_subsystem_matrix_W_6_2","_cell_subsystem_matrix_W_6_3","_cell_subsystem_matrix_W_6_4","_cell_subsystem_matrix_W_6_5","_cell_subsystem_matrix_W_6_6","_cell_subsystem_matrix_W_6_7","_cell_subsystem_matrix_W_6_8","_cell_subsystem_matrix_W_6_9","_cell_subsystem_matrix_W_6_10","_cell_subsystem_matrix_W_6_11","_cell_subsystem_matrix_W_7_1","_cell_subsystem_matrix_W_7_2","_cell_subsystem_matrix_W_7_3","_cell_subsystem_matrix_W_7_4","_cell_subsystem_matrix_W_7_5","_cell_subsystem_matrix_W_7_6","_cell_subsystem_matrix_W_7_7","_cell_subsystem_matrix_W_7_8","_cell_subsystem_matrix_W_7_9","_cell_subsystem_matrix_W_7_10","_cell_subsystem_matrix_W_7_11","_cell_subsystem_matrix_W_8_1","_cell_subsystem_matrix_W_8_2","_cell_subsystem_matrix_W_8_3","_cell_subsystem_matrix_W_8_4","_cell_subsystem_matrix_W_8_5","_cell_subsystem_matrix_W_8_6","_cell_subsystem_matrix_W_8_7","_cell_subsystem_matrix_W_8_8","_cell_subsystem_matrix_W_8_9","_cell_subsystem_matrix_W_8_10","_cell_subsystem_matrix_W_8_11","_cell_subsystem_matrix_W_9_1","_cell_subsystem_matrix_W_9_2","_cell_subsystem_matrix_W_9_3","_cell_subsystem_matrix_W_9_4","_cell_subsystem_matrix_W_9_5","_cell_subsystem_matrix_W_9_6","_cell_subsystem_matrix_W_9_7","_cell_subsystem_matrix_W_9_8","_cell_subsystem_matrix_W_9_9","_cell_subsystem_matrix_W_9_10","_cell_subsystem_matrix_W_9_11","_cell_subsystem_matrix_W_10_1","_cell_subsystem_matrix_W_10_2","_cell_subsystem_matrix_W_10_3","_cell_subsystem_matrix_W_10_4","_cell_subsystem_matrix_W_10_5","_cell_subsystem_matrix_W_10_6","_cell_subsystem_matrix_W_10_7","_cell_subsystem_matrix_W_10_8","_cell_subsystem_matrix_W_10_9","_cell_subsystem_matrix_W_10_10","_cell_subsystem_matrix_W_10_11","_cell_subsystem_matrix_W_11_1","_cell_subsystem_matrix_W_11_2","_cell_subsystem_matrix_W_11_3","_cell_subsystem_matrix_W_11_4","_cell_subsystem_matrix_W_11_5","_cell_subsystem_matrix_W_11_6","_cell_subsystem_matrix_W_11_7","_cell_subsystem_matrix_W_11_8","_cell_subsystem_matrix_W_11_9","_cell_subsystem_matrix_W_11_10","_cell_subsystem_matrix_W_11_11"],"_category":["cell_subsystem"],"_type":["numb"],"_list":["yes"],"_list_reference":["_cell_subsystem_code"],"_enumeration_default":["0"],"_definition":["              In the case of composites, for each subsystem the matrix W as\n               defined in van Smaalen (1991); see also van Smaalen (1995).\n               Its dimension must match\n               (_cell_modulation_dimension+3)*(_cell_modulation_dimension+3).\n\n               Intergrowth compounds are composed of several periodic\n               substructures in which the reciprocal lattices of two different\n               subsystems are incommensurate in at least one direction. The\n               indexing of the whole diffraction diagram with integer indices\n               requires more than three reciprocal basic vectors. However, the\n               distinction between main reflections and satellites is not as\n               obvious as in normal incommensurate structures. Indeed, true\n               satellites are normally difficult to locate for composites and\n               the modulation wave vectors are reciprocal vectors of the\n               other subsystem(s) referred to the reciprocal basis of one\n               of them. The choice of the enlarged reciprocal basis\n               {a*, b*, c*, q~1~,..., q~d~} is completely arbitrary, but\n               the reciprocal basis of each subsystem is always known through\n               the W matrices. These matrices [(3+d)x(3+d)-dimensional], one for\n               each subsystem, can be blocked as follows:\n\n                                 (Z^\\n^~3~    Z^\\n^~d~)\n                          W^\\n^= (                    )\n                                 (V^\\n^~3~    V^\\n^~d~),\n\n               the dimension of each block being (3x3), (3xd), (dx3) and (dxd)\n               for Z^\\n^~3~, Z^\\n^~d~, V^\\n^~3~ and V^\\n^~d~, respectively. For\n               example, Z^\\n^ expresses the reciprocal basis of each subsystem\n               in terms of the basis {a*, b*, c*, q~1~ ,..., q~d~}.\n               W^\\n^ also gives the irrational components of the modulation wave\n               vectors of each subsystem in its own three-dimensional reciprocal\n               basis {a~\\n~*, b~\\n~*, c~\\n~*} and the superspace group of\n               a given subsystem from the unique superspace group of the\n               composite.\n\n               The structure of these materials is always described by a set of\n               incommensurate structures, one for each subsystem. The atomic\n               coordinates, modulation parameters and wave vectors used for\n               describing the modulation(s) are always referred to the (direct\n               or reciprocal) basis of each particular subsystem. Although\n               expressing the structural results in the chosen common basis is\n               possible (using the matrices W), it is less confusing to use\n               this alternative description. Atomic coordinates are only\n               referred to a common basis when interatomic distances are\n               calculated. Usually, the reciprocal vectors {a*, b* and c*}\n               span the lattice of main reflections of one of the subsystems and\n               therefore its W matrix is the unit matrix.\n\n               For composites described in a single data block using\n               *_subsystem_code pointers, the cell parameters, the superspace\n               group and the measured modulation wave vectors (see\n               CELL_WAVE_VECTOR below) correspond to the reciprocal basis\n               described in _cell_reciprocal_basis_description and coincide\n               with the reciprocal basis of the specific subsystem (if any)\n               whose W matrix is the unit matrix. The cell parameters and the\n               symmetry of the remaining subsystems can be derived using the\n               appropriate W matrices. In any case (single or multiblock CIF),\n               the values assigned to the items describing the atomic parameters\n               (including the wave vectors used to describe the modulations)\n               are always the same and are referred to the basis of each\n               particular subsystem. Such a basis will be explicitly given in a\n               multiblock CIF or should be calculated (with the appropriate W\n               matrix) in the case of a single block description of the\n               composite.\n\n               Ref: Smaalen, S. van (1991). Phys. Rev. B, 43, 11330-11341.\n               Smaalen, S. van (1995). Crystallogr. Rev. 4, 79-202."]},"cell_subsystems_[ms]":{"_name":["_cell_subsystems_[ms]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     _cell_subsystems_number                  2"],"_example_detail":["\n    Example 1 - based on the modulated structure of inorganic misfit layer\n    (LaS)~1.14~NbS~2~ [Smaalen, S. van (1991). J. Phys. Condens.\n    Matter, 3, 1247-1263]."],"_definition":["              Data items in the CELL_SUBSYSTEMS category describe the gross\n               structure of the subsystems present in a composite."]},"cell_subsystems_number":{"_name":["_cell_subsystems_number"],"_category":["cell_subsystems"],"_type":["numb"],"_enumeration_range":["2:"],"_definition":["              The number of subsystems used to define the structural model of\n               a composite structure."]},"cell_wave_vector_[ms]":{"_name":["_cell_wave_vector_[ms]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     loop_\n         _cell_wave_vector_seq_id\n         _cell_wave_vector_x\n                1       0.318(5)"],"_example_detail":["\n    Example 1 - example corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."],"_definition":["              Data items in the CELL_WAVE_VECTOR category list the\n               independent modulation wave vectors q~i~. The diffraction\n               vectors are indexed in the form\n               ha*+kb*+lc*+sum~i~ (m~i~q~i~). sum~i~ is taken\n               over all wave vectors. In this version of the dictionary, the\n               index i has been restricted to be less than 9."]},"cell_wave_vector_seq_id":{"_name":["_cell_wave_vector_seq_id"],"_category":["cell_wave_vector"],"_type":["numb"],"_list":["yes"],"_definition":["              A numeric code to identify each independent wave vector. These\n               codes define uniquely the reciprocal basis and, therefore,\n               force the order of the Miller indices assigned to\n               intensities, crystal faces etc."]},"cell_wave_vector_":{"_name":["_cell_wave_vector_x","_cell_wave_vector_y","_cell_wave_vector_z"],"_category":["cell_wave_vector"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_cell_wave_vector_seq_id"],"_enumeration_default":["0.0"],"_definition":["              Independent modulation wave vector(s) with which the whole\n               diffraction pattern is indexed, expressed as fractions of the\n               three reciprocal basis vectors of the reference structure. In\n               the case of composites, the modulation wave vectors of each\n               subsystem are expressed in terms of the reciprocal basis of its\n               corresponding reference structure. Their number must match\n               _cell_modulation_dimension. In the case of composites described\n               in a single data block, the wave\n               vectors are expressed in the three-dimensional basis chosen as\n               reference in _cell_reciprocal_basis_description, which would\n               correspond to the subsystem (if any) whose W matrix is the\n               {(_cell_modulation_dimension + 3)*\n               (_cell_modulation_dimension + 3)} unit matrix. In this case,\n               the wave vectors used to describe the modulation of each\n               subsystem are referred to their own reciprocal basis via the W\n               matrices (for details see _cell_subsystem_matrix_W_ and\n               _atom_site_Fourier_wave_vector_)."]},"cell_wave_vectors_[ms]":{"_name":["_cell_wave_vectors_[ms]"],"_category":["category_overview"],"_type":["null"],"_example":["\n     _cell_wave_vectors_meas_details          'Determined from profiles along q'"],"_example_detail":["\n    Example 1 - example corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."],"_definition":["              Data items in the CELL_WAVE_VECTORS category record details\n               about the set of independent modulation wave vectors q~i~ and\n               their measurement. The diffraction vectors are indexed in\n               the form ha*+kb*+lc*+sum~i~ (m~i~q~i~). sum~i~ is taken\n               over all wave vectors. In this version of the dictionary, the\n               index i has been restricted to be less than 9."]},"cell_wave_vectors_meas_details":{"_name":["_cell_wave_vectors_meas_details"],"_category":["cell_wave_vectors"],"_type":["char"],"_definition":["              Details about the method used to determine the independent\n               modulation wave vector(s)."]},"cell_wave_vectors_pressure_":{"_name":["_cell_wave_vectors_pressure_max","_cell_wave_vectors_pressure_min"],"_category":["cell_wave_vectors"],"_type":["numb"],"_type_conditions":["esd"],"_units":["kPa"],"_units_detail":["Kilopascals"],"_enumeration_range":["0.0:"],"_definition":["              The maximum and minimum values of the pressure in kilopascals\n               defining the interval within which the modulation wave vector(s)\n               were measured."]},"cell_wave_vectors_temp_":{"_name":["_cell_wave_vectors_temp_max","_cell_wave_vectors_temp_min"],"_category":["cell_wave_vectors"],"_type":["numb"],"_type_conditions":["esd"],"_units":["K"],"_units_detail":["Kelvins"],"_enumeration_range":["0.0:"],"_definition":["              The maximum and minimum values of the temperature in kelvins\n               defining the interval within which the modulation wave vector(s)\n               were measured."]},"cell_wave_vectors_variation":{"_name":["_cell_wave_vectors_variation"],"_category":["cell_wave_vectors"],"_type":["char"],"_definition":["              Details concerning the behaviour (and its experimental\n               detection) of the wave vector(s) with temperature and/or\n               pressure within the ranges specified by\n               _cell_wave_vectors_pressure_max, _cell_wave_vectors_pressure_min,\n               _cell_wave_vectors_temp_max and _cell_wave_vectors_temp_min."]},"diffrn_refln[ms]":{"_name":["_diffrn_refln_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the DIFFRN_REFLN category record details about\n               the intensities measured in the diffraction experiment. The\n               DIFFRN_REFLN data items refer to individual intensity\n               measurements and must be included in looped lists. (The\n               DIFFRN_REFLNS data items specify the parameters that apply\n               to all intensity measurements. The DIFFRN_REFLNS data items\n               are not looped.) Data items in this category are extensions\n               of the core CIF dictionary definitions to the indexing of\n               diffraction intensities by higher-dimensional components."]},"diffrn_refln_index_m_":{"_name":["_diffrn_refln_index_m_1","_diffrn_refln_index_m_2","_diffrn_refln_index_m_3","_diffrn_refln_index_m_4","_diffrn_refln_index_m_5","_diffrn_refln_index_m_6","_diffrn_refln_index_m_7","_diffrn_refln_index_m_8"],"_category":["diffrn_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_refln_index_h","_diffrn_refln_index_k","_diffrn_refln_index_l"],"_definition":["              Additional Miller indices needed to write the reciprocal vector\n               of a certain reflection in the basis described in\n               _cell_reciprocal_basis_description. Following the usual\n               convention, such a vector would be expressed as\n                        H=h*a*+k*b*+l*c*+m1*q(1)+...+m8*q(8),\n               where h,k,l are the usual _diffrn_refln_index_, and q(1)...q(8)\n               represent the independent wave vectors given by\n               _cell_wave_vector_ and identified by _cell_wave_vector_seq_id.\n               Therefore, the total number of indices of a given reflection must\n               match (_cell_modulation_dimension + 3) and the order of the\n               additional indices must be consistent with the codes given in\n               _cell_wave_vector_seq_id. These indices need not match\n               _refln_index_m_ values if a transformation of the original\n               measured cell has occurred."]},"diffrn_reflns[ms]":{"_name":["_diffrn_reflns_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the DIFFRN_REFLNS category record details about\n               the set of intensities measured in the diffraction experiment.\n               The DIFFRN_REFLNS data items specify the parameters that apply to\n               all intensity measurements. The DIFFRN_REFLNS data items are\n               not looped. (The DIFFRN_REFLN data items refer to individual\n               intensity measurements and must be included in looped lists.)\n               Data items in this category extend the core CIF dictionary\n               definitions providing independent checks on the range of values\n               recorded for each of the additional Miller indices given in\n               the DIFFRN_REFLN category."]},"diffrn_reflns_limit_index_m_":{"_name":["_diffrn_reflns_limit_index_m_1_max","_diffrn_reflns_limit_index_m_1_min","_diffrn_reflns_limit_index_m_2_max","_diffrn_reflns_limit_index_m_2_min","_diffrn_reflns_limit_index_m_3_max","_diffrn_reflns_limit_index_m_3_min","_diffrn_reflns_limit_index_m_4_max","_diffrn_reflns_limit_index_m_4_min","_diffrn_reflns_limit_index_m_5_max","_diffrn_reflns_limit_index_m_5_min","_diffrn_reflns_limit_index_m_6_max","_diffrn_reflns_limit_index_m_6_min","_diffrn_reflns_limit_index_m_7_max","_diffrn_reflns_limit_index_m_7_min","_diffrn_reflns_limit_index_m_8_max","_diffrn_reflns_limit_index_m_8_min"],"_category":["diffrn_reflns"],"_type":["numb"],"_definition":["              Maximum and minimum values of the additional Miller indices\n               appearing in _diffrn_refln_index_m_. The number of ranges must\n               match _cell_modulation_dimension. The order of the additional\n               indices must be consistent with the codes given in\n               _cell_wave_vector_seq_id."]},"diffrn_reflns_satellite_order_max":{"_name":["_diffrn_reflns_satellite_order_max"],"_category":["diffrn_reflns"],"_type":["numb"],"_definition":["              Maximum order of observed satellites."]},"diffrn_standard_refln[ms]":{"_name":["_diffrn_standard_refln_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the DIFFRN_STANDARD_REFLN category record\n               details about the reflections treated as standards during the\n               measurement of diffraction intensities. Note that these are the\n               individual standard reflections, not the results of the analysis\n               of the standard reflections. Data items in this category are\n               extensions of  the core CIF dictionary definitions\n               to the indexing of standard reflections by\n               higher-dimensional components."]},"diffrn_standard_refln_index_m_":{"_name":["_diffrn_standard_refln_index_m_1","_diffrn_standard_refln_index_m_2","_diffrn_standard_refln_index_m_3","_diffrn_standard_refln_index_m_4","_diffrn_standard_refln_index_m_5","_diffrn_standard_refln_index_m_6","_diffrn_standard_refln_index_m_7","_diffrn_standard_refln_index_m_8"],"_category":["diffrn_standard_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_diffrn_standard_refln_index_h","_diffrn_standard_refln_index_k","_diffrn_standard_refln_index_l"],"_definition":["              Additional Miller indices needed to write the reciprocal vectors\n               of the standard intensities used in the diffraction measurement\n               process, in the basis described in\n               _cell_reciprocal_basis_description. The total number of indices\n               of a given standard reflection must match\n               (_cell_modulation_dimension + 3) and the order of the\n               additional indices must be consistent with the codes given in\n               _cell_wave_vector_seq_id."]},"exptl_crystal_face[ms]":{"_name":["_exptl_crystal_face_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the EXPTL_CRYSTAL_FACE category record\n               details of the crystal faces. Data items in this category are\n               extensions of the core CIF dictionary definitions to the\n               indexing of crystal faces by higher-dimensional components."]},"exptl_crystal_face_index_m_":{"_name":["_exptl_crystal_face_index_m_1","_exptl_crystal_face_index_m_2","_exptl_crystal_face_index_m_3","_exptl_crystal_face_index_m_4","_exptl_crystal_face_index_m_5","_exptl_crystal_face_index_m_6","_exptl_crystal_face_index_m_7","_exptl_crystal_face_index_m_8"],"_category":["exptl_crystal_face"],"_type":["numb"],"_list":["yes"],"_list_reference":["_exptl_crystal_face_index_h","_exptl_crystal_face_index_k","_exptl_crystal_face_index_l"],"_definition":["              Additional Miller indices of the crystal face associated with the\n               value _exptl_crystal_face_perp_dist when the face is indexed\n               using a multidimensional scheme. The total number of indices must\n               match (_cell_modulation_dimension + 3). The order of the indices\n               must be consistent with the codes given in\n               _cell_wave_vector_seq_id."]},"exptl_crystal[ms]":{"_name":["_exptl_crystal_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the EXPTL_CRYSTAL category record\n               details about experimental measurements on the crystal or\n               crystals used, such as shape, size and density. The new\n               data item added to this category specifies whether the structure\n               is crystalline, modulated or composite."]},"exptl_crystal_type_of_structure":{"_name":["_exptl_crystal_type_of_structure"],"_category":["exptl_crystal"],"_type":["char"],"_enumeration":["cryst","mod","comp"],"_enumeration_detail":["crystalline structure","modulated structure","composite (misfit) structure"],"_enumeration_default":["cryst"],"_definition":["       The type of structure. This is used to check the consistency of a\n        CIF: the data blocks that are expected and/or certain characteristic\n        parameters depend on whether the material is classified as crystalline\n        (periodic in three dimensions), modulated or composite."]},"geom_angle[ms]":{"_name":["_geom_angle_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the GEOM_ANGLE category record\n               details about the bond angles, as calculated from the\n               ATOM, CELL and SYMMETRY data. These extensions\n               to the core CIF dictionary definitions record the maximum,\n               minimum and average values of angles and extend the\n               symmetry-operation code used in angle listings to the\n               higher-dimensional superspace form."]},"geom_angle_":{"_name":["_geom_angle_max","_geom_angle_min","_geom_angle_av"],"_category":["geom_angle"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_angle_atom_site_label_"],"_units":["deg"],"_units_detail":["Degrees"],"_definition":["              Maximum, minimum and average angles in degrees bounded by\n               _geom_angle_atom_site_label_1, *_2, and *_3. The site at *_2\n               is at the apex of the angle."]},"geom_angle_site_ssg_symmetry_":{"_name":["_geom_angle_site_ssg_symmetry_1","_geom_angle_site_ssg_symmetry_2","_geom_angle_site_ssg_symmetry_3"],"_category":["geom_angle"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_angle_atom_site_label_"],"_example":[false,"4","7_6455"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symmetry position; +a on x, -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry operation\n               number 'n' and the higher-dimensional translation 'm1...mp'.\n               These numbers are combined to form the code 'n m1...mp' or\n               n_m1...mp. The character string n_m1...mp is composed as follows:\n               'n' refers to the symmetry operation that is applied to the\n               superspace coordinates. It must match a number given in\n               _space_group_symop_ssg_id. 'm1...mp' refer to the translations\n               that are subsequently applied to the symmetry-transformed\n               coordinates to generate the atom used in calculating the angle.\n               These translations (t1,...tp) are related to (m1...mp) by the\n               relations m1=5+t1, ..., mp=5+tp. By adding 5 to the translations,\n               the use of negative numbers is avoided. The number 'p' must agree\n               with (_cell_modulation_dimension + 3). If there are no cell\n               translations, the translation number may be omitted. If no\n               symmetry operations or translations are applicable, then a single\n               full stop '.' is used."]},"geom_bond[ms]":{"_name":["_geom_bond_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the GEOM_BOND category record\n               details about bonds, as calculated from the\n               ATOM, CELL and SYMMETRY data. These extensions\n               to the core CIF dictionary definitions record the maximum,\n               minimum and average lengths of bonds and extend the\n               symmetry-operation code used in bond listings to the\n               higher-dimensional superspace form."]},"geom_bond_distance_":{"_name":["_geom_bond_distance_max","_geom_bond_distance_min","_geom_bond_distance_av"],"_category":["geom_bond"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_bond_atom_site_label_"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["Angstroms"],"_definition":["              Maximum, minimum and average values of the intramolecular bond\n               distance in angstroms."]},"geom_bond_site_ssg_symmetry_":{"_name":["_geom_bond_site_ssg_symmetry_1","_geom_bond_site_ssg_symmetry_2"],"_category":["geom_bond"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_bond_atom_site_label_"],"_example":[false,"4","7_6455"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symmetry position; +a on x, -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry operation\n               number 'n' and the higher-dimensional translation 'm1...mp'.\n               These numbers are combined to form the code 'n m1...mp' or\n               n_m1...mp. The character string n_m1...mp is composed as follows:\n               'n' refers to the symmetry operation that is applied to the\n               superspace coordinates. It must match a number given in\n               _space_group_symop_ssg_id. 'm1...mp' refer to the translations\n               that are subsequently applied to the symmetry-transformed\n               coordinates to generate the atom used in calculating the bond.\n               These translations (t1,...tp) are related to (m1...mp) by the\n               relations m1=5+t1, ..., mp=5+tp. By adding 5 to the translations,\n               the use of negative numbers is avoided. The number 'p' must agree\n               with (_cell_modulation_dimension + 3). If there are no cell\n               translations, the translation number may be omitted. If no\n               symmetry operations or translations are applicable then a single\n               full stop '.' is used."]},"geom_contact[ms]":{"_name":["_geom_contact_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the GEOM_CONTACT category record\n               details about interatomic contacts, as calculated from the\n               ATOM, CELL and SYMMETRY data. These extensions\n               to the core CIF dictionary definitions record the maximum,\n               minimum and average values of contact distances and extend the\n               symmetry-operation code used in contact-distance listings to the\n               higher-dimensional superspace form."]},"geom_contact_distance_":{"_name":["_geom_contact_distance_max","_geom_contact_distance_min","_geom_contact_distance_av"],"_category":["geom_contact"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_contact_atom_site_label_"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["Angstroms"],"_definition":["              Maximum, minimum and average values of the interatomic contact\n               distance in angstroms."]},"geom_contact_site_ssg_symmetry_":{"_name":["_geom_contact_site_ssg_symmetry_1","_geom_contact_site_ssg_symmetry_2"],"_category":["geom_contact"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_contact_atom_site_label_"],"_example":[false,"4","7_6455"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symmetry position; +a on x, -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry operation\n               number 'n' and the higher-dimensional translation 'm1...mp'.\n               These numbers are combined to form the code 'n m1...mp' or\n               n_m1...mp. The character string n_m1...mp is composed as follows:\n               'n' refers to the symmetry operation that is applied to the\n               superspace coordinates. It must match a number given in\n               _space_group_symop_ssg_id. 'm1...mp' refer to the translations\n               that are subsequently applied to the symmetry-transformed\n               coordinates to generate the atom used in calculating the contact.\n               These translations (t1,...tp) are related to (m1...mp) by the\n               relations m1=5+t1, ..., mp=5+tp. By adding 5 to the translations,\n               the use of negative numbers is avoided. The number 'p' must agree\n               with (_cell_modulation_dimension + 3). If there are no cell\n               translations, the translation number may be omitted. If no\n               symmetry operations or translations are applicable, then a single\n               full stop '.' is used."]},"geom_torsion[ms]":{"_name":["_geom_torsion_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the GEOM_TORSION category record\n               details about torsion angles, as calculated from the\n               ATOM, CELL and SYMMETRY data. These extensions\n               to the core CIF dictionary definitions record the maximum,\n               minimum and average values of torsion angles and extend the\n               symmetry-operation code used in torsion-angle listings to the\n               higher-dimensional superspace form."]},"geom_torsion_":{"_name":["_geom_torsion_max","_geom_torsion_min","_geom_torsion_av"],"_category":["geom_torsion"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_geom_torsion_atom_site_label_"],"_units":["deg"],"_units_detail":["Degrees"],"_definition":["              Maximum, minimum and average torsion angles in degrees bounded\n               by the four atom sites identified by the\n               _geom_torsion_atom_site_label_ codes. These must match labels\n               specified as _atom_site_label in the atom list. The torsion-\n               angle definition should be that of Klyne and Prelog (1960).\n\n               Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523."]},"geom_torsion_site_ssg_symmetry_":{"_name":["_geom_torsion_site_ssg_symmetry_1","_geom_torsion_site_ssg_symmetry_2","_geom_torsion_site_ssg_symmetry_3","_geom_torsion_site_ssg_symmetry_4"],"_category":["geom_torsion"],"_type":["char"],"_list":["yes"],"_list_reference":["_geom_torsion_atom_site_label_"],"_example":[false,"4","7_6455"],"_example_detail":["no symmetry or translation to site","4th symmetry operation applied","7th symmetry position; +a on x, -b on y"],"_definition":["              The symmetry code of each atom site as the symmetry operation\n               number 'n' and the higher-dimensional translation 'm1...mp'.\n               These numbers are combined to form the code 'n m1...mp' or\n               n_m1...mp. The character string n_m1...mp is composed as follows:\n               'n' refers to the symmetry operation that is applied to the\n               superspace coordinates. It must match a number given in\n               _space_group_symop_ssg_id. 'm1...mp' refer to the translations\n               that are subsequently applied to the symmetry-transformed\n               coordinates to generate the atom used in calculating the angle.\n               These translations (t1,...tp) are related to (m1...mp) by the\n               relations m1=5+t1, ..., mp=5+tp. By adding 5 to the\n               translations, the use of negative numbers is avoided. The number\n               'p' must agree with (_cell_modulation_dimension + 3). If there\n               are no cell translations, the translation number may be omitted.\n               If no symmetry operations or translations are applicable,\n               then a single full stop '.' is used."]},"refine[ms]":{"_name":["_refine_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the REFINE category record\n               details about the structure refinement parameters. The\n               new items in this category extend those of the core CIF\n               dictionary and are specific to the refinement of\n               modulated structures."]},"refine_ls_mod_func_description":{"_name":["_refine_ls_mod_func_description"],"_category":["refine"],"_type":["char"],"_example":["Only displacive modulation. Fourier series.","              Modulation of atom S(1) described by a non-standard\n               linear sawtooth function"],"_definition":["              Types of modulation present in the structural model and their\n               parameterization."]},"refine_ls_mod_hydrogen_treatment":{"_name":["_refine_ls_mod_hydrogen_treatment"],"_category":["refine"],"_type":["char"],"_enumeration":["refA","refxyzA","refP","refUP","nomod"],"_enumeration_detail":["refined H-atom displacive modulation parameters only","refined H-atom coordinates and displacive modulation parameters only","refined H-atom occupational modulation parameters only","refined H-atom U and occupational modulation parameters only","no modulation of H-atom parameters"],"_enumeration_default":["nomod"],"_definition":["              Treatment of hydrogen-atom modulation parameters in the\n               refinement."]},"refine_ls_mod_overall_phason_coeff":{"_name":["_refine_ls_mod_overall_phason_coeff"],"_category":["refine"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_enumeration_default":["0.0"],"_definition":["              The phason coefficient used to calculate the overall phason\n               correction."]},"refine_ls_mod_overall_phason_formula":{"_name":["_refine_ls_mod_overall_phason_formula"],"_category":["refine"],"_type":["char"],"_enumeration":["Axe","Ovr"],"_enumeration_detail":["Axe, J. D. (1980). Phys. Rev. B, 21, 4181-4190.","Overhauser, A. W. (1971). Phys. Rev. B, 3, 3173-3182."],"_definition":["              The expression for the overall phason correction, if used."]},"refln[ms]":{"_name":["_refln_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the REFLN category record details about the\n               reflections used to determine the ATOM_SITE data items.\n               The REFLN data items refer to individual reflections and\n               must be included in looped lists. The REFLNS data items\n               specify the parameters that apply to all reflections. The\n               REFLNS data items are not looped. Data items in this category\n               are extensions of the core CIF dictionary definitions to the\n               indexing of reflections used in the refinement by\n               higher-dimensional components."]},"refln_index_m_":{"_name":["_refln_index_m_1","_refln_index_m_2","_refln_index_m_3","_refln_index_m_4","_refln_index_m_5","_refln_index_m_6","_refln_index_m_7","_refln_index_m_8"],"_category":["refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_refln_index_h","_refln_index_k","_refln_index_l"],"_definition":["              Additional Miller indices of a particular reflection in the basis\n               described in _cell_reciprocal_basis_description. The total number\n               of indices must match (_cell_modulation_dimension + 3). The\n               order of the additional indices must be consistent with the codes\n               given in _cell_wave_vector_seq_id."]},"reflns[ms]":{"_name":["_reflns_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the REFLNS category record details about the\n               reflections used to determine the ATOM_SITE data items.\n               The REFLN data items refer to individual reflections and\n               must be included in looped lists. The REFLNS data items\n               specify the parameters that apply to all reflections. The\n               REFLNS data items are not looped. Data items in this category\n               extend the core CIF dictionary definitions providing independent\n               checks on the range of values recorded for each of the\n               additional Miller indices given in the REFLN category."]},"reflns_limit_index_m_":{"_name":["_reflns_limit_index_m_1_max","_reflns_limit_index_m_1_min","_reflns_limit_index_m_2_max","_reflns_limit_index_m_2_min","_reflns_limit_index_m_3_max","_reflns_limit_index_m_3_min","_reflns_limit_index_m_4_max","_reflns_limit_index_m_4_min","_reflns_limit_index_m_5_max","_reflns_limit_index_m_5_min","_reflns_limit_index_m_6_max","_reflns_limit_index_m_6_min","_reflns_limit_index_m_7_max","_reflns_limit_index_m_7_min","_reflns_limit_index_m_8_max","_reflns_limit_index_m_8_min"],"_category":["reflns"],"_type":["numb"],"_definition":["              Maximum and minimum values of the additional Miller indices\n               appearing in _refln_index_m_. The number of ranges must match\n               _cell_modulation_dimension. The order of the additional indices\n               must be consistent with the codes given in\n               _cell_wave_vector_seq_id. These need not be the same as\n               the _diffrn_reflns_limit_index_m_."]},"space_group_[ms]":{"_name":["_space_group_[ms]"],"_category":["category_overview"],"_type":["null"],"_definition":["              The SPACE_GROUP category introduced in the symmetry CIF\n               dictionary (cif_sym.dic) is intended to replace the original\n               core SYMMETRY category. For modulated structures, superspace-\n               group descriptions may be included in the same category, but\n               include the _ssg_ flag to indicate their dimensionality of > 3."]},"space_group_ssg_it_number":{"_name":["_space_group_ssg_IT_number"],"_category":["space_group"],"_type":["numb"],"_enumeration_range":["1.1:"],"_definition":["              Superspace-group number from International Tables for\n               Crystallography, Vol. C (2004). Valid only for one-dimensional\n               modulated structures.\n\n               Ref: International Tables for Crystallography (2004). Vol. C,\n                    Chapter 9.8. Dordrecht: Kluwer Academic Publishers."]},"space_group_ssg_name":{"_name":["_space_group_ssg_name"],"_category":["space_group"],"_type":["char"],"_example":["Hall's notation W:-P -2xb -2ya:q q"],"_definition":["              Superspace-group symbol conforming to an alternative definition\n               from that given in _space_group_ssg_name_IT and\n               _space_group_ssg_name_WJJ for one-dimensional modulated\n               structures or to the superspace-group name for higher dimensions.\n               When necessary, indicate the origin and the setting. Use a colon\n               ':' as a separator between the different parts of the\n               superspace-group symbol. Within each part, leave a space\n               between each component. Rules for the notation for\n               Hermann-Mauguin and Hall symbols (if present) are given in the\n               symmetry CIF dictionary (cif_sym.dic) and, partially, in\n               _space_group_ssg_name_IT and _space_group_ssg_name_WJJ.\n               For composites described in a single data block, the superspace\n               group describes the symmetry of the whole structure. The\n               symmetry of each subsystem can be derived using the\n               appropriate W matrices."]},"space_group_ssg_name_it":{"_name":["_space_group_ssg_name_IT"],"_category":["space_group"],"_type":["char"],"_example":["P n m a (0 0 \\g) 0 s 0"],"_definition":["              Superspace-group symbol as given in International Tables for\n               Crystallography, Vol. C (2004). Valid only for one-dimensional\n               modulated structures. The symbol is divided into three parts:\n               the Hermann-Mauguin space-group symbol of the reference\n               structure, the modulation wave vector  and the phase shift\n               (or internal translation) associated with each component of\n               the space group. Each component of the space-group name is\n               separated by a space. Subscripts should appear without special\n               symbols and bars should be given as negative signs. The\n               components of the modulation wave vector (in parentheses) and\n               the phase shifts are also separated by a space. For composites\n               described in a single data block, the superspace group\n               describes the symmetry of the whole structure. The symmetry\n               of each subsystem can be derived using the appropriate W\n               matrices.\n\n               Ref: International Tables for Crystallography (2004). Vol. C,\n                    Chapter 9.8. Dordrecht: Kluwer Academic Publishers."]},"space_group_ssg_name_wjj":{"_name":["_space_group_ssg_name_WJJ"],"_category":["space_group"],"_type":["char"],"_example":["P:P c m n:s s -1"],"_definition":["              Superspace-group symbol as given by de Wolff, Janssen & Janner\n               (1981). Valid only for one-dimensional modulated structures.\n               The symbol is divided into three parts separated by colons ':':\n               the superspace lattice symbol, the Hermann-Mauguin space-group\n               symbol of the reference structure and the phase shift (or\n               internal translation) associated with each component of the\n               space group. Each component of the space-group name is separated\n               by a space. Subscripts should appear without special symbols and\n               bars should be given as negative signs. The phase shifts are\n               also separated by a space. For composites described in a single\n               data block, the superspace group describes the symmetry of the\n               whole structure. The symmetry of each subsystem can be derived\n               using the appropriate W matrices.\n\n               Ref: Wolff, P. M. de, Janssen, T. & Janner, A. (1981).\n                    Acta Cryst. A37, 625-636."]},"space_group_ssg_wjj_code":{"_name":["_space_group_ssg_WJJ_code"],"_category":["space_group"],"_type":["char"],"_example":["28a.10.1/2"],"_definition":["              Superspace-group code as given by de Wolff, Janssen & Janner\n               (1981). Valid only for one-dimensional modulated structures.\n\n               Ref: Wolff, P. M. de, Janssen, T. & Janner, A. (1981).\n                    Acta Cryst. A37, 625-636."]},"space_group_symop_[ms]":{"_name":["_space_group_symop_[ms]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n        _space_group_symop_ssg_id\n        _space_group_symop_ssg_operation_algebraic\n                1                       x1,x2,x3,x4\n                2                       1/2+x1,1/2-x2,1/2-x3,x4\n                3                       1/2-x1,1/2+x2,-x3,1/2-x4\n                4                       -x1,-x2,1/2+x3,1/2-x4\n                5                       -x1,-x2,-x3,-x4\n                6                       1/2-x1,1/2+x2,1/2+x3,-x4\n                7                       1/2+x1,1/2-x2,x3,1/2+x4\n                8                       x1,x2,1/2-x3,1/2+x4"],"_example_detail":["\n    Example 1 - example corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."],"_definition":["              The SPACE_GROUP_SYMOP category introduced in the symmetry CIF\n               dictionary (cif_sym.dic) is intended to replace the original\n               core SYMMETRY_EQUIV category. It contains information about the\n               symmetry operations of the space group. For modulated structures,\n               superspace-group descriptions may be included in the same\n               category, but include the _ssg_ flag to indicate their\n               dimensionality of > 3."]},"space_group_symop_ssg_id":{"_name":["_space_group_symop_ssg_id"],"_category":["space_group_symop"],"_type":["numb"],"_list":["yes"],"_definition":["              A numeric code identifying each entry in the\n               _space_group_symop_ssg_operation_algebraic list."]},"space_group_symop_ssg_operation_algebraic":{"_name":["_space_group_symop_ssg_operation_algebraic"],"_category":["space_group_symop"],"_type":["char"],"_list":["yes"],"_list_reference":["_space_group_symop_ssg_id"],"_example":["x1,-x2,x3,1/2+x4"],"_definition":["              A parsable string giving one of the symmetry operations of the\n               superspace group in algebraic form. These data will generally be\n               repeated in a loop. Use symbols as necessary according to\n               _cell_modulation_dimension.\n               All symmetry operations should be entered, including the\n               identity operation, those for lattice centring and that for\n               a centre of symmetry, if present. The symbolic notation for\n               coordinates is such that the identity operation is expressed\n               as x1,x2,x3,...,xn.\n\n               _space_group_symop_ssg_operation_algebraic must always be present\n               in a CIF corresponding to a modulated structure."]}}},"cif_pd.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"on_this_dictionary":{"_dictionary_name":["cif_pd.dic"],"_dictionary_version":["1.0.1"],"_dictionary_update":["2005-06-14"],"_dictionary_history":["\n  1991-08-28  Initial definitions                                  B.H. Toby\n  1991-09-15  More definitions added                               B.H. Toby\n  1991-09-21  Still More definitions                               B.H. Toby\n  1991-09-24  Some updates from down under  |:-)                   S.R. Hall\n  1991-10-07  Unable to leave well enough alone...                 B.H. Toby\n  1991-10-10  Some additional fine tuning   (-:|                   S.R. Hall\n  1991-10-14  Minor touchups                                       B.H. Toby\n  1991-12-08  Back to Work...                                      B.H. Toby\n  1992-01-07  Add _pd_refln_ to allow for mixtures                 B.H. Toby\n  1992-02-07  Some redefinitions                                   S.R. Hall\n  1992-02-25  Defining standards is a fiddly business              S.R. Hall\n  1992-03-18  And still more...                                    B.H. Toby\n  1992-05-22  Minor cleanup                                        B.H. Toby\n  1992-05-23  Quasar says that all is OK now...                    S.R. Hall\n  1992-05-30  Changes from comments @ APD-II                       B.H. Toby\n  1992-08-18  Add calculated pattern definitions                   B.H. Toby\n  1992-08-28  Change 'powder' to 'pw'                              B.H. Toby\n  1992-08-31  Major overhaul of some definitions                   B.H. Toby\n  1992-09-01  Small adjustments                                    S.R. Hall\n  1992-10-01  Change 'pw' to 'pd'                                  B.H. Toby\n  1993-04-16  Change usage for multiple detectors                  B.H. Toby\n  1993-04-19  Change *_raw_ to *_meas_; *_sample_ to *_samp_\n              Install new DDL commands; new *_phase_ group         S.R. Hall\n  1993-05-22  Fix _pd_calib_ defs; Minor editing                   B.H. Toby\n  1993-05-31  Still more minor editing                             B.H. Toby\n  1993-06-02  Application of new DDL commands                      S.R. Hall\n  1993-08-13  Last stop before Beijing, more descriptive entries &\n              more descriptive text added; support for film data.  B.H. Toby\n  1993-10-27  My two cents worth                                   I.D. Brown\n  1994-01-23  Change two to 2.5; sample to specimen.               B.H. Toby\n  1994-03-13  Change date/time usage\n              Be more careful about pd_proc usage: separate data\n              & processing conditions                              B.H. Toby\n  1994-04-11  Start work on categories: move all diffractogram\n              items (that might ever be in a single loop) into\n              pd_data.                                             B.H. Toby\n  1994-05-11  Start revisions based on I.D. Brown's comments       B.H. Toby\n  1994-06-25  Complete revisions prior to ACA                      B.H. Toby\n  1994-10-27  Working draft                                        B.H. Toby\n  1995-10-23  Implemented _units and _units_detail                 B. McMahon\n  1995-10-24  Transferred _pd_instr_radiation_probe to the core\n              as _diffrn_radiation_probe                           B. McMahon\n  1997-01-30  Final cleanup: removed _nm units; add units to\n              definitions; add _pd_block_diffractogram_id;\n              change _pd_meas_distance_value to _pd_meas_position;\n              remove _pd_proc_wavelength_nm, _pd_proc_d_spacing_nm;\n              _pd_proc_recip_len_Q_nm, and _pd_peak_d_spacing_nm\n                                                                   B.H. Toby\n  1997-01-31  Changed dictionary_definition to category_overview;\n              removed data_include_dependent_dictionaries and global_\n              blocks; some typos fixed                             B. McMahon\n  1997-02-12  Some typos fixed                                     B. McMahon\n  1997-02-18  References to e.s.d. changed to s.u. etc.\n              Notation for Bragg and expected R factors changed to\n              R~B~ and R~exp~\n                                                                   B. McMahon\n  1997-03-10  Category of _pd_refln_ things changed to 'refln'; category of`\n              _pd_proc_number_of_points changed to 'pd_proc_info'; some\n              rewording of descriptions involving s.u.s according to BT;\n              changed 'samp' to 'spec' in many datanames relating distances\n              to specimen; changed style of these and similar to *_src/spec\n              etc; _pd_calc_method no longer has '_list yes'; _list_uniqueness\n              deleted from _pd_refln_peak_id; use of '.' instead of '?'\n              recommended in a couple of places; addition of example to\n              _pd_calib_conversion_eqn; '_pd_proc_intensity_calc_bkg' and\n              '_fix_bkg' changed to '_pd_proc_intensity_bkg_calc' and '_fix'\n                                                                   B. McMahon\n  1997-03-12  Category of _pd_calib_ things changed to 'pd_calib';\n              _pd_calib_conversion_eqn and *_special_details renamed as\n              _pd_calibration_* and assigned to category 'pd_calibration'\n              Alphabetised entries within category.\n                                                                   B. McMahon\n  1997-03-17  Copyediting changes to punctuation and spelling.     B. McMahon\n  1997-10-29  Changed _pd_calib_std_external_id to\n              _pd_calib_std_external_block_id. Moved _pd_proc_2theta_range_ to\n              category pd_proc_info (because not looped with other pd_data\n              items).\n                                                                   B. McMahon\n  1997-10-29  Release version 1.0                                  B. McMahon\n  2005-01-07  NJA: minor corrections to hyphenation, spelling and punctuation\n                   pd_data_[pd]: Example 3, second loop _pd_calc_2theta_scan\n                   changed to _pd_proc_2theta_corrected\n                   _pd_instr_cons_illum_len: definition rephrased\n                   _pd_phase_[pd]: first sentence of definition rephrased\n                   _pd_proc_ls_background_function: second paragraph of\n                   definition rephrased"]},"pd_block_[pd]":{"_name":["_pd_block_[pd]"],"_category":["category_overview"],"_type":["null"],"_definition":["              _pd_block_id is used to assign a unique ID code to a data block.\n               This code is then used for references between different blocks\n               (see _pd_block_diffractogram_id, _pd_calib_std_external_block_id\n               and _pd_phase_block_id).\n\n               Note that a data block may contain only a single diffraction\n               data set or information about a single crystalline phase.\n               However, a single diffraction measurement may yield structural\n               information on more than one phase, or a single structure\n               determination may use more than one data set. Alternatively,\n               results from a single data set, such as calibration parameters\n               from measurements of a standard, may be used for many subsequent\n               analyses. Through use of the ID code, a reference made between\n               data sets may be preserved when the file is exported from the\n               laboratory from which the CIF originated.\n\n               The ID code assigned to each data block should be unique with\n               respect to an ID code assigned for any other data block in the\n               world. The naming scheme chosen for the block-ID format is\n               designed to ensure uniqueness.\n\n               It is the responsibility of a data archive site or local\n               laboratory to create a catalogue of block ID's if that site\n               wishes to resolve these references."]},"pd_block_diffractogram_id":{"_name":["_pd_block_diffractogram_id"],"_category":["pd_proc"],"_type":["char"],"_list":["yes"],"_definition":["              A block ID code (see _pd_block_id) that identifies\n               diffraction data contained in a data block other\n               than the current block. This will occur most frequently\n               when more than one set of diffraction data\n               is used for a structure determination. The data\n               block containing the diffraction data will contain\n               a _pd_block_id code matching the code in\n               _pd_block_diffractogram_id."]},"pd_block_id":{"_name":["_pd_block_id"],"_category":["pd_block"],"_type":["char"],"_list":["both"],"_example":["1991-15-09T16:54|Si-std|B.Toby|D500#1234-987","1991-15-09T16:54|SEPD7234|B.Toby|SEPD.IPNS.ANL.GOV"],"_definition":["              Used to assign a unique character string to a block.\n               Note that this code is not intended to be parsed; the\n               concatenation of several strings is used in order to\n               generate a string that can reasonably be expected to\n               be unique.\n\n               This code is assigned by the originator of the data set and\n               is used for references between different CIF blocks.\n               The ID will normally be created when the block is first\n               created. It is possible to loop more than one ID for a\n               block: if changes or additions are made to the\n               block later, a new ID may be assigned, but the original name\n               should be retained.\n\n               The format for the ID code is:\n                 <date-time>|<block_name>|<creator_name>|<instr_name>\n\n                <date-time>    is the date and time the CIF was created\n                               or modified.\n\n                <block_name>   is an arbitrary name assigned by the\n                               originator of the data set. It will\n                               usually match the name of the phase\n                               and possibly the name of the current CIF\n                               data block (i.e. the string xxxx in a\n                               data_xxxx identifier). It may be a sample name.\n\n                <creator_name> is the name of the person who measured the\n                               diffractogram, or prepared or modified the CIF.\n\n                <instr_name>  is a unique name (as far as possible) for\n                               the data-collection instrument, preferably\n                               containing the instrument serial number for\n                               commercial instruments. It is also possible to\n                               use the Internet name or address for the\n                               instrument computer as a unique name.\n\n               As blocks are created in a CIF, the original sample identifier\n               (i.e. <block_name>) should be retained, but the <creator_name>\n               may be changed and the <date-time> will always change.\n               The <date-time> will usually match either the\n               _pd_meas_datetime_initiated or the _pd_proc_info_datetime\n               entry.\n\n               Within each section of the code, the following characters\n               may be used:\n                             A-Z a-z 0-9 # & * . : , - _ + / ( ) \\ [ ]\n\n               The sections are separated with vertical rules '|' which are\n               not allowed within the sections. Blank spaces may also\n               not be used.  Capitalization may be used within the ID code\n               but should not be considered significant - searches for\n               data-set ID names should be case-insensitive.\n\n               Date-time entries are in the standard CIF format\n               'yyyy-mm-ddThh:mm:ss+zz' Use of seconds and a time zone\n               is optional, but use of hours and minutes is strongly\n               encouraged as this will help ensure that the ID code is unique.\n\n               An archive site that wishes to make CIFs available via\n               the web may substitute the URL for the file containing the\n               appropriate block for the final two sections of the ID\n               (<creator_name> and <instr_name>). Note that this should\n               not be done unless the archive site is prepared to keep the\n               file available online indefinitely."]},"pd_meas_[pd]":{"_name":["_pd_meas_[pd]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _pd_meas_info_author_name        'Cranswick, Lachlan'\n    _pd_meas_info_author_email       lachlan@dmp.csiro.au\n    _pd_meas_info_author_address     ?\n    _pd_meas_datetime_initiated      1992-03-23T17:20\n\n    _pd_meas_scan_method             step\n    _pd_meas_2theta_range_min        6.0\n    _pd_meas_2theta_range_max        164.0\n    _pd_meas_2theta_range_inc        0.025\n    _pd_meas_step_count_time         2.0"],"_example_detail":["\n    Example 1."],"_definition":["              This section contains the measured diffractogram and information\n               about the conditions used for the measurement of the diffraction\n               data set, prior to processing and application of correction\n               terms. While additional information may be added to the CIF\n               as data are processed and transported between laboratories\n               (possibly with the addition of a new _pd_block_id entry), the\n               information in this section of the CIF will rarely be changed\n               once data collection is complete.\n\n               Where possible, measurements in this section should have no\n               post-collection processing applied (normalizations, corrections,\n               smoothing, zero-offset corrections etc.). Such corrected\n               measurements should be recorded in the _pd_proc_ section.\n\n               Data sets that are measured as counts, where a standard\n               uncertainty can be considered equivalent to the standard\n               deviation and where the standard deviation can be estimated\n               as the square root of the number of counts recorded, should\n               use the _pd_meas_counts_ fields. All other intensity values\n               should be recorded using _pd_meas_intensity_."]},"pd_meas_2theta_fixed":{"_name":["_pd_meas_2theta_fixed"],"_category":["pd_meas_method"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["-180.0:360.0"],"_definition":["              The 2\\q diffraction angle in degrees for measurements\n               in a white-beam fixed-angle experiment. For measurements\n               where 2\\q is scanned, see _pd_meas_2theta_scan or\n               _pd_meas_2theta_range_."]},"pd_meas_2theta_range_":{"_name":["_pd_meas_2theta_range_min","_pd_meas_2theta_range_max","_pd_meas_2theta_range_inc"],"_category":["pd_meas_method"],"_type":["numb"],"_enumeration_range":["-180.0:360.0"],"_definition":["              The range of 2\\q diffraction angles in degrees for the\n               measurement of intensities. These may be used in place of the\n               _pd_meas_2theta_scan values for data sets measured with a\n               constant step size."]},"pd_meas_2theta_scan":{"_name":["_pd_meas_2theta_scan"],"_category":["pd_data"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_enumeration_range":["-180.0:360.0"],"_definition":["              2\\q diffraction angle (in degrees) for intensity\n               points measured in a scanning method. The scan method used\n               (e.g. continuous or step scan) should be specified in\n               the item _pd_meas_scan_method. For fixed 2\\q (white-beam)\n               experiments, use _pd_meas_2theta_fixed. In the case of\n               continuous-scan data sets, the 2\\q value should be the\n               value at the midpoint of the counting period. Associated\n               with each _pd_meas_2theta_scan value will be\n               _pd_meas_counts_ items. The 2\\q values should\n               not be corrected for nonlinearity,\n               zero offset etc. Corrected values may be specified\n               using _pd_proc_2theta_corrected.\n\n               Note that for data sets collected with constant step size,\n               _pd_meas_2theta_range_ (*_min, *_max and *_inc) may be\n               used instead of _pd_meas_2theta_scan."]},"pd_meas_angle_":{"_name":["_pd_meas_angle_chi","_pd_meas_angle_omega","_pd_meas_angle_phi","_pd_meas_angle_2theta"],"_category":["pd_data"],"_type":["numb"],"_list":["both"],"_enumeration_range":["-180.0:360.0"],"_definition":["              The diffractometer angles in degrees for an instrument with a\n               Euler circle. The definitions for these angles follow the\n               convention of International Tables for X-ray Crystallography\n               (1974), Vol. IV, p. 276."]},"pd_meas_counts_":{"_name":["_pd_meas_counts_total","_pd_meas_counts_background","_pd_meas_counts_container","_pd_meas_counts_monitor"],"_category":["pd_data"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              Counts measured at the measurement point as a function of\n               angle, time, channel or some other variable (see\n               _pd_meas_2theta_ etc.).\n\n               The defined fields are:\n                 _pd_meas_counts_total, scattering from the specimen\n                   (with background, specimen mounting or container\n                   scattering included);\n                 _pd_meas_counts_background, scattering measured\n                   without a specimen, specimen mounting etc., often\n                   referred to as the instrument background;\n                 _pd_meas_counts_container, the specimen container or\n                   mounting without a specimen, includes background;\n                 _pd_meas_counts_monitor, counts measured by an\n                   incident-beam monitor to calibrate the flux on the\n                   specimen.\n\n               Corrections for background, detector dead time etc.\n               should not have been made to these values. Instead use\n               _pd_proc_intensity_ for corrected diffractograms.\n\n               Note that counts-per-second values should be converted to\n               total counts. If the counting time varies for different\n               points, it may be included in the loop using\n               _pd_meas_step_count_time.\n\n               Standard uncertainties should not be quoted for these values.\n               If the standard uncertainties differ from the square root of\n               the number of counts, _pd_meas_intensity_ should be used."]},"pd_meas_datetime_initiated":{"_name":["_pd_meas_datetime_initiated"],"_category":["pd_meas_method"],"_type":["char"],"_example":["1990-07-13T14:40"],"_definition":["              The date and time of the data-set measurement. Entries follow\n               the standard CIF format 'yyyy-mm-ddThh:mm:ss+zz'. Use\n               of seconds and a time zone is optional, but use of hours\n               and minutes is strongly encouraged. Where possible, give the\n               time when the measurement was started rather than when\n               it was completed."]},"pd_meas_detector_id":{"_name":["_pd_meas_detector_id"],"_category":["pd_data"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_pd_calib_detector_id"],"_definition":["              A code or number which identifies the measuring detector or\n               channel number in a position-sensitive, energy-dispersive\n               or other multiple-detector instrument.\n\n               Calibration information, such as angle offsets or\n               a calibration function to convert channel numbers\n               to Q, energy, wavelength, angle etc. should\n               be described with _pd_calib_ values. If\n               _pd_calibration_conversion_eqn is used, the detector ID's\n               should be the number to be used in the equation."]},"pd_meas_info_author_address":{"_name":["_pd_meas_info_author_address"],"_category":["pd_meas_info"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_meas_info_author_name"],"_definition":["              The address of the person who measured the data set. If there\n               is more than one person, this will be looped with\n               _pd_meas_info_author_name."]},"pd_meas_info_author_email":{"_name":["_pd_meas_info_author_email"],"_category":["pd_meas_info"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_meas_info_author_name"],"_definition":["              The e-mail address of the person who measured the data set. If\n               there is more than one person, this will be looped with\n               _pd_meas_info_author_name."]},"pd_meas_info_author_fax":{"_name":["_pd_meas_info_author_fax"],"_category":["pd_meas_info"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_meas_info_author_name"],"_definition":["              The fax number of the person who measured the data set. If\n               there is more than one person, this will be looped with\n               _pd_meas_info_author_name. The recommended style is\n               the international dialing prefix, followed by the area code in\n               parentheses, followed by the local number with no spaces."]},"pd_meas_info_author_name":{"_name":["_pd_meas_info_author_name"],"_category":["pd_meas_info"],"_type":["char"],"_list":["both"],"_definition":["              The name of the person who measured the data set. The family\n               name(s), followed by a comma and including any dynastic\n               components, precedes the first name(s) or initial(s).\n               For more than one person use a loop to specify multiple values."]},"pd_meas_info_author_phone":{"_name":["_pd_meas_info_author_phone"],"_category":["pd_meas_info"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_meas_info_author_name"],"_definition":["              The telephone number of the person who measured the data set.\n               If there is more than one person, this will be looped with\n               _pd_meas_info_author_name. The recommended style is\n               the international dialing prefix, followed by the area code in\n               parentheses, followed by the local number with no spaces."]},"pd_meas_intensity_":{"_name":["_pd_meas_intensity_total","_pd_meas_intensity_background","_pd_meas_intensity_container","_pd_meas_intensity_monitor"],"_category":["pd_data"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_definition":["              Intensity measurements at the measurement point (see\n               the definition of _pd_meas_2theta_).\n\n               The defined fields are:\n                 _pd_meas_intensity_total, scattering from the specimen\n                   (with background, specimen mounting or container\n                   scattering included);\n                 _pd_meas_intensity_background, scattering measured\n                   without a specimen, specimen mounting etc., often\n                   referred to as the instrument background;\n                 _pd_meas_intensity_container, the specimen container or\n                   mounting without a specimen, includes background;\n                 _pd_meas_intensity_monitor, intensity measured by an\n                   incident-beam monitor to calibrate the flux on the specimen.\n\n               Use these entries for measurements where intensity\n               values are not counts (use _pd_meas_counts_ for event-counting\n               measurements where the standard uncertainty is\n               estimated as the square root of the number of counts).\n\n               Corrections for background, detector dead time etc.,\n               should not have been made to these values. Instead use\n               _pd_proc_intensity_ for corrected diffractograms.\n\n               _pd_meas_units_of_intensity should be used to specify\n               the units of the intensity measurements."]},"pd_meas_number_of_points":{"_name":["_pd_meas_number_of_points"],"_category":["pd_meas_method"],"_type":["numb"],"_enumeration_range":["1:"],"_definition":["              The total number of points in the measured\n               diffractogram."]},"pd_meas_position":{"_name":["_pd_meas_position"],"_category":["pd_data"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_units":["mm"],"_units_detail":["millimetres"],"_definition":["              A linear distance in millimetres corresponding to the\n               location where an intensity measurement is made.\n               Used for detectors where a distance measurement is made\n               as a direct observable, such as from a microdensitometer\n               trace from film or a strip chart recorder. This is an\n               alternative to _pd_meas_2theta_scan, which should only be\n               used for instruments that record intensities directly\n               against 2\\q. For instruments where the position scale\n               is nonlinear, the data item _pd_meas_detector_id should\n               be used to record positions.\n\n               Calibration information, such as angle offsets or a\n               function to convert this distance to a 2\\q angle\n               or d-space, should be supplied with the _pd_calib_ values.\n\n               Do not confuse this with the instrument geometry\n               descriptions given by _pd_instr_dist_."]},"pd_meas_rocking_angle":{"_name":["_pd_meas_rocking_angle"],"_category":["pd_data"],"_type":["numb"],"_list":["both"],"_units":["deg"],"_units_detail":["degrees"],"_enumeration_range":["0:360.0"],"_definition":["              The angular range in degrees through which a sample is rotated\n               or oscillated during a measurement step\n               (see _pd_meas_rocking_axis)."]},"pd_meas_rocking_axis":{"_name":["_pd_meas_rocking_axis"],"_category":["pd_meas_method"],"_type":["char"],"_enumeration":["chi","omega","phi"],"_definition":["              Description of the axis (or axes) used to rotate or rock the\n               specimen for better randomization of crystallites\n               (see _pd_meas_rocking_angle)."]},"pd_meas_scan_method":{"_name":["_pd_meas_scan_method"],"_category":["pd_meas_method"],"_type":["char"],"_enumeration":["step","cont","tof","disp","fixed"],"_enumeration_detail":["step scan","continuous scan","time of flight","energy dispersive","stationary detector"],"_definition":["              Code identifying the method for scanning reciprocal space.\n               The designation `fixed' should be used for measurements where\n               film, a stationary position-sensitive or area detector\n               or other non-moving detection mechanism is used to\n               measure diffraction intensities."]},"pd_meas_special_details":{"_name":["_pd_meas_special_details"],"_category":["pd_meas_method"],"_type":["char"],"_definition":["              Special details of the diffraction measurement process.\n               Include information about source instability, degradation etc.\n               However, this item should not be used to record information\n               that can be specified in other _pd_meas_ entries."]},"pd_meas_step_count_time":{"_name":["_pd_meas_step_count_time"],"_category":["pd_data"],"_type":["numb"],"_type_conditions":["esd"],"_list":["both"],"_units":["s"],"_units_detail":["seconds"],"_enumeration_range":["0.0:"],"_definition":["              The count time in seconds for each intensity measurement.\n               If this value varies for different intensity measurements,\n               then this item will be placed in the loop with the\n               diffraction measurements. If a single fixed value is used,\n               it may be recorded outside the loop."]},"pd_meas_time_of_flight":{"_name":["_pd_meas_time_of_flight"],"_category":["pd_data"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_units":["\\ms"],"_units_detail":["microseconds"],"_enumeration_range":["0:"],"_definition":["              Measured time in microseconds for time-of-flight neutron\n               measurements. Note that the flight distance may be\n               specified using _pd_instr_dist_ values."]},"pd_meas_units_of_intensity":{"_name":["_pd_meas_units_of_intensity"],"_category":["pd_meas_method"],"_type":["char"],"_example":["estimated from strip chart","arbitrary, from film density","counts, with automatic dead-time correction applied"],"_definition":["              Units for intensity measurements when _pd_meas_intensity_\n               is used. Note that use of 'counts' or 'counts per second'\n               here is strongly discouraged: convert the intensity\n               measurements to counts and use _pd_meas_counts_ and\n               _pd_meas_step_count_time instead of _pd_meas_intensity_."]},"pd_calib_[pd]":{"_name":["_pd_calib_[pd]"],"_category":["category_overview"],"_type":["null"],"_example":["\n   _pd_calib_std_external_block_id\n               QuartzPlate|D500#1234-987|B.Toby|91-15-09|14:02\n   _pd_calib_std_external_name\n               'Arkansas Stone quartz plate'","\n    _pd_calibration_conversion_eqn\n    ; 2\\q~actual~ = 2\\q~setting~ + arctan(\n      cos(P~1~)/{1/[P~0~ (CC - CH~0~ - P~2~ CC^2^)] - sin(P~1~)})\n    ;"],"_example_detail":["\n    Example 1.","\n    Example 2 -\n                2\\q~actual~ = 2\\q~setting~ + arctan( cos(P~1~) / {1/[P~0~\n                  (CC - CH~0~ - P~2~ CC^2^)] - sin(P~1~)} ).\n\n                This allows for the calibration of 2\\q for a linear\n                position-sensitive detector (PSD) where the PSD has been\n                set so that the 'centre channel' (CH~0~) is located at\n                2\\q~setting~ as a function of the channel number (CC). In\n                addition to CH~0~, variables P~0~, P~1~ and P~2~ are\n                calibration constants, where P~0~ is the width of a PSD\n                channel in degrees, P~1~ is the angle of the PSD with respect\n                to the perpendicular and P~2~ is a quadratic term for\n                nonlinearities in the detector."],"_definition":["              This section defines the parameters used for the calibration\n               of the instrument that are used directly or indirectly in the\n               interpretation of this data set. The information in this\n               section of the CIF should generally be written when the\n               intensities are first measured, but from then on should remain\n               unchanged. Loops may be used for calibration information that\n               differs by detector channel. The _pd_calibration_ items,\n               however, are never looped."]},"pd_calib_2theta_":{"_name":["_pd_calib_2theta_offset","_pd_calib_2theta_off_point","_pd_calib_2theta_off_min","_pd_calib_2theta_off_max"],"_category":["pd_calib"],"_type":["numb"],"_list":["both"],"_list_reference":["_pd_calib_detector_id"],"_units":["deg"],"_units_detail":["degrees"],"_enumeration_range":["-180.0:180.0"],"_definition":["              _pd_calib_2theta_offset defines an offset angle (in degrees)\n               used to calibrate 2\\q (as defined in _pd_meas_2theta_).\n               Calibration is done by adding the offset:\n\n                    2\\q~calibrated~ = 2\\q~measured~ + 2\\q~offset~\n\n               For cases where the _pd_calib_2theta_offset value is\n               not a constant, but rather varies with 2\\q, a set\n               of offset values can be supplied in a loop. In this case,\n               the value where the offset has been determined can be\n               specified as _pd_calib_2theta_off_point. Alternatively, a\n               range where the offset is applicable can be specified using\n               _pd_calib_2theta_off_min and _pd_calib_2theta_off_max."]},"pd_calib_detector_id":{"_name":["_pd_calib_detector_id"],"_category":["pd_calib"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_pd_meas_detector_id"],"_definition":["              A code which identifies the detector or channel number in a\n               position-sensitive, energy-dispersive or other multiple-detector\n               instrument. Note that this code should match the code name used\n               for _pd_meas_detector_id."]},"pd_calib_detector_response":{"_name":["_pd_calib_detector_response"],"_category":["pd_calib"],"_type":["numb"],"_list":["yes"],"_list_reference":["_pd_calib_detector_id"],"_enumeration_range":["0.0:"],"_definition":["              A value that indicates the relative sensitivity of each\n               detector. This can compensate for differences in electronics,\n               size and collimation. Usually, one detector or the mean for\n               all detectors will be assigned the value of 1."]},"pd_calib_std_external_":{"_name":["_pd_calib_std_external_block_id","_pd_calib_std_external_name"],"_category":["pd_calib"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_calib_detector_id"],"_definition":["              Identifies the data set used as an external standard for\n               the diffraction angle or the intensity calibrations.\n               *_name specifies the name of the material and\n               *_id the _pd_block_id for the CIF containing calibration\n               measurements. If more than one data set is used for\n               calibration, these fields may be looped."]},"pd_calib_std_internal_mass_%":{"_name":["_pd_calib_std_internal_mass_%"],"_category":["pd_calib"],"_type":["numb"],"_type_conditions":["esd"],"_list":["both"],"_list_reference":["_pd_calib_detector_id"],"_enumeration_range":["0.0:100.0"],"_definition":["              Per cent presence of the internal standard specified by the\n               data item _pd_calib_std_internal_name expressed as 100 times\n               the ratio of the amount of standard added to the original\n               sample mass."]},"pd_calib_std_internal_name":{"_name":["_pd_calib_std_internal_name"],"_category":["pd_calib"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_calib_detector_id"],"_example":["NIST 640a Silicon standard","Al2O3"],"_definition":["              Identity of material(s) used as an internal intensity standard."]},"pd_calibration_conversion_eqn":{"_name":["_pd_calibration_conversion_eqn"],"_category":["pd_calibration"],"_type":["char"],"_example":[" 2\\q~actual~ = 2\\q~setting~ + arctan(\n             cos(P~1~) / {1/[P~0~ (CC - CH~0~ - P~2~ CC^2^)] - sin(P~1~)} )"],"_definition":["              The calibration function for converting a channel number\n               supplied in _pd_meas_detector_id for a position-sensitive\n               or energy-dispersive detector or the distance supplied in\n               _pd_meas_position to Q, energy, angle etc.\n               Use _pd_calib_std_external_ to define a pointer\n               to the file or data block containing the information used\n               to define this function."]},"pd_calibration_special_details":{"_name":["_pd_calibration_special_details"],"_category":["pd_calibration"],"_type":["char"],"_definition":["              Description of how the instrument was\n               calibrated, particularly for instruments where\n               calibration information is used to make hardware\n               settings that would otherwise be invisible once data\n               collection is completed. Do not use this item to specify\n               information that can be specified using other _pd_calib_\n               items."]},"pd_spec_[pd]":{"_name":["_pd_spec_[pd]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _pd_spec_mounting               ?\n    _pd_spec_mount_mode             transmission\n    _pd_spec_orientation            horizontal\n    _pd_spec_preparation            ?"],"_example_detail":["\n    Example 1."],"_definition":["              This section contains information about the specimen used\n               for measurement of the diffraction data set. Note that\n               information about the sample (the batch of material from which\n               the specimen was obtained) is specified in _pd_prep_."]},"pd_spec_description":{"_name":["_pd_spec_description"],"_category":["pd_spec"],"_type":["char"],"_definition":["               A description of the specimen, such as the source of the\n                specimen, identification of standards, mixtures etc."]},"pd_spec_mount_mode":{"_name":["_pd_spec_mount_mode"],"_category":["pd_spec"],"_type":["char"],"_enumeration":["reflection","transmission"],"_definition":["              A code describing the beam path through the specimen."]},"pd_spec_mounting":{"_name":["_pd_spec_mounting"],"_category":["pd_spec"],"_type":["char"],"_example":["vanadium can with He exchange gas","quartz capillary","packed powder pellet","drifted powder on off-cut Si","drifted powder on Kapton film"],"_definition":["              A description of how the specimen is mounted."]},"pd_spec_orientation":{"_name":["_pd_spec_orientation"],"_category":["pd_spec"],"_type":["char"],"_enumeration":["horizontal","vertical","both"],"_definition":["              The orientation of the \\w (\\q) and 2\\q axis.\n               Note that this axis is parallel to the specimen axial axis\n               and perpendicular to the plane containing the incident and\n               scattered beams.\n\n               Thus for a horizontal orientation, scattering\n               measurements are made in a plane perpendicular to the\n               ground (the 2\\q axis is parallel to the ground);\n               for vertical orientation, scattering measurements are\n               made in a plane parallel with the ground (the 2\\q axis\n               is perpendicular to the ground). `Both' is appropriate for\n               experiments where measurements are made in both planes,\n               for example using two-dimensional detectors."]},"pd_spec_preparation":{"_name":["_pd_spec_preparation"],"_category":["pd_spec"],"_type":["char"],"_example":["wet grinding in acetone","sieved through a 44 micron (325 mesh/inch) sieve","spray dried in water with 1% clay"],"_definition":["              A description of the preparation steps for producing the\n               diffraction specimen from the sample. Include any procedures\n               related to grinding, sieving, spray drying etc. For\n               information relevant to how the sample is synthesized, use\n               the _pd_prep_ entries."]},"pd_spec_shape":{"_name":["_pd_spec_shape"],"_category":["pd_spec"],"_type":["char"],"_enumeration":["cylinder","flat_sheet","irregular"],"_definition":["              A code describing the specimen shape."]},"pd_spec_size_":{"_name":["_pd_spec_size_axial","_pd_spec_size_equat","_pd_spec_size_thick"],"_category":["pd_spec"],"_type":["numb"],"_units":["mm"],"_units_detail":["millimetres"],"_enumeration_range":["0.0:"],"_definition":["              The size of the specimen in three mutually perpendicular\n               directions in millimetres.\n               The perpendicular to the plane containing the incident\n               and scattered beam is the *_axial direction.\n               In transmission geometry, the scattering vector is parallel\n               to *_equat and in reflection geometry the scattering vector is\n               parallel to *_thick.\n"]},"pd_spec_special_details":{"_name":["_pd_spec_special_details"],"_category":["pd_spec"],"_type":["char"],"_definition":["              Descriptive information about the specimen that cannot be\n               included in other data items."]},"pd_instr_[pd]":{"_name":["_pd_instr_[pd]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    _pd_instr_slit_eq_src/spec       1.\n    _pd_instr_slit_eq_anal/detc      0.2\n\n    _pd_instr_geometry              Bragg-Brentano\n    _pd_instr_monochr_post_spec     'graphite (0001)'\n    _pd_instr_cons_illum_flag       no"],"_example_detail":["\n    Example 1."],"_definition":["              This section contains information relevant to the instrument\n               used for the diffraction measurement. For most laboratories,\n               very little of this information will change, so a standard file\n               may be prepared and included with each data set.\n\n               Note that several definitions in the core CIF dictionary\n               are relevant here. For example, use:\n                 _diffrn_radiation_wavelength for the source wavelength,\n                 _diffrn_radiation_type for the X-ray wavelength type,\n                 _diffrn_source for the radiation source,\n                 _diffrn_radiation_polarisn_ratio for the source polarization,\n                 _diffrn_radiation_probe for the radiation type.\n               For data sets measured with partially monochromatized radiation,\n               for example, where both K\\a~1~ and K\\a~2~ are present, it is\n               important that all wavelengths present are included in a\n               loop_ using _diffrn_radiation_wavelength to define the\n               wavelength and _diffrn_radiation_wavelength_wt to define the\n               relative intensity of that wavelength. It is required that\n               _diffrn_radiation_wavelength_id also be present in the\n               wavelength loop. It may also be useful to\n               create a \"dummy\" ID to use for labelling\n               peaks/reflections where the K\\a~1~ and K\\a~2~ wavelengths are\n               not resolved. Set _diffrn_radiation_wavelength_wt to be 0 for\n               such a dummy ID.\n\n               In the _pd_instr_ definitions, the term monochromator refers\n               to a primary beam (pre-specimen) monochromator and the term\n               analyser refers to post-diffraction (post-specimen)\n               monochromator.  The analyser may be fixed for specific\n               wavelength or may be capable of being scanned.\n\n               For multiple-detector instruments it may be necessary to loop the\n               *_anal/detc or *_spec/detc values (for  _pd_instr_dist_,\n               _pd_instr_divg_, _pd_instr_slit_ and  _pd_instr_soller_) with\n               the detector ID's (_pd_calib_detector_id).\n\n               It is strongly recommended that the core dictionary term\n               _diffrn_radiation_probe (specifying the nature of the radiation\n               used) is employed for all data sets."]},"pd_instr_2theta_monochr_":{"_name":["_pd_instr_2theta_monochr_pre","_pd_instr_2theta_monochr_post"],"_category":["pd_instr"],"_type":["numb"],"_list":["both"],"_units":["deg"],"_units_detail":["degrees"],"_enumeration_range":["-180.0:180.0"],"_definition":["              The 2\\q angle for a pre-specimen or post-specimen\n               monochromator (see _pd_instr_monochr_pre_spec and\n               _pd_instr_monochr_post_spec)."]},"pd_instr_beam_size_":{"_name":["_pd_instr_beam_size_ax","_pd_instr_beam_size_eq"],"_category":["pd_data"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["mm"],"_units_detail":["millimetres"],"_definition":["              Axial and equatorial dimensions of the radiation beam\n               at the specimen position (in millimetres).\n               The perpendicular to the plane containing the incident\n               and scattered beam is the axial (*_ax) direction."]},"pd_instr_cons_illum_flag":{"_name":["_pd_instr_cons_illum_flag"],"_category":["pd_instr"],"_type":["char"],"_enumeration":["yes","no"],"_definition":["              Use 'yes' for instruments where the divergence slit is\n               \\q-compensated to yield a constant illumination length\n               (also see _pd_instr_cons_illum_len).\n\n               For other flat-plate instruments, where the illumination\n               length changes with 2\\q, specify 'no'. Note that\n               if the length is known, it may be specified using\n               _pd_instr_var_illum_len."]},"pd_instr_cons_illum_len":{"_name":["_pd_instr_cons_illum_len"],"_category":["pd_instr"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["mm"],"_units_detail":["millimetres"],"_definition":["              Length of the specimen that is illuminated by the radiation\n               source (in millimetres).\n\n               Use _pd_instr_cons_illum_len for instruments where\n               the illumination length does not vary with 2\\q, by\n               adjustment of the divergence slits (sometimes known\n               as \\q-compensated slits).\n               Use _pd_instr_var_illum_len for instruments where\n               the illuminated length of the specimen has been\n               characterized as a function of 2\\q, most commonly true\n               with a fixed divergence slit."]},"pd_instr_dist_":{"_name":["_pd_instr_dist_src/mono","_pd_instr_dist_mono/spec","_pd_instr_dist_src/spec","_pd_instr_dist_spec/anal","_pd_instr_dist_anal/detc","_pd_instr_dist_spec/detc"],"_category":["pd_instr"],"_type":["numb"],"_units":["mm"],"_units_detail":["millimetres"],"_enumeration_range":["0.0:"],"_list":["both"],"_definition":["              Specifies distances in millimetres for the instrument geometry:\n                 *_src/mono, the distance from the radiation source\n                     to the monochromator;\n                 *_mono/spec, the distance from the monochromator to\n                     the specimen;\n                 *_src/spec, the distance from the radiation source\n                     to the specimen;\n                 *_spec/anal, the distance from the specimen to the\n                     analyser;\n                 *_anal/detc, the distance from the analyser to the\n                     detector;\n                 *_spec/detc, the distance from the specimen to the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and\n               *_mono/spec if there is no monochromator in use, and\n               *_spec/detc is used in place of *_spec/anal and *_anal/detc\n               if there is no analyser in use."]},"pd_instr_divg_ax_":{"_name":["_pd_instr_divg_ax_src/mono","_pd_instr_divg_ax_mono/spec","_pd_instr_divg_ax_src/spec","_pd_instr_divg_ax_spec/anal","_pd_instr_divg_ax_anal/detc","_pd_instr_divg_ax_spec/detc"],"_category":["pd_instr"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["deg"],"_units_detail":["degrees"],"_list":["both"],"_definition":["              Describes collimation in the axial direction\n               (perpendicular to the plane containing the incident\n               and diffracted beams) for the instrument.\n               Values are the maximum divergence angles in\n               degrees, as limited by slits or beamline optics\n               other than Soller slits (see _pd_instr_soller_ax_):\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and\n               *_mono/spec if there is no monochromator in use, and\n               *_spec/detc is used in place of *_spec/anal and *_anal/detc\n               if there is no analyser in use."]},"pd_instr_divg_eq_":{"_name":["_pd_instr_divg_eq_src/mono","_pd_instr_divg_eq_mono/spec","_pd_instr_divg_eq_src/spec","_pd_instr_divg_eq_spec/anal","_pd_instr_divg_eq_anal/detc","_pd_instr_divg_eq_spec/detc"],"_category":["pd_instr"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["deg"],"_units_detail":["degrees"],"_list":["both"],"_definition":["              Describes collimation in the equatorial plane (the plane\n               containing the incident and diffracted beams) for\n               the instrument. Values are the maximum divergence angles in\n               degrees, as limited by slits or beamline optics\n               other than Soller slits (see _pd_instr_soller_eq_):\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and\n               *_mono/spec if there is no monochromator in use, and\n               *_spec/detc is used in place of *_spec/anal and *_anal/detc\n               if there is no analyser in use."]},"pd_instr_geometry":{"_name":["_pd_instr_geometry"],"_category":["pd_instr"],"_type":["char"],"_example":["Bragg-Brentano","Guinier","                         Parallel-beam non-focusing optics with\n                          channel-cut monochromator and linear\n                          position-sensitive detector"],"_definition":["              A description of the diffractometer type or geometry."]},"pd_instr_location":{"_name":["_pd_instr_location"],"_category":["pd_instr"],"_type":["char"],"_example":["SEPD diffractometer, IPNS, Argonne National Lab (USA)"],"_definition":["              The name and location of the instrument where measurements\n               were made. This is used primarily to identify data sets\n               measured away from the author's home facility, at shared\n               resources such as a reactor or spallation source."]},"pd_instr_monochr_":{"_name":["_pd_instr_monochr_pre_spec","_pd_instr_monochr_post_spec"],"_category":["pd_instr"],"_type":["char"],"_list":["both"],"_example":["Zr filter","Ge 220","none","equatorial mounted graphite (0001)","Si (111), antiparallel"],"_definition":["              Indicates the method used to obtain monochromatic radiation.\n               Use _pd_instr_monochr_pre_spec to describe the primary beam\n               monochromator (pre-specimen monochromation). Use\n               _pd_instr_monochr_post_spec to specify the\n               post-diffraction analyser (post-specimen monochromation).\n\n               When a monochromator crystal is used, the material and the\n               indices of the Bragg reflection are specified.\n\n               Note that monochromators may have either 'parallel' or\n               'antiparallel' orientation. It is assumed that the\n               geometry is parallel unless specified otherwise.\n               In a parallel geometry, the position of the monochromator\n               allows the incident beam and the final post-specimen\n               and post-monochromator beam to be as close to parallel\n               as possible. In a parallel geometry, the diffracting\n               planes in the specimen and monochromator will be parallel\n               when 2\\q~monochromator~ is equal to 2\\q~specimen~.\n               For further discussion see R. Jenkins & R. Snyder (1996).\n               Introduction to X-ray Powder Diffraction,\n               pp. 164-165. New York: Wiley."]},"pd_instr_slit_ax_":{"_name":["_pd_instr_slit_ax_src/mono","_pd_instr_slit_ax_mono/spec","_pd_instr_slit_ax_src/spec","_pd_instr_slit_ax_spec/anal","_pd_instr_slit_ax_anal/detc","_pd_instr_slit_ax_spec/detc"],"_category":["pd_instr"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["mm"],"_units_detail":["millimetres"],"_list":["both"],"_definition":["              Describes collimation in the axial direction\n               (perpendicular to the plane containing the incident\n               and diffracted beams) for the instrument as a slit width\n               (as opposed to a divergence angle).\n               Values are the width of the slit (in millimetres) defining:\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and\n               *_mono/spec if there is no monochromator in use, and\n               *_spec/detc is used in place of *_spec/anal and *_anal/detc\n               if there is no analyser in use."]},"pd_instr_slit_eq_":{"_name":["_pd_instr_slit_eq_src/mono","_pd_instr_slit_eq_mono/spec","_pd_instr_slit_eq_src/spec","_pd_instr_slit_eq_spec/anal","_pd_instr_slit_eq_anal/detc","_pd_instr_slit_eq_spec/detc"],"_category":["pd_instr"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["mm"],"_units_detail":["millimetres"],"_list":["both"],"_definition":["              Describes collimation in the equatorial plane (the plane\n               containing the incident and diffracted beams) for the\n               instrument as a slit width (as opposed to a divergence angle).\n               Values are the width of the slit (in millimetres) defining:\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and\n               *_mono/spec if there is no monochromator in use, and\n               *_spec/detc is used in place of *_spec/anal and\n               *_anal/detc if there is no analyser in use."]},"pd_instr_soller_ax_":{"_name":["_pd_instr_soller_ax_src/mono","_pd_instr_soller_ax_mono/spec","_pd_instr_soller_ax_src/spec","_pd_instr_soller_ax_spec/anal","_pd_instr_soller_ax_anal/detc","_pd_instr_soller_ax_spec/detc"],"_category":["pd_instr"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["deg"],"_units_detail":["degrees"],"_list":["both"],"_definition":["              Describes collimation in the axial direction\n               (perpendicular to the plane containing the incident\n               and diffracted beams) for the instrument.\n               Values are the maximum divergence angles in\n               degrees, as limited by Soller slits located thus:\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and\n               *_mono/spec if there is no monochromator in use, and\n               *_spec/detc is used in place of *_spec/anal and\n               *_anal/detc if there is no analyser in use."]},"pd_instr_soller_eq_":{"_name":["_pd_instr_soller_eq_src/mono","_pd_instr_soller_eq_mono/spec","_pd_instr_soller_eq_src/spec","_pd_instr_soller_eq_spec/anal","_pd_instr_soller_eq_anal/detc","_pd_instr_soller_eq_spec/detc"],"_category":["pd_instr"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["deg"],"_units_detail":["degrees"],"_list":["both"],"_definition":["              Describes collimation in the equatorial plane (the plane\n               containing the incident and diffracted beams) for\n               the instrument. Values are the maximum divergence angles in\n               degrees, as limited by Soller slits located thus:\n                 *_src/mono, collimation between the radiation source\n                     and the monochromator;\n                 *_mono/spec, collimation between the monochromator and\n                     the specimen;\n                 *_src/spec, collimation between the radiation source\n                     and the specimen;\n                 *_spec/anal, collimation between the specimen and the\n                     analyser;\n                 *_anal/detc, collimation between the analyser and the\n                     detector;\n                 *_spec/detc, collimation between the specimen and the\n                     detector.\n\n               Note that *_src/spec is used in place of *_src/mono and\n               *_mono/spec if there is no monochromator in use, and\n               *_spec/detc is used in place of *_spec/anal and\n               *_anal/detc if there is no analyser in use."]},"pd_instr_source_size_":{"_name":["_pd_instr_source_size_ax","_pd_instr_source_size_eq"],"_category":["pd_instr"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["mm"],"_units_detail":["millimetres"],"_definition":["              Axial and equatorial intrinsic dimensions\n               of the radiation source (in millimetres).\n               The perpendicular to the plane containing the incident\n               and scattered beam is the axial (*_ax) direction."]},"pd_instr_special_details":{"_name":["_pd_instr_special_details"],"_category":["pd_instr"],"_type":["char"],"_definition":["              A brief description of the instrument giving\n               details that cannot be given in other\n               _pd_instr_ entries."]},"pd_instr_var_illum_len":{"_name":["_pd_instr_var_illum_len"],"_category":["pd_data"],"_list":["yes"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["mm"],"_units_detail":["millimetres"],"_definition":["              Length of the specimen that is illuminated by the radiation\n               source (in millimetres) for instruments where\n               the illumination length varies with 2\\q (fixed\n               divergence slits). The _pd_instr_var_illum_len\n               values should be included in the same loop as the\n               intensity measurements (_pd_meas_).\n\n               See _pd_instr_cons_illum_len for instruments where\n               the divergence slit is \\q-compensated to yield a\n               constant illumination length."]},"pd_proc_[pd]":{"_name":["_pd_proc_[pd]"],"_category":["category_overview"],"_type":["null"],"_definition":["              This section contains the diffraction data set after processing\n               and application of correction terms. If the data set is\n               reprocessed, this section may be replaced (with the addition of\n               a new _pd_block_id entry)."]},"pd_proc_2theta_corrected":{"_name":["_pd_proc_2theta_corrected"],"_category":["pd_data"],"_type":["numb"],"_list":["yes"],"_units":["deg"],"_units_detail":["degrees"],"_enumeration_range":["-180.0:180.0"],"_definition":["              The 2\\q diffraction angle in degrees of an intensity\n               measurement where 2\\q is not constant. Used if\n               corrections such as for nonlinearity, zero offset etc.\n               have been applied to the _pd_meas_2theta_ values or if\n               2\\q values are computed. If the 2\\q values\n               are evenly spaced, _pd_proc_2theta_range_min,\n               _pd_proc_2theta_range_max and _pd_proc_2theta_range_inc\n               may be used to specify the 2\\q values."]},"pd_proc_2theta_range_":{"_name":["_pd_proc_2theta_range_min","_pd_proc_2theta_range_max","_pd_proc_2theta_range_inc"],"_category":["pd_proc_info"],"_type":["numb"],"_units":["deg"],"_units_detail":["degrees"],"_enumeration_range":["-180.0:180.0"],"_definition":["              The range of 2\\q diffraction angles in degrees for the\n               measurement of intensities. These may be used in place of the\n               _pd_proc_2theta_corrected values, or in the case of white-beam\n               experiments it will define the fixed 2\\q value."]},"pd_proc_d_spacing":{"_name":["_pd_proc_d_spacing"],"_category":["pd_data"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              d-spacing corresponding to an intensity point\n               from Bragg's law, d = \\l/(2 sin\\q), in units of angstroms."]},"pd_proc_energy_":{"_name":["_pd_proc_energy_incident","_pd_proc_energy_detection"],"_category":["pd_data"],"_type":["numb"],"_list":["both"],"_units":["eV"],"_units_detail":["electron volts"],"_enumeration_range":["0.0:"],"_definition":["              Incident energy in electronvolts of the source computed\n               from secondary calibration information (time-of-flight\n               and synchrotron data).\n               Detection energy in electronvolts selected by the analyser,\n               if not the same as the incident energy (triple-axis or\n               energy-dispersive data). This may be a single value or may\n               vary for each data point (triple-axis and time-of-flight data)."]},"pd_proc_info_author_address":{"_name":["_pd_proc_info_author_address"],"_category":["pd_proc_info"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_proc_info_author_name"],"_definition":["               The address of the person who processed the data.\n                If there is more than one person, this will be looped with\n                _pd_proc_info_author_name."]},"pd_proc_info_author_email":{"_name":["_pd_proc_info_author_email"],"_category":["pd_proc_info"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_proc_info_author_name"],"_definition":["               The e-mail address of the person who processed the\n                data.  If there is more than one person, this will be looped\n                with _pd_proc_info_author_name."]},"pd_proc_info_author_fax":{"_name":["_pd_proc_info_author_fax"],"_category":["pd_proc_info"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_proc_info_author_name"],"_definition":["               The fax number of the person who processed the data.\n                If there is more than one person, this will be looped with\n                _pd_proc_info_author_name. The recommended style is\n                the international dialing prefix, followed by the area code in\n                parentheses, followed by the local number with no spaces."]},"pd_proc_info_author_name":{"_name":["_pd_proc_info_author_name"],"_category":["pd_proc_info"],"_type":["char"],"_list":["both"],"_definition":["               The name of the person who processed the data, if different\n                from the person(s) who measured the data set. The family\n                name(s), followed by a comma and including any dynastic\n                components, precedes the first name(s) or initial(s). For\n                more than one person use a loop to specify multiple values."]},"pd_proc_info_author_phone":{"_name":["_pd_proc_info_author_phone"],"_category":["pd_proc_info"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_proc_info_author_name"],"_definition":["               The telephone number of the person who processed the data.\n                If there is more than one person, this will be looped\n                with _pd_proc_info_author_name. The recommended style is\n                the international dialing prefix, followed by the area code in\n                parentheses, followed by the local number with no spaces."]},"pd_proc_info_data_reduction":{"_name":["_pd_proc_info_data_reduction"],"_category":["pd_proc_info"],"_type":["char"],"_definition":["              Description of the processing steps applied in the data-reduction\n               process (background subtraction, \\a-2 stripping, smoothing\n               etc.). Include details of the program(s) used etc."]},"pd_proc_info_datetime":{"_name":["_pd_proc_info_datetime"],"_category":["pd_proc_info"],"_type":["char"],"_list":["both"],"_example":["1990-07-13T14:40"],"_definition":["              Date(s) and time(s) when the data set was processed.\n               May be looped if multiple processing steps were used.\n\n               Dates and times should be specified in the standard CIF\n               format 'yyyy-mm-ddThh:mm:ss+zz'. Use of seconds and a\n               time zone is optional, but use of hours and minutes is\n               strongly encouraged."]},"pd_proc_info_excluded_regions":{"_name":["_pd_proc_info_excluded_regions"],"_category":["pd_proc_info"],"_type":["char"],"_example":["20 to 21 degrees unreliable due to beam dump"],"_definition":["              Description of regions in the diffractogram excluded\n               from processing along with a justification of why the\n               data points were not used."]},"pd_proc_info_special_details":{"_name":["_pd_proc_info_special_details"],"_category":["pd_proc_info"],"_type":["char"],"_definition":["              Detailed description of any non-routine processing steps\n               applied due to any irregularities in this particular data set."]},"pd_proc_intensity_":{"_name":["_pd_proc_intensity_net","_pd_proc_intensity_total","_pd_proc_intensity_bkg_calc","_pd_proc_intensity_bkg_fix","_pd_proc_intensity_incident","_pd_proc_intensity_norm"],"_category":["pd_data"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              _pd_proc_intensity_net contains intensity values for the\n               processed diffractogram for each data point (see\n               _pd_proc_2theta_, _pd_proc_wavelength etc.) after\n               correction and normalization factors have been applied\n               (in contrast to _pd_meas_counts_ values, which are\n               uncorrected).\n\n               _pd_proc_intensity_total contains intensity values for the\n               processed diffractogram for each data point where\n               background, normalization and other corrections have not\n               been applied.\n\n               Inclusion of s.u.'s for these values is strongly recommended.\n\n               _pd_proc_intensity_bkg_calc is intended to contain the\n               background intensity for every data point where the\n               background function has been fitted or estimated (for example, in\n               all Rietveld and profile fits).\n\n               If the background is estimated for a limited number of points\n               and the calculated background is then extrapolated from\n               these fixed points, indicate the background values for\n               these points with _pd_proc_intensity_bkg_fix. Use a value\n               of '.' for data points where a fixed background has not\n               been defined. The extrapolated background at every point\n               may be specified using _pd_proc_intensity_bkg_calc.\n\n               Background values should be on the same scale as the\n               _pd_proc_intensity_net values. Thus normalization and\n               correction factors should be applied before\n               background subtraction (or should be applied to the\n               background values equally).\n\n               If the intensities have been corrected for a variation of the\n               incident intensity as a function of a data-collection\n               variable (examples: source fluctuations in synchrotrons,\n               \\q-compensated slits in conventional diffractometers,\n               spectral corrections for white-beam experiments), the\n               correction function should be specified as\n               _pd_proc_intensity_incident. The normalization should be\n               specified in _pd_proc_intensity_incident as a value to be\n               used to divide the measured intensities to obtained the\n               normalized diffractogram. Thus, the\n               _pd_proc_intensity_incident values should increase as the\n               incident flux is increased.\n\n               The other normalization factors applied to the data set (for\n               example, Lp corrections, compensation for variation in\n               counting time) may be specified in _pd_proc_intensity_norm.\n               The function should be specified as the one used to divide the\n               measured intensities."]},"pd_proc_number_of_points":{"_name":["_pd_proc_number_of_points"],"_category":["pd_proc_info"],"_type":["numb"],"_enumeration_range":["1:"],"_definition":["              The total number of data points in the processed diffractogram."]},"pd_proc_recip_len_q":{"_name":["_pd_proc_recip_len_Q"],"_category":["pd_data"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0.0:"],"_units":["A^-1^"],"_units_detail":["reciprocal angstroms"],"_definition":["              Length in reciprocal space (|Q|= 2\\p/d) corresponding to\n               an intensity point. Units are inverse angstroms."]},"pd_proc_wavelength":{"_name":["_pd_proc_wavelength"],"_category":["pd_data"],"_type":["numb"],"_list":["both"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["Angstroms"],"_definition":["              Wavelength in angstroms for the incident radiation as\n               computed from secondary calibration information. This will\n               be most appropriate for time-of-flight and synchrotron\n               measurements. This will be a single value for\n               continuous-wavelength methods or may vary for each data point\n               and be looped with the intensity values for energy-dispersive\n               measurements."]},"pd_proc_ls_[pd]":{"_name":["_pd_proc_ls_[pd]"],"_category":["category_overview"],"_type":["null"],"_definition":["              This section is used to define parameters relevant to a\n               least-squares fit to a powder diffractogram, using a Rietveld\n               or other full-profile (e.g. Pawley or Le Bail methods) fit.\n\n               Note that values in this section refer to full-pattern fitting.\n               Use the appropriate items for single-crystal analyses from the\n               core CIF dictionary for structure refinements using diffraction\n               intensities estimated from a powder diffractogram by\n               pattern-decomposition methods. Also note that many entries in\n               the core _refine_ls_ entries may also be useful (for example\n               _refine_ls_shift/su_*)."]},"pd_proc_ls_background_function":{"_name":["_pd_proc_ls_background_function"],"_category":["pd_proc_ls"],"_type":["char"],"_definition":["              Description of the background treatment mechanism used to\n               fit the data set.\n\n               For refinements where the background is computed as a\n               function that is fitted to minimize the difference between\n               the observed and calculated patterns, it is\n               recommended that in addition to a description of the\n               function (e.g. Chebychev polynomial), the actual equation(s)\n               used are included in TeX, or a programming language such\n               as Fortran or C. Include also the values used for the\n               coefficients used in the background function with their\n               s.u.'s. The background values for each data point\n               computed from the function should be specified in\n               _pd_proc_intensity_bkg_calc.\n\n               If background correction is performed using extrapolation\n               from a set of points at fixed locations, these points\n               should be defined using _pd_proc_intensity_bkg_fix, and\n               _pd_proc_ls_background_function should indicate the\n               extrapolation method (linear extrapolation, spline etc.).\n               _pd_proc_ls_background_function should also indicate how the\n               points were determined (automatically, by visual estimation\n               etc.) and whether the values were refined to improve the\n               agreement. The extrapolated background intensity value for\n               each data point should be specified in\n               _pd_proc_intensity_bkg_calc."]},"pd_proc_ls_peak_cutoff":{"_name":["_pd_proc_ls_peak_cutoff"],"_category":["pd_proc_ls"],"_type":["numb"],"_definition":["              Describes where peak-intensity computation is\n               discontinued as a fraction of the intensity of the\n               peak at maximum. Thus for a value of 0.005, the\n               tails of a diffraction peak are neglected\n               after the intensity has dropped below 0.5% of the\n               diffraction intensity at the maximum."]},"pd_proc_ls_pref_orient_corr":{"_name":["_pd_proc_ls_pref_orient_corr"],"_category":["pd_proc_ls"],"_type":["char"],"_definition":["              Description of the preferred-orientation correction if\n               such a correction is used. Omitting this entry\n               implies that no preferred-orientation correction\n               has been used. If a function form is used, it is\n               recommended that the actual equation in TeX, or a\n               programming language, is used to specify the function as\n               well as a giving a description. Include the value(s) used\n               for the correction with s.u.'s."]},"pd_proc_ls_prof_":{"_name":["_pd_proc_ls_prof_R_factor","_pd_proc_ls_prof_wR_factor","_pd_proc_ls_prof_wR_expected"],"_category":["pd_proc_ls"],"_type":["numb"],"_enumeration_range":["0.0:"],"_definition":["              Rietveld/profile fit R factors.\n\n               Note that the R factor computed for Rietveld refinements\n               using the extracted reflection intensity values (often\n               called the Rietveld or Bragg R factor, R~B~) is not properly\n               a profile R factor. This R factor may be specified using\n               _refine_ls_R_I_factor. (Some authors report\n               _refine_ls_R_Fsqd_factor or _refine_ls_R_factor_all\n               as the Rietveld or Bragg R factor. While it is appropriate\n               to compute and report any or all of these R factors,\n               the names \"Rietveld or Bragg R factor\" refer strictly to\n               _refine_ls_R_I_factor.)\n\n              _pd_proc_ls_prof_R_factor, often called R~p~, is an\n                unweighted fitness metric for the agreement between the\n                observed and computed diffraction patterns.\n                   R~p~ = sum~i~ | I~obs~(i) - I~calc~(i) |\n                          / sum~i~ ( I~obs~(i) )\n              _pd_proc_ls_prof_wR_factor, often called R~wp~, is a\n                weighted fitness metric for the agreement between the\n                observed and computed diffraction patterns.\n                  R~wp~ = SQRT {\n                           sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ )\n                           / sum~i~ ( w(i) [I~obs~(i)]^2^ ) }\n\n              _pd_proc_ls_prof_wR_expected, sometimes called the\n                theoretical R~wp~ or R~exp~, is a weighted fitness metric for\n                the statistical precision of the data set. For an idealized fit,\n                where all deviations between the observed intensities and\n                those computed from the model are due to statistical\n                fluctuations, the observed R~wp~ should match the expected\n                R factor. In reality, R~wp~ will always be higher than\n                R~exp~.\n                  R~exp~ = SQRT {\n                                 (n - p)  / sum~i~ ( w(i) [I~obs~(i)]^2^ ) }\n\n                Note that in the above equations,\n                   w(i) is the weight for the ith data point (see\n                        _pd_proc_ls_weight).\n                   I~obs~(i) is the observed intensity for the ith data\n                        point, sometimes referred to as y~i~(obs) or\n                        y~oi~. (See _pd_meas_counts_total,\n                        _pd_meas_intensity_total or _pd_proc_intensity_total.)\n                   I~calc~(i) is the computed intensity for the ith data\n                        point with background and other corrections\n                        applied to match the scale of the observed data set,\n                        sometimes referred to as y~i~(calc) or\n                        y~ci~. (See _pd_calc_intensity_total.)\n                   n is the total number of data points (see\n                        _pd_proc_number_of_points) less the number of\n                        data points excluded from the refinement.\n                   p is the total number of refined parameters."]},"pd_proc_ls_profile_function":{"_name":["_pd_proc_ls_profile_function"],"_category":["pd_proc_ls"],"_type":["char"],"_definition":["              Description of the profile function used to\n               fit the data set. If a function form is used, it is\n               recommended that the actual equation in TeX, or a\n               programming language, is used to specify the function as\n               well as giving a description. Include the values used\n               for the profile-function coefficients and their s.u.'s."]},"pd_proc_ls_special_details":{"_name":["_pd_proc_ls_special_details"],"_category":["pd_proc_ls"],"_type":["char"],"_definition":["              Additional characterization information relevant to\n               non-routine steps used for refinement of a structural model\n               that cannot be specified elsewhere."]},"pd_proc_ls_weight":{"_name":["_pd_proc_ls_weight"],"_category":["pd_data"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0:"],"_definition":["              Weight applied to each profile point. These values\n               may be omitted if the weights are 1/u^2^, where\n               u is the s.u. for the _pd_proc_intensity_net values.\n\n               A weight value of zero is used to indicate a data\n               point not used for refinement (see\n               _pd_proc_info_excluded_regions)."]},"pd_calc_[pd]":{"_name":["_pd_calc_[pd]"],"_category":["category_overview"],"_type":["null"],"_definition":["              This section is used for storing a computed diffractogram trace.\n               This may be a simulated powder pattern for a material from a\n               program such as LAZY/PULVERIX or the computed intensities from a\n               Rietveld refinement."]},"pd_calc_intensity_":{"_name":["_pd_calc_intensity_net","_pd_calc_intensity_total"],"_category":["pd_data"],"_type":["numb"],"_list":["yes"],"_enumeration_range":["0.0:"],"_definition":["              Intensity values for a computed diffractogram at\n               each angle setting. Values should be computed at the\n               same locations as the processed diffractogram, and thus\n               the numbers of points will be defined by\n               _pd_proc_number_of_points and point positions may\n               be defined using _pd_proc_2theta_range_ or\n               _pd_proc_2theta_corrected.\n\n               Use _pd_calc_intensity_net if the computed diffractogram\n               does not contain background or normalization corrections\n               and thus is specified on the same scale as the\n               _pd_proc_intensity_net values.\n\n               Use _pd_calc_intensity_total if the computed diffraction\n               pattern includes background or normalization corrections\n               (or both) and thus is specified on the same scale as the\n               observed intensities (_pd_meas_counts_ or _pd_meas_intensity_).\n\n               If an observed pattern is included, _pd_calc_intensity_\n               should be looped with either _pd_proc_intensity_net,\n               _pd_meas_counts_ or _pd_meas_intensity_."]},"pd_calc_method":{"_name":["_pd_calc_method"],"_category":["pd_calc"],"_type":["char"],"_definition":["              A description of the method used for the calculation of\n               the intensities in _pd_calc_intensity_. If the pattern was\n               calculated from crystal structure data, the atom coordinates\n               and other crystallographic information should be included\n               using the core CIF _atom_site_ and _cell_ data items."]},"pd_peak_[pd]":{"_name":["_pd_peak_[pd]"],"_category":["category_overview"],"_type":["null"],"_definition":["              This section contains peak information extracted from the\n               measured or, if present, the processed diffractogram. Each\n               peak in this table will have a unique label (see _pd_peak_id).\n               The reflections and phases associated with each peak will be\n               specified in other sections (see the _pd_refln_ and\n               _pd_phase_ sections).\n\n               Note that peak positions are customarily determined from the\n               processed diffractogram and thus corrections for position\n               and intensity will have been previously applied."]},"pd_peak_2theta_":{"_name":["_pd_peak_2theta_centroid","_pd_peak_2theta_maximum"],"_category":["pd_peak"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_pd_peak_id"],"_units":["deg"],"_units_detail":["degrees"],"_enumeration_range":["0.0:180.0"],"_definition":["              Position of the centroid and maximum of a peak as a\n               2\\q angle in degrees."]},"pd_peak_d_spacing":{"_name":["_pd_peak_d_spacing"],"_category":["pd_peak"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_pd_peak_id"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              Peak position as a d-spacing in angstroms."]},"pd_peak_id":{"_name":["_pd_peak_id"],"_category":["pd_peak"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_uniqueness":["_pd_peak_id"],"_list_link_child":["_pd_refln_peak_id"],"_definition":["              An arbitrary code is assigned to each peak. Used to link with\n               _pd_refln_peak_id so that multiple hkl and/or phase\n               identifications can be assigned to a single peak.\n               Each peak will have a unique code. In cases\n               where two peaks are severely overlapped, it may be\n               desirable to list them as a single peak.\n\n               A peak ID must be included for every peak."]},"pd_peak_intensity":{"_name":["_pd_peak_intensity"],"_category":["pd_peak"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_pd_peak_id"],"_enumeration_range":["0.0:"],"_definition":["              Integrated area for the peak, with the same scaling as\n               the _pd_proc_intensity_ values. It is good practice to\n               include s.u.'s for these values."]},"pd_peak_pk_height":{"_name":["_pd_peak_pk_height"],"_category":["pd_peak"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_pd_peak_id"],"_enumeration_range":["0.0:"],"_definition":["              The maximum intensity of the peak, either extrapolated\n               or the highest observed intensity value. The same\n               scaling is used for the _pd_proc_intensity_ values.\n               It is good practice to include s.u.'s for these values."]},"pd_peak_special_details":{"_name":["_pd_peak_special_details"],"_category":["pd_peak_method"],"_type":["char"],"_definition":["              Detailed description of any non-routine processing steps\n               used for peak determination or other comments\n               related to the peak table that cannot be given elsewhere."]},"pd_peak_wavelength_id":{"_name":["_pd_peak_wavelength_id"],"_category":["pd_peak"],"_type":["char"],"_list":["yes"],"_list_reference":["_pd_peak_id"],"_list_link_parent":["_diffrn_radiation_wavelength_id"],"_definition":["              Code identifying the wavelength appropriate for this peak\n               from the wavelengths in the _diffrn_radiation_ list.\n               (See _diffrn_radiation_wavelength_id.) Most commonly used\n               to distinguish K\\a~1~ peaks from K\\a~2~ or to designate\n               where K\\a~1~ and K\\a~2~ peaks cannot be resolved. For\n               complex peak tables with multiple superimposed peaks,\n               specify wavelengths in the reflection table using\n               _pd_refln_wavelength_id rather than identifying peaks by\n               wavelength."]},"pd_peak_width_2theta":{"_name":["_pd_peak_width_2theta"],"_category":["pd_peak"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_pd_peak_id"],"_enumeration_range":["0.0:180.0"],"_units":["deg"],"_units_detail":["degrees"],"_definition":["              Peak width as full-width at half-maximum expressed as\n               a 2\\q value in degrees."]},"pd_peak_width_d_spacing":{"_name":["_pd_peak_width_d_spacing"],"_category":["pd_peak"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_pd_peak_id"],"_enumeration_range":["0.0:"],"_units":["A"],"_units_detail":["angstroms"],"_definition":["              Peak width as full-width at half-maximum expressed as\n               a d-spacing in angstroms."]},"pd_phase_[pd]":{"_name":["_pd_phase_[pd]"],"_category":["category_overview"],"_type":["null"],"_definition":["              This section contains a description of the crystalline phases\n               contributing to the powder diffraction data set. Note that if\n               multiple-phase Rietveld or other structural analysis is\n               performed, the structural results will be placed in different\n               data blocks, using CIF entries from the core CIF dictionary.\n\n               The _pd_phase_block_id entry points to the CIF block with\n               structural parameters for each crystalline phase. The\n               _pd_phase_id serves to link to _pd_refln_phase_id, which is\n               used to label peaks by phase."]},"pd_phase_block_id":{"_name":["_pd_phase_block_id"],"_category":["pd_phase"],"_type":["char"],"_list":["yes"],"_list_reference":["_pd_phase_id"],"_definition":["              A block ID code identifying the phase contributing to\n               the diffraction peak. The data block containing the\n               crystallographic information for this phase will be\n               identified with a _pd_block_id code matching the\n               code in _pd_phase_block_id."]},"pd_phase_id":{"_name":["_pd_phase_id"],"_category":["pd_phase"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_pd_refln_phase_id"],"_list_uniqueness":["_pd_phase_id"],"_definition":["              A code for each crystal phase used to link with\n               _pd_refln_phase_id."]},"pd_phase_mass_%":{"_name":["_pd_phase_mass_%"],"_category":["pd_phase"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_pd_phase_id"],"_enumeration_range":["0.0:100.0"],"_definition":["              Per cent composition of the specified crystal phase\n               expressed as the total mass of the component\n               with respect to the total mass of the specimen."]},"pd_phase_name":{"_name":["_pd_phase_name"],"_category":["pd_phase"],"_type":["char"],"_list":["both"],"_list_reference":["_pd_phase_id"],"_definition":["              The name of the crystal phase identified by _pd_phase_id.\n               It may be designated as unknown or by a structure type etc."]},"pd_refln_[pd]":{"_name":["_pd_refln_[pd]"],"_category":["category_overview"],"_type":["null"],"_definition":["              This section provides a mechanism to identify each peak in the\n               peak-table section (_pd_peak_) with the phase(s) (_pd_phase_id)\n               and the reflection indices (_refln_index_) associated with the\n               peak.  There are no restrictions on the number of phases or\n               reflections associated with an observed peak. Reflections may\n               also be included that are not observed; use '.' for the\n               _pd_refln_peak_id."]},"pd_refln_peak_id":{"_name":["_pd_refln_peak_id"],"_category":["refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_refln_index_h","_refln_index_k","_refln_index_l"],"_list_link_parent":["_pd_peak_id"],"_definition":["              Code which identifies the powder diffraction peak that\n               contains the current reflection. This code must match a\n               _pd_peak_id code."]},"pd_refln_phase_id":{"_name":["_pd_refln_phase_id"],"_category":["refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_refln_index_h","_refln_index_k","_refln_index_l"],"_list_link_parent":["_pd_phase_id"],"_definition":["              Code which identifies the crystal phase associated with this\n               reflection. This code must match a _pd_phase_id code."]},"pd_refln_wavelength_id":{"_name":["_pd_refln_wavelength_id"],"_category":["refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_refln_index_h","_refln_index_k","_refln_index_l"],"_list_link_parent":["_diffrn_radiation_wavelength_id"],"_definition":["              Code which identifies the wavelength associated with the\n               reflection and the peak pointed to by _pd_refln_peak_id.\n               This code must match a _diffrn_radiation_wavelength_id code."]},"pd_prep_[pd]":{"_name":["_pd_prep_[pd]"],"_category":["category_overview"],"_type":["null"],"_definition":["              This section contains descriptive information about how the\n               sample was prepared."]},"pd_prep_conditions":{"_name":["_pd_prep_conditions"],"_category":["pd_prep"],"_type":["char"],"_definition":["              A description of how the material was prepared\n               (reaction conditions etc.)"]},"pd_prep_cool_rate":{"_name":["_pd_prep_cool_rate"],"_category":["pd_prep"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["Kmin^-1^"],"_units_detail":["kelvins/minute"],"_definition":["              Cooling rate in kelvins per minute for samples prepared\n               at high temperatures. If the cooling rate is not linear\n               or is unknown (e.g. quenched samples), it should be\n               described in _pd_prep_conditions instead."]},"pd_prep_pressure":{"_name":["_pd_prep_pressure"],"_category":["pd_prep"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["kPa"],"_units_detail":["kilopascals"],"_definition":["              Preparation pressure of the sample in kilopascals. This\n               is particularly important for materials which are metastable\n               at the measurement pressure, _diffrn_ambient_pressure."]},"pd_prep_temperature":{"_name":["_pd_prep_temperature"],"_category":["pd_prep"],"_type":["numb"],"_type_conditions":["esd"],"_enumeration_range":["0.0:"],"_units":["K"],"_units_detail":["kelvin"],"_definition":["              Preparation temperature of the sample in kelvins. This is\n               particularly important for materials which are metastable\n               at the measurement temperature, _diffrn_ambient_temperature."]},"pd_char_[pd]":{"_name":["_pd_char_[pd]"],"_category":["category_overview"],"_type":["null"],"_definition":["   This section contains experimental (non-diffraction) information\n    relevant to the chemical and physical nature of the material."]},"pd_char_atten_coef_mu_":{"_name":["_pd_char_atten_coef_mu_obs","_pd_char_atten_coef_mu_calc"],"_category":["pd_char"],"_type":["numb"],"_enumeration_range":["0.0:"],"_units":["mm^-1^"],"_units_detail":["reciprocal millimetres"],"_definition":["              The observed and calculated linear attenuation coefficient,\n               \\m, in units of inverse millimetres. Note that this quantity\n               is sometimes referred to as the mass absorption coefficient;\n               however, this term accounts for other potentially significant\n               losses of incident radiation, for example incoherent\n               scattering of neutrons.\n\n               The calculated \\m will be obtained from the atomic content of\n               the cell, the average density (allowing for specimen packing)\n               and the radiation wavelength. The observed \\m will be\n               determined by a transmission measurement.\n               Note that _pd_char_atten_coef_mu_calc will differ from\n               _exptl_absorpt_coefficient_mu if the packing density is\n               not unity."]},"pd_char_colour":{"_name":["_pd_char_colour"],"_category":["pd_char"],"_type":["char"],"_example":["dark_green","orange_red","brownish_red","yellow_metallic"],"_definition":["              The colour of the material used for the measurement.\n               To facilitate more standardized use of names, the\n               following guidelines for colour naming developed by\n               Peter Bayliss for the International Centre for\n               Diffraction Data (ICDD) should be followed. Note that\n               combinations of descriptors are separated by an\n               underscore.\n\n               Allowed colours are:\n                 colourless, white, black, gray, brown, red, pink,\n                 orange, yellow, green, blue, violet.\n\n               Colours may be modified using prefixes of:\n                 light, dark, whitish, blackish, grayish, brownish,\n                 reddish, pinkish, orangish, yellowish, greenish, bluish.\n\n               Intermediate hues may be indicated with two colours:\n               e.g. blue_green or bluish_green.\n\n               For metallic materials, the term metallic may be added:\n               e.g. reddish_orange_metallic for copper.\n\n               The ICDD standard allows commas to be used for minerals\n               that occur with ranges of colours; however this usage is\n               not appropriate for the description of a single sample."]},"pd_char_particle_morphology":{"_name":["_pd_char_particle_morphology"],"_category":["pd_char"],"_type":["char"],"_definition":["              A description of the sample morphology and estimates for\n               particle sizes (before grinding/sieving, if noted by\n               _pd_spec_preparation). Include the method used for\n               these estimates (SEM, visual estimate etc.)."]},"pd_char_special_details":{"_name":["_pd_char_special_details"],"_category":["pd_char"],"_type":["char"],"_definition":["              Additional characterization information relevant to the sample\n               or documentation of non-routine processing steps used\n               for characterization."]},"pd_data_[pd]":{"_name":["_pd_data_[pd]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n      _pd_data_point_id\n      _pd_meas_intensity_total\n      _pd_proc_ls_weight\n      _pd_proc_intensity_bkg_calc\n      _pd_calc_intensity_total\n    1    240(15)       0.00417     214.5   214.5\n    2    219(15)       0.00457     214.3   214.2\n    3    206(14)       0.00485     214.0   214.0\n    4    212(15)       0.00472     213.8   213.7\n    5    190(14)       0.00526     213.5   213.5\n    6    203(14)       0.00493     213.2   213.2\n     # - - - - data truncated for brevity - - - -","\n     loop_\n      _pd_meas_point_id\n      _pd_meas_intensity_total\n    1  240(15) 2  219(15) 3  206(14) 4  212(15) 5  190(14) 6  203(14)\n\n     loop_\n      _pd_proc_point_id\n      _pd_proc_ls_weight\n      _pd_proc_intensity_bkg_calc\n    1  0.00417  214.5      2  0.00457  214.3\n    3  0.00485  214.0      4  0.00472  213.8\n    5  0.00526  213.5      6  0.00493  213.2\n\n     loop_\n      _pd_calc_point_id\n      _pd_calc_intensity_total\n    1   214.5 2   214.2 3   214.0 4   213.7 5   213.5 6   213.2\n","\n   loop_\n     _pd_meas_point_id\n     _pd_meas_2theta_scan\n     _pd_meas_intensity_total\n            1  21.0   24\n            2  21.2   32\n            3  21.4   67\n            4  21.6   98\n\n   loop_\n     _pd_calc_point_id\n     _pd_proc_2theta_corrected\n     _pd_calc_intensity_total\n            1   21.0  26\n            1a  21.3  56\n            4   21.6  76\n            4a  21.9  90\n"],"_example_detail":["   Example 1 - data set collected for a two-phase sample (Al~2~O~3~/Si)\n                by B. H. Toby, '1997-01-29T16:37|POWSET_01|B.Toby|..NIST-D5000'.","   Example 2 - the data of Example 1 split into three separate tables.","   Example 3 - hypothetical example where the measured and calculated\n                points are not in one-to-one correspondence."],"_definition":["              The PD_DATA category contains raw, processed and calculated\n               data points in a diffraction data set. In many cases, it is\n               convenient to tabulate calculated values against the\n               raw and processed measurements, and so the various\n               _pd_meas_, _pd_proc_ and _pd_calc_ data items belonging\n               to this category may be looped together. In some instances,\n               however, it makes more sense to maintain separate tables of\n               the data contributing to the measured and processed\n               diffractograms (for example, a profile may be calculated\n               at 2theta values different from those of the measured\n               data points). To facilitate the identification of equivalent\n               points in these separate tables, separate identifiers are\n               defined."]},"pd_calc_point_id":{"_name":["_pd_calc_point_id"],"_category":["pd_data"],"_type":["char"],"_related_item":["_pd_data_point_id"],"_related_function":["alternate"],"_definition":["              Arbitrary label identifying a calculated data point. Used to\n               identify a specific entry in a list of values forming the\n               calculated diffractogram. The role of this identifier may\n               be adopted by _pd_data_point_id if measured, processed and\n               calculated intensity values are combined in a single list."]},"pd_data_point_id":{"_name":["_pd_data_point_id"],"_category":["pd_data"],"_type":["char"],"_definition":["              Arbitrary label identifying an entry in the table of\n               diffractogram intensity values."]},"pd_meas_point_id":{"_name":["_pd_meas_point_id"],"_category":["pd_data"],"_type":["char"],"_related_item":["_pd_data_point_id"],"_related_function":["alternate"],"_definition":["              Arbitrary label identifying a measured data point. Used to\n               identify a specific entry in a list of measured intensities.\n               The role of this identifier may be adopted by\n               _pd_data_point_id if measured, processed and calculated\n               intensity values are combined in a single list."]},"pd_proc_point_id":{"_name":["_pd_proc_point_id"],"_category":["pd_data"],"_type":["char"],"_related_item":["_pd_data_point_id","_pd_meas_point_id"],"_related_function":["alternate","alternate"],"_definition":["              Arbitrary label identifying a processed data point. Used to\n               identify a specific entry in a list of processed intensities.\n               The role of this identifier may be adopted by\n               _pd_data_point_id if measured, processed and calculated\n               intensity values are combined in a single list, or by\n               _pd_meas_point_id if measured and processed lists are\n               combined."]}}},"cif_register.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"on_this_dictionary":{"_dictionary_name":["cif_register.dic"],"_dictionary_version":["1.0"],"_dictionary_update":["2005-06-24"],"_dictionary_history":["\n   2005-06-24  First version formalises the data items in the\n               register of CIF dictionaries located at\n               ftp://ftp.iucr.org/pub/cifdics/cifdic.register\n               (Brian McMahon)"]},"cifdic_dictionary_[]":{"_name":["_cifdic_dictionary_[]"],"_category":["category_overview"],"_type":["null"],"_example":["\n    loop_\n      _cifdic_dictionary.name\n      _cifdic_dictionary.version\n      _cifdic_dictionary.DDL_compliance\n      _cifdic_dictionary.reserved_prefix\n      _cifdic_dictionary.date\n      _cifdic_dictionary.URL\n      _cifdic_dictionary.description\n        cif_core.dic    .    1.4   .    .\n          ftp://ftp.iucr.org/pub/cifdics/cif_core.dic\n          'Core CIF Dictionary'\n        cif_core.dic   1.0   1.4   .    .\n          ftp://ftp.iucr.org/pub/cifdics/cifdic.C91\n          'Original Core CIF Dictionary'\n        cif_core.dic  2.0.1  1.4   .    .\n          ftp://ftp.iucr.org/pub/cifdics/cif_core_2.0.1.dic\n          'Core CIF Dictionary'\n        cif_core.dic  2.1    1.4   .    .\n          ftp://ftp.iucr.org/pub/cifdics/cif_core_2.1.dic\n          'Core CIF Dictionary'\n        cif_core.dic  2.2    1.4   .    .\n          ftp://ftp.iucr.org/pub/cifdics/cif_core_2.2.dic\n          'Core CIF Dictionary'\n        cif_core.dic  2.3    1.4   .    .\n          ftp://ftp.iucr.org/pub/cifdics/cif_core_2.3.dic\n          'Core CIF Dictionary'"],"_example_detail":["    Example 1 - extract from the IUCr CIF dictionary register identifying\n                 several revisions of the core CIF dictionary."],"_definition":["              The single category CIFDIC_DICTIONARY contains all the\n               attributes required to identify and locate an individual\n               public CIF dictionary file. Although the primary version\n               of this dictionary is maintained as a DDL1 dictionary,\n               the data names have an embedded period character after the\n               category prefix to allow strict isomorphism with a DDL2\n               equivalent."]},"cifdic_dictionary.date":{"_name":["_cifdic_dictionary.date"],"_category":["cifdic_dictionary"],"_type":["char"],"_list":["yes"],"_definition":["              The version string of the CIF dictionary definition language\n               (DDL) used to record data item attributes in the dictionary."]},"cifdic_dictionary.ddl_compliance":{"_name":["_cifdic_dictionary.DDL_compliance"],"_category":["cifdic_dictionary"],"_type":["char"],"_list":["yes"],"_definition":["              The date on which the version of the dictionary identified\n               by _cifdic_dictionary.version was released, in the format\n               yyyy-mm-dd. The special CIF value '.' is used in an entry\n               referring to the current version."]},"cifdic_dictionary.description":{"_name":["_cifdic_dictionary.description"],"_category":["cifdic_dictionary"],"_type":["char"],"_list":["yes"],"_definition":["              A succinct textual description of the dictionary."]},"cifdic_dictionary.name":{"_name":["_cifdic_dictionary.name"],"_category":["cifdic_dictionary"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              The string used as an identifying label within the dictionary\n               file (as data item _dictionary_name for DDL1 dictionaries\n               or _dictionary.title for DDL2 dictionaries)."]},"cifdic_dictionary.reserved_prefix":{"_name":["_cifdic_dictionary.reserved_prefix"],"_category":["cifdic_dictionary"],"_type":["char"],"_list":["yes"],"_definition":["              A prefix reserved for use within a dictionary not maintained\n               directly by COMCIFS. The value of this data item must match\n               an entry in the register of reserved prefixes maintained by\n               COMCIFS (http://www.iucr.org/iucr-top/cif/spec/reserved.html).\n               The special CIF value '.' ('inapplicable') is used in the\n               case of COMCIFS-maintained dictionaries."]},"cifdic_dictionary.url":{"_name":["_cifdic_dictionary.URL"],"_category":["cifdic_dictionary"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              The uniform resource locator (URL) at which the dictionary\n               may be found on the web."]},"cifdic_dictionary.version":{"_name":["_cifdic_dictionary.version"],"_category":["cifdic_dictionary"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              The string used as a version identifier within the dictionary\n               file (as data item _dictionary_version for DDL1 dictionaries\n               or _dictionary.version for DDL2 dictionaries). This may be\n               any legitimate string, but COMCIFS practice recommends a\n               version identifier of the form n.m.l..., where n, m, l, ...\n               are integers referring to progressively less significant\n               revision levels. The special CIF value '.' is used to indicate\n               the current version."]}}},"cif_rho.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"on_this_dictionary":{"_dictionary_name":["cif_rho.dic"],"_dictionary_version":["1.0.1"],"_dictionary_update":["2005-06-14"],"_dictionary_history":["\n 1999-07-07   Created as rhoCIF dictionary by P.R. Mallinson.\n\n 2000-10-13   Simplified CIF structure into two loops,\n              corresponding to newly-defined categories atom_rho\n              and atom_local. Introduced reference to multipole\n              formalism, more rigorous definition of local axis\n              systems, and rationalised definition of dummy atoms.\n              Clarified example of use of dummy atom.\n\n 2000-10-16   Additions and changes made by I.D.Brown to bring the\n              dictionary into better conformance with the other CIF\n              dictionaries.  Category definitions added.  Category\n              names changed to atom_local_axes and atom_rho_multipole.\n              Items ordered alphabetically.\n\n 2000-10-18   Removed ambiguities in description of _ATOM_LOCAL_AXES.\n              Individual items in this category defined separately.\n              Definition of core population Pc added. Substituted\n              new example, with literature reference.\n\n 2000-10-20   Version 0.5.  I.D.Brown.  Corrected datanames and some\n              spelling. added the equation for the electron density\n              to the definition.\n\n 2000-10-23   Further clarification of _ATOM_LOCAL_AXES definition.\n\n 2002-03-04   Version 0.61. I.D.Brown. Addition of parent links and\n              enumeration lists.\n\n 2002-10-18   Version 0.62. I.D.Brown. Further additions to the\n              atom_rho_multipole category based on input from\n              Paul Mallinson. Tightening up of definitions.\n              _atom_local_axes_label changed to\n              _atom_local_axes_atom_label to conform to CIF style.\n\n 2002-10-31   Version 0.63. P.R. Mallinson and I.D. Brown. Amended\n              descriptions of rho_core(r) and rho_valence(kr) in\n              definitions which refer to them.\n\n 2002-11-20   Version 0.64. P.R. Mallinson and I.D. Brown. Changed\n              names _atom_rho_multipole_scat_*_source to\n              _atom_rho_multipole_*_source.\n\n 2003-06-04   Version 0.65. P.R. Mallinson. Changed kappa',\n              kappa\" nomenclature to kappa, kappa'.\n\n 2003-06-14   Version 0.66. B. McMahon. Fixed a few typos; added a\n              _definition for _atom_site_label explaining its extension\n              to the core definition; added _definition to the category\n              overviews; tidied up layout and other stylistic edits.\n\n 2003-07-02   Version 0.67. P.R. Mallinson. Expanded category overview\n              definitions and _atom_rho_multipole_*_source definitions.\n              Specified summation ranges in expressions used in\n              _atom_rho_multipole_* definitions.\n\n 2003-07-11   Version 0.68. B. McMahon. Implemented Paul's fix for index\n              ranges -l <= m <= l, and moved the example in the *_source\n              items as suggested by IDB.\n\n 2003-08-19   Version 0.69. I.D.Brown.  Made minor corrections suggested\n              during final COMCIFS approval which was received on this date.\n\n 2003-08-19   Release version 1.0. IUCr.\n\n 2005-01-20 NJ Ashcroft: minor corrections to hyphenation, spelling and\n               punctuation.\n\n 2005-06-14 NJ Ashcroft: category overview added for ATOM_SITE\n            category.\n"]},"atom_site_[rho]":{"_name":["_atom_site_[rho]"],"_category":["category_overview"],"_type":["null"],"_definition":["              Data items in the ATOM_SITE category record details about\n               the atom sites in a crystal structure, such as the positional\n               coordinates, atomic displacement parameters, magnetic moments\n               and directions."]},"atom_site_label_rho":{"_name":["_atom_site_label"],"_category":["atom_site"],"_list_link_child":["_atom_local_axes_atom0","_atom_local_axes_atom1","_atom_local_axes_atom2","_atom_local_axes_atom_label","_atom_rho_multipole_atom_label"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["              The _atom_site_label is a unique identifier for a particular\n               site in the crystal, and is fully defined in the core CIF\n               dictionary. The child data names itemized here are in\n               addition to those in the core dictionary."]},"atom_local_axes_[rho]":{"_name":["_atom_local_axes_[rho]"],"_category":["category_overview"],"_type":["null"],"_example_detail":["   Example 1 - This example shows how the local axes can be defined\n                around each atom in terms of vectors between neighbouring\n                atoms.  If necessary, dummy atoms can be introduced into\n                the atom_site list for this purpose."],"_example":["\n    loop_\n    _atom_local_axes_atom_label\n    _atom_local_axes_atom0\n    _atom_local_axes_ax1\n    _atom_local_axes_atom1\n    _atom_local_axes_atom2\n    _atom_local_axes_ax2\n        Ni2+(1)  DUM0      Z    Ni2+(1)  N(1)      X\n\n    loop_\n    _atom_site_label\n    _atom_site_fract_x\n    _atom_site_fract_y\n    _atom_site_fract_z\n    _atom_site_occupancy\n        DUM0     0.80000     0.80000     0.80000    0.0"],"_definition":["              This category allows the definition of local axes around each\n               atom in terms of vectors between neighbouring atoms.\n               High-resolution X-ray diffraction methods enable the\n               determination of the electron density distribution in crystal\n               lattices and molecules, which in turn allows for a\n               characterization of chemical interactions (Coppens, 1997;\n               Koritsanszky & Coppens, 2001). This is accomplished by the\n               construction of a mathematical model of the charge density\n               in a crystal and then by fitting the parameters of such a\n               model to the experimental pattern of diffracted X-rays. The\n               model on which this dictionary is based is the so-called\n               multipole formalism proposed by Hansen & Coppens (1978). In\n               this model, the electron density in a crystal is described\n               by a sum of aspherical \"pseudoatoms\" where the pseudoatom\n               density has the form defined in the _atom_rho_multipole_* items.\n               Each pseudoatom density consists of terms representing the\n               core density, the spherical part of the valence density and\n               the deviation of the valence density from sphericity. The\n               continuous electron density in the crystal is then modelled\n               as a sum of atom-centred charge distributions. Once the\n               experimental electron density has been established, the\n               \"atoms in molecules\" theory of Bader (1990) provides tools for\n               the interpretation of the density distribution in terms of its\n               topological properties.\n\n               Ref:  Bader, R. F. W. (1990). Atoms in molecules: a quantum\n                       theory. Oxford University Press.\n                     Coppens, P. (1997). X-ray charge densities and chemical\n                       bonding. Oxford University Press.\n                     Hansen, N. K. & Coppens, P.  (1978). Acta Cryst. A34,\n                       909-921.\n                     Koritsanszky, T. S. & Coppens, P. (2001). Chem. Rev. 101,\n                       1583-1621."]},"atom_local_axes_atom_label":{"_name":["_atom_local_axes_atom_label"],"_category":["atom_local_axes"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_atom_site_label"],"_list_mandatory":["yes"],"_definition":["              This item is used to identify an atom for which a local axis\n               system is to be defined.  Its value must be identical to one\n               of the values given in the _atom_site_label list."]},"atom_local_axes_atom0":{"_name":["_atom_local_axes_atom0"],"_category":["atom_local_axes"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_atom_site_label"],"_list_reference":["_atom_local_axes_atom_label"],"_definition":["              Specifies 'atom0' in the definition of a local axis frame.\n               The definition employs three atom-site labels, 'atom0', 'atom1'\n               and 'atom2', and two axis labels, 'ax1' and 'ax2', having values\n               '+/-X', '+/-Y' or '+/-Z'. For the atom defined by\n               '_atom_local_axes_atom_label', whose nuclear position is taken\n               as the origin, local axis 'ax1' is the vector from the origin to\n               atom0, axis 'ax2' is perpendicular to 'ax1' and lies in the\n               plane of 'ax1' and a vector\n               passing through the origin parallel to the vector atom1 -> atom2\n               (its positive direction making an acute angle with the vector\n               parallel to atom1 -> atom2), and a right-handed orthonormal\n               vector triplet is formed from the vector product of these two\n               vectors. In most cases, atom1 will be the same as the atom\n               specified by _atom_local_axes_atom_label. One or more 'dummy'\n               atoms (with arbitrary labels) may be used in the vector\n               definitions, specified with zero occupancy in the _atom_site_\n               description.  The values of *_atom0, *_atom1 and *_atom2 must\n               be identical to values given in the _atom_site_label list."]},"atom_local_axes_atom1":{"_name":["_atom_local_axes_atom1"],"_category":["atom_local_axes"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_atom_site_label"],"_list_reference":["_atom_local_axes_atom_label"],"_definition":["              Specifies 'atom1' in the definition of a local axis frame.\n               The definition employs three atom-site labels, 'atom0', 'atom1'\n               and 'atom2', and two axis labels, 'ax1' and 'ax2', having values\n               '+/-X', '+/-Y' or '+/-Z'. For the atom defined by\n               '_atom_local_axes_atom_label', whose nuclear position is taken\n               as the origin, local axis 'ax1' is the vector from the origin to\n               atom0, axis 'ax2' is perpendicular to 'ax1' and lies in the\n               plane of 'ax1' and a vector\n               passing through the origin parallel to the vector\n               atom1 -> atom2 (its positive direction making an acute angle\n               with the vector parallel to atom1 -> atom2), and a right-handed\n               orthonormal vector triplet is formed from the vector product\n               of these two vectors. In most cases, atom1 will be the same\n               as the atom specified by _atom_local_axes_atom_label. One or\n               more 'dummy' atoms (with arbitrary labels) may be used in the\n               vector definitions, specified with zero occupancy in the\n               _atom_site_ description.  The values of *_atom0, *_atom1 and\n               *_atom2 must be identical to values given in the\n               _atom_site_label list."]},"atom_local_axes_atom2":{"_name":["_atom_local_axes_atom2"],"_category":["atom_local_axes"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_atom_site_label"],"_list_reference":["_atom_local_axes_atom_label"],"_definition":["              Specifies 'atom2' in the definition of a local axis frame.\n               The definition employs three atom-site labels, 'atom0', 'atom1'\n               and 'atom2', and two axis labels, 'ax1' and 'ax2', having values\n               '+/-X', '+/-Y' or '+/-Z'. For the atom defined by\n               '_atom_local_axes_atom_label', whose nuclear position is taken\n               as the origin, local axis 'ax1' is the vector from the origin to\n               atom0, axis 'ax2' is perpendicular to 'ax1' and lies in the\n               plane of 'ax1' and a vector\n               passing through the origin parallel to the vector atom1 -> atom2\n               (its positive direction making an acute angle with the vector\n               parallel to atom1 -> atom2), and a right-handed orthonormal\n               vector triplet is formed from the vector product of these\n               two vectors. In most cases, atom1 will be the same as the\n               atom specified by _atom_local_axes_atom_label. One or more\n               'dummy' atoms (with arbitrary labels) may be used in the\n               vector definitions, specified with zero occupancy in the\n               _atom_site_ description.  The values of *_atom0, *_atom1 and\n               *_atom2 must be identical to values given in the\n               _atom_site_label list.\n"]},"atom_local_axes_ax1":{"_name":["_atom_local_axes_ax1"],"_category":["atom_local_axes"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_local_axes_atom_label"],"_enumeration":["x","X","y","Y","z","Z","+x","+X","+y","+Y","+z","+Z","-x","-X","-y","-Y","-z","-Z"],"_definition":["              Specifies 'ax1' in the definition of a local axis frame.\n               The definition employs three atom-site labels, 'atom0', 'atom1'\n               and 'atom2', and two axis labels, 'ax1' and 'ax2', having values\n               '+/-X', '+/-Y' or '+/-Z'. For the atom defined by\n               '_atom_local_axes_atom_label', whose nuclear position is taken\n               as the origin, local axis 'ax1' is the vector from the origin to\n               atom0, axis 'ax2' is perpendicular to 'ax1' and lies in the\n               plane of 'ax1' and a vector\n               passing through the origin parallel to the vector atom1 -> atom2\n               (its positive direction making an acute angle with the vector\n               parallel to atom1 -> atom2), and a right-handed orthonormal\n               vector triplet is formed from the vector product of these two\n               vectors. In most cases, atom1 will be the same as the atom\n               specified by _atom_local_axes_atom_label. One or more 'dummy'\n               atoms (with arbitrary labels) may be used in the vector\n               definitions, specified with zero occupancy in the _atom_site_\n               description.  The values of *_atom0, *_atom1 and *_atom2 must\n               be identical to values given in the _atom_site_label list."]},"atom_local_axes_ax2":{"_name":["_atom_local_axes_ax2"],"_category":["atom_local_axes"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_local_axes_atom_label"],"_enumeration":["x","X","y","Y","z","Z","+x","+X","+y","+Y","+z","+Z","-x","-X","-y","-Y","-z","-Z"],"_definition":["              Specifies 'ax2' in the definition of a local axis frame.\n               The definition employs three atom-site labels, 'atom0', 'atom1'\n               and 'atom2', and two axis labels, 'ax1' and 'ax2', having values\n               '+/-X', '+/-Y' or '+/-Z'. For the atom defined by\n               '_atom_local_axes_atom_label', whose nuclear position is taken\n               as the origin, local axis 'ax1' is the vector from the origin to\n               atom0, axis 'ax2' is perpendicular to 'ax1' and lies in the\n               plane of 'ax1' and a vector\n               passing through the origin parallel to the vector atom1 -> atom2\n               (its positive direction making an acute angle with the vector\n               parallel to atom1 -> atom2), and a right-handed orthonormal\n               vector triplet is formed from the vector product of these two\n               vectors. In most cases, atom1 will be the same as the atom\n               specified by _atom_local_axes_atom_label. One or more 'dummy'\n               atoms (with arbitrary labels) may be used in the vector\n               definitions, specified with zero occupancy in the _atom_site_\n               description.  The values of *_atom0, *_atom1 and *_atom2 must\n               be identical to values given in the _atom_site_label list."]},"atom_rho_multipole_[rho]":{"_name":["_atom_rho_multipole_[rho]"],"_category":["category_overview"],"_type":["null"],"_example_detail":[" Example 1 - Multipole coefficients for the nickel ion in\n              [Ni(H3L)][NO3][PF6], [H3L =\n              N,N',N''-tris(2-hydroxy-3-methylbutyl)-1,4,7-triazacyclononane]\n              [G.T. Smith et al. (1997). J. Am. Chem. Soc. 119, 5028-5034]."],"_example":["\n    loop_\n    _atom_rho_multipole_atom_label\n    _atom_rho_multipole_coeff_Pv\n    _atom_rho_multipole_coeff_P00\n    _atom_rho_multipole_coeff_P11\n    _atom_rho_multipole_coeff_P1-1\n    _atom_rho_multipole_coeff_P10\n    _atom_rho_multipole_coeff_P20\n    _atom_rho_multipole_coeff_P21\n    _atom_rho_multipole_coeff_P2-1\n    _atom_rho_multipole_coeff_P22\n    _atom_rho_multipole_coeff_P2-2\n    _atom_rho_multipole_coeff_P30\n    _atom_rho_multipole_coeff_P31\n    _atom_rho_multipole_coeff_P3-1\n    _atom_rho_multipole_coeff_P32\n    _atom_rho_multipole_coeff_P3-2\n    _atom_rho_multipole_coeff_P33\n    _atom_rho_multipole_coeff_P3-3\n    _atom_rho_multipole_coeff_P40\n    _atom_rho_multipole_coeff_P41\n    _atom_rho_multipole_coeff_P4-1\n    _atom_rho_multipole_coeff_P42\n    _atom_rho_multipole_coeff_P4-2\n    _atom_rho_multipole_coeff_P43\n    _atom_rho_multipole_coeff_P4-3\n    _atom_rho_multipole_coeff_P44\n    _atom_rho_multipole_coeff_P4-4\n    _atom_rho_multipole_kappa\n    _atom_rho_multipole_kappa_prime0\n    _atom_rho_multipole_kappa_prime1\n    _atom_rho_multipole_kappa_prime2\n    _atom_rho_multipole_kappa_prime3\n    _atom_rho_multipole_kappa_prime4\n    Ni2+(1)  2.38(4)  0.32(4)  0.00  0.00 -0.02(1)\n             0.00(2)  0.00     0.00  0.00  0.00\n            -0.08(1)  0.00     0.00  0.00  0.00      0.06(1)  -0.04(1)\n             0.05(1)  0.00     0.00  0.00  0.00     -0.20(1)   0.08(1)\n             0.00     0.00\n             1.04(1)  0.44(1)  0.44  1.15(4)   0.44  1.15"],"_definition":["              This category contains information about the multipole\n               coefficients used to describe the electron density.\n               High-resolution X-ray diffraction methods enable the\n               determination of the electron density distribution in\n               crystal lattices and molecules, which in turn allows for a\n               characterization of chemical interactions (Coppens, 1997;\n               Koritsanszky & Coppens, 2001). This is accomplished by\n               the construction of a mathematical model of the charge\n               density in a crystal and then by fitting the parameters of\n               such a model to the experimental pattern of diffracted\n               X-rays. The model on which this dictionary is based\n               is the so-called multipole formalism proposed by Hansen\n               & Coppens (1978). In this model, the electron density in\n               a crystal is described by a sum of aspherical \"pseudoatoms\"\n               where the pseudoatom density has the form defined in the\n               _atom_rho_multipole_* items. Each pseudoatom density\n               consists of terms representing the core density, the spherical\n               part of the valence density and the deviation of the valence\n               density from sphericity. The continuous electron density in the\n               crystal is then modelled as a sum of atom-centred charge\n               distributions. Once the experimental electron density has been\n               established, the \"atoms in molecules\" theory of Bader (1990)\n               provides tools for the interpretation of the density\n               distribution in terms of its topological properties.\n\n\n               Ref:  Bader, R. F. W. (1990). Atoms in molecules: a quantum\n                       theory. Oxford University Press.\n                     Coppens, P. (1997). X-ray charge densities and chemical\n                       bonding. Oxford University Press.\n                     Hansen, N. K. & Coppens, P.  (1978). Acta Cryst. A34,\n                       909-921.\n                     Koritsanszky, T. S. & Coppens, P. (2001). Chem. Rev. 101,\n                       1583-1621."]},"atom_rho_multipole_atom_label":{"_name":["_atom_rho_multipole_atom_label"],"_category":["atom_rho_multipole"],"_type":["char"],"_list":["yes"],"_list_link_parent":["_atom_site_label"],"_list_mandatory":["yes"],"_definition":["              This item is used to identify the atom whose electron density is\n               described with an atom in the ATOM_SITE category. Its value\n               must be identical to one of the values in the _atom_site_label\n               list."]},"atom_rho_multipole_coeff_":{"_name":["_atom_rho_multipole_coeff_Pc","_atom_rho_multipole_coeff_Pv","_atom_rho_multipole_coeff_P00","_atom_rho_multipole_coeff_P10","_atom_rho_multipole_coeff_P11","_atom_rho_multipole_coeff_P1-1","_atom_rho_multipole_coeff_P20","_atom_rho_multipole_coeff_P21","_atom_rho_multipole_coeff_P2-1","_atom_rho_multipole_coeff_P22","_atom_rho_multipole_coeff_P2-2","_atom_rho_multipole_coeff_P30","_atom_rho_multipole_coeff_P31","_atom_rho_multipole_coeff_P3-1","_atom_rho_multipole_coeff_P32","_atom_rho_multipole_coeff_P3-2","_atom_rho_multipole_coeff_P33","_atom_rho_multipole_coeff_P3-3","_atom_rho_multipole_coeff_P40","_atom_rho_multipole_coeff_P41","_atom_rho_multipole_coeff_P4-1","_atom_rho_multipole_coeff_P42","_atom_rho_multipole_coeff_P4-2","_atom_rho_multipole_coeff_P43","_atom_rho_multipole_coeff_P4-3","_atom_rho_multipole_coeff_P44","_atom_rho_multipole_coeff_P4-4"],"_category":["atom_rho_multipole"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_rho_multipole_atom_label"],"_definition":["              Specifies the multipole population coefficients P(l,m) for\n               the atom identified in _atom_rho_multipole_atom_label.  The\n               multipoles are defined with respect to the local axes specified\n               in the ATOM_LOCAL_AXES category.  The coefficients refer to the\n               multipole formalism described by Hansen & Coppens [1978,\n               equation (2)] which gives the electron density at position\n               vector r with respect to an atomic nucleus as\n\n               rho(r) = Pc*rho_core(r) + Pv*k^3^*rho_valence(kappa*r)\n                       + sum{kappa'(l)^3^*R(kappa'(l),l,r)}\n                         *sum{P(l,m)*d(l,m,theta,phi)}\n               where:\n                 Pc     = _atom_rho_multipole_coeff_Pc\n                 Pv     = _atom_rho_multipole_coeff_Pv\n                 P(0,0) = _atom_rho_multipole_coeff_P00\n                 Pc + Pv + P(0,0) = Z (the atomic number) for a neutral atom\n\n                 kappa     = _atom_rho_multipole_kappa,\n                 kappa'(l) = _atom_rho_multipole_kappa_prime[l],\n\n                 d(l,m,theta,phi) is the spherical harmonic of order l,m at the\n                 position (theta, phi) with respect to spherical coordinates\n                 centred on the atom.\n\n                 The summations are performed over the index ranges\n                 0 <= l <= lmax, -l <= m <= l, respectively, where lmax is\n                 the highest order of multipole applied.\n\n                 The spherical coordinates are related to the local Cartesian\n                 axes defined in category ATOM_LOCAL_AXES, z is the polar axis\n                 from which the angle theta is measured, and the angle phi is\n                 measured from the x axis in the xy plane with the y axis\n                 having a value of phi = +90 degrees.\n\n                 R(kappa'(l),l,r) is defined in the _atom_rho_multipole_radial_*\n                 items.\n\n                 rho_core(r) and rho_valence(kappa*r) are the spherical core\n                 and valence densities, respectively. They are obtained from\n                 atomic orbital analytic wavefunctions such as those tabulated\n                 by Clementi & Roetti (1974). They are also the Fourier\n                 transforms of the X-ray scattering factors given in\n                 _atom_rho_multipole_scat_core and\n                 _atom_rho_multipole_scat_valence.\n\n               Ref:  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data\n                       Tables, 14, 177-478.\n                     Hansen, N. K. & Coppens, P.  (1978).\n                       Acta Cryst. A34, 909-921."]},"atom_rho_multipole_configuration":{"_name":["_atom_rho_multipole_configuration"],"_category":["atom_rho_multipole"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_rho_multipole_atom_label"],"_definition":["              This item defines the electronic configuration of the atom\n               given in _atom_rho_multipole_atom_label as free text."]},"atom_rho_multipole_core_source":{"_name":["_atom_rho_multipole_core_source"],"_category":["atom_rho_multipole"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_rho_multipole_atom_label"],"_example":["   Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data Tables,\n    14, 177-478."],"_definition":["              This item gives the source of the orbital exponents and\n               expansion coefficients used to obtain the spherical core\n               density of the atom defined in _atom_rho_multipole_atom_label.\n               Alternatively, the core density may be obtained as described\n               in the _atom_rho_multipole_scat_core item.\n\n               Ref:  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data\n                       Tables, 14, 177-478."]},"atom_rho_multipole_kappa_":{"_name":["_atom_rho_multipole_kappa","_atom_rho_multipole_kappa_prime0","_atom_rho_multipole_kappa_prime1","_atom_rho_multipole_kappa_prime2","_atom_rho_multipole_kappa_prime3","_atom_rho_multipole_kappa_prime4"],"_category":["atom_rho_multipole"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_rho_multipole_atom_label"],"_definition":["              Gives the radial function expansion-contraction coefficients\n               (kappa = _atom_rho_multipole_kappa and\n               kappa'(l) = _atom_rho_multipole_kappa_prime[l])\n               for the atom specified in _atom_rho_multipole_atom_label.\n\n               The coefficients refer to the  multipole formalism described by\n               Hansen & Coppens [1978, equation (2)] which gives the electron\n               density at position vector r with respect to an atomic\n               nucleus as:\n\n               rho(r) = Pc*rho_core(r) + Pv*kappa^3^*rho_valence(kappa*r)\n                        + sum{kappa'(l)^3^*R(kappa'(l),l,r)}\n                          *sum{P(l,m)*d(l,m,theta,phi)}\n\n               where:\n                 Pc     = _atom_rho_multipole_coeff_Pc\n                 Pv     = _atom_rho_multipole_coeff_Pv\n                 P(0,0) = _atom_rho_multipole_coeff_P00\n                 Pc + Pv + P(0,0) = Z (the atomic number) for a neutral atom\n                 P(l,m) = _atom_rho_multipole_coeff_P[lm],\n\n                 d(l,m,theta,phi) is the spherical harmonic of order l,m at the\n                 position (theta, phi) with respect to spherical coordinates\n                 centred on the atom. The spherical coordinates are related\n                 to the local Cartesian axes defined in category\n                 ATOM_LOCAL_AXES, z is the polar axis from which the angle\n                 theta is measured, and the angle phi is measured from the\n                 x axis in the xy plane with the y axis having a value of\n                 phi = +90 degrees.\n\n                 R(kappa'(l),l,r) is defined in the _atom_rho_multipole_radial_*\n                 items.\n\n                 rho_core(r) and rho_valence(kappa*r) are the spherical core and\n                 valence densities, respectively. They are obtained from\n                 atomic orbital analytic wavefunctions such as those tabulated\n                 by Clementi & Roetti (1974). They are also the Fourier\n                 transforms of the X-ray scattering factors given in\n                 _atom_rho_multipole_scat_core and\n                 _atom_rho_multipole_scat_valence.\n\n                 The order, l, of kappa' refers to the order of the multipole\n                 function, 0 <= l <= 4.  The values of kappa' are normally\n                 constrained to be equal.\n\n               Ref:  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data\n                       Tables, 14, 177-478.\n                     Hansen, N. K. & Coppens, P.  (1978).\n                       Acta Cryst. A34, 909-921."]},"atom_rho_multipole_radial_function_type":{"_name":["_atom_rho_multipole_radial_function_type"],"_category":["atom_rho_multipole"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_rho_multipole_atom_label"],"_definition":["              Specifies the function R(kappa'(l),l,r) used for the radial\n               dependence of the valence electron density in the multipole\n               formalism described by Hansen & Coppens [1978, equation (2)]\n               which gives the electron density at position vector r with\n               respect to the nucleus of the atom specified in\n               _atom_rho_multipole_atom_label as:\n\n               rho(r) = Pc*rho_core(r) + Pv*k^3^*rho_valence(kappa*r)\n                       + sum{kappa'(l)^3^*R(kappa'(l),l,r)}\n                         *sum{P(l,m)*d(l,m,theta,phi)}\n\n               where:\n                 Pc     = _atom_rho_multipole_coeff_Pc\n                 Pv     = _atom_rho_multipole_coeff_Pv\n                 P(0,0) = _atom_rho_multipole_coeff_P00\n                 Pc + Pv + P(0,0) = Z (the atomic number) for a neutral atom\n\n                 kappa     = _atom_rho_multipole_kappa,\n                 kappa'(l) = _atom_rho_multipole_kappa_prime[l],\n                 P(l,m) = _atom_rho_multipole_coeff_P[lm],\n\n                 d(l,m,theta,phi) is the spherical harmonic of order l,m at the\n                 position (theta, phi) with respect to spherical coordinates\n                 centred on the atom.\n\n                 The summations are performed over the index ranges\n                 0 <= l <= lmax, -l <= m <= l respectively, where lmax is\n                 the highest order of multipole applied.\n\n                 The spherical coordinates are related to the local Cartesian\n                 axes defined in category ATOM_LOCAL_AXES, z is the polar axis\n                 from which the angle theta is measured and the angle phi is\n                 measured from the x axis in the xy plane with the y axis\n                 having a value of phi = +90 degrees.\n\n                 rho_core(r) and rho_valence(kappa*r) are the spherical core and\n                 valence densities, respectively. They are obtained from\n                 atomic orbital analytic wavefunctions such as those tabulated\n                 by Clementi & Roetti (1974). They are also the Fourier\n                 transforms of the X-ray scattering factors given in\n                 _atom_rho_multipole_scat_core and\n                 _atom_rho_multipole_scat_valence.\n\n              This item need not be given if a Slater function is used.  The\n              parameters of the Slater function should be given using the\n              _atom_rho_multipole_radial_slater_* items.\n\n              Ref:  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data\n                       Tables, 14, 177-478.\n                     Hansen, N. K. & Coppens, P.  (1978).\n                       Acta Cryst. A34, 909-921.\n"]},"atom_rho_multipole_radial_slater_":{"_name":["_atom_rho_multipole_radial_slater_n0","_atom_rho_multipole_radial_slater_zeta0","_atom_rho_multipole_radial_slater_n1","_atom_rho_multipole_radial_slater_zeta1","_atom_rho_multipole_radial_slater_n2","_atom_rho_multipole_radial_slater_zeta2","_atom_rho_multipole_radial_slater_n3","_atom_rho_multipole_radial_slater_zeta3","_atom_rho_multipole_radial_slater_n4","_atom_rho_multipole_radial_slater_zeta4"],"_category":["atom_rho_multipole"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_atom_rho_multipole_atom_label"],"_definition":["              These items are used when the radial dependence of the valence\n               electron  density, R(kappa'(l),l,r), of the atom specified in\n               _atom_rho_multipole_atom_label is expressed as a Slater-type\n               function [Hansen & Coppens (1978), equation (3)]:\n\n               R(kappa'(l),l,r) = [{zeta(l)}^{n(l)+3}^/{n(l)+2}!]\n                                   *(kappa'(l)*r)^n(l)^\n                                   *exp(-kappa'(l)*zeta(l)*r)\n\n               where:\n                 kappa'(l)   = _atom_rho_multipole_kappa_prime[l]\n                 n(l)    = _atom_rho_multipole_radial_slater_n[l]\n                 zeta(l) = _atom_rho_multipole_slater_zeta[l]\n\n               R(kappa'(l),l,r) appears in the multipole formalism described by\n               Hansen & Coppens [1978, equation (2)] which gives the\n               electron density at position vector r with respect to an\n               atomic nucleus as:\n\n               rho(r) = Pc*rho_core(r) + Pv*kappa^3^*rho_valence(kappa*r)\n                       + sum{k'(l)^3^*R(kappa'(l),l,r)}\n                         *sum{P(l,m)*d(l,m,theta,phi)}\n\n               where:\n                 Pc     = _atom_rho_multipole_coeff_Pc\n                 Pv     = _atom_rho_multipole_coeff_Pv\n                 P(0,0) = _atom_rho_multipole_coeff_P00\n                 Pc + Pv + P(0,0) = Z (the atomic number) for a neutral atom\n\n                 kappa     = _atom_rho_multipole_kappa,\n                 kappa'(l)  = _atom_rho_multipole_kappa_prime[l],\n                 P(l,m) = _atom_rho_multipole_coeff_P[lm],\n\n                 d(l,m,theta,phi) is the spherical harmonic of order l,m at the\n                 position (theta, phi) with respect to spherical coordinates\n                 centred on the atom.\n\n                 The summations are performed over the index ranges\n                 0 <= l <= lmax, -l <= m <= l respectively, where lmax is\n                 the highest order of multipole applied.\n\n                 The spherical coordinates are related to the local Cartesian\n                 axes defined in category ATOM_LOCAL_AXES, z is the polar axis\n                 from which the angle theta is measured, and the angle phi is\n                 measured from the x axis in the xy plane with the y axis\n                 having a value of phi = +90 degrees.\n\n                 rho_core(r) and rho_valence(kappa*r) are the spherical core and\n                 valence densities, respectively. They are obtained from\n                 atomic orbital analytic wavefunctions such as those tabulated\n                 by Clementi & Roetti (1974). They are also the Fourier\n                 transforms of the X-ray scattering factors given in\n                 _atom_rho_multipole_scat_core and\n                 _atom_rho_multipole_scat_valence.\n\n               Ref:  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data\n                       Tables, 14, 177-478.\n                     Hansen, N. K. & Coppens, P.  (1978).\n                       Acta Cryst. A34, 909-921."]},"atom_rho_multipole_scat_core":{"_name":["_atom_rho_multipole_scat_core"],"_category":["atom_rho_multipole"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_rho_multipole_atom_label"],"_definition":["              This item gives the scattering factor for the core electrons\n               of the atom  specified in _atom_rho_multipole_atom_label as a\n               function of sin(theta)/lambda. The text should contain only a\n               table of two columns, the first giving the value of\n               sin(theta)/lambda, the second giving the X-ray scattering factor\n               at this point in reciprocal space.\n\n               The atomic core scattering factors are used in least-squares\n               fitting of the items in _atom_rho_multipole_coeff_* and\n               _atom_rho_multipole_kappa_* to experimental X-ray structure\n               factors [see for example Coppens (1997)]. This item enables\n               them to be supplied in the form of a numerical table. Normally\n               they originate from atomic orbital analytic wavefunctions\n               such as those tabulated by Clementi & Roetti (1974).\n\n               Ref:  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data\n                       Tables, 14, 177-478.\n                     Coppens, P. (1997). X-ray charge densities and\n                       chemical bonding. Oxford University Press."]},"atom_rho_multipole_scat_valence":{"_name":["_atom_rho_multipole_scat_valence"],"_category":["atom_rho_multipole"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_rho_multipole_atom_label"],"_definition":["              This item gives the scattering factor for the valence electrons\n               of the atom specified in _atom_rho_multipole_atom_label as a\n               function of sin(theta)/lambda. The text should contain only a\n               table of two columns, the first giving the value of\n               sin(theta)/lambda, the second giving the X-ray scattering factor\n               at this point in reciprocal space.\n\n               The atomic valence scattering factors are used in least-squares\n               fitting of the items in _atom_rho_multipole_coeff_* and\n               _atom_rho_multipole_kappa_* to experimental X-ray structure\n               factors [see for example Coppens (1997)]. This item enables\n               them to be supplied in the form of a numerical table. Normally\n               they originate from atomic orbital analytic wavefunctions\n               such as those tabulated by Clementi & Roetti (1974).\n\n               Ref:  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data\n                       Tables, 14, 177-478.\n                     Coppens, P. (1997). X-ray charge densities and\n                       chemical bonding. Oxford University Press."]},"atom_rho_multipole_valence_source":{"_name":["_atom_rho_multipole_valence_source"],"_category":["atom_rho_multipole"],"_type":["char"],"_list":["yes"],"_list_reference":["_atom_rho_multipole_atom_label"],"_example":["  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data Tables,\n   14, 177-478."],"_definition":["              This item gives the source of the orbital exponents and\n               expansion coefficients used to obtain the spherical valence\n               density of the atom defined in _atom_rho_multipole_atom_label.\n               Alternatively the valence density may be obtained as described\n               in the _atom_rho_multipole_scat_valence item.\n\n               Ref:  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data\n                       Tables, 14, 177-478."]}}},"cif_sym.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"cif_sym.dic":{"_dictionary.title":["cif_sym.dic"],"_dictionary.version":["1.0.1"],"_dictionary.datablock_id":["cif_sym.dic"],"_dictionary_history.version":["0.01","0.02","0.03","0.04","0.05","0.06","0.07","0.08","0.09","0.10","1.0","1.0.1"],"_dictionary_history.update":["1998-11-27","1999-02-15","1999-09-01","1999-11-01","2000-01-12","2000-05-04","2000-07-18","2000-07-20","2001-05-31","2001-11-07","2001-12-08","2005-06-17"],"_dictionary_history.revision":["                                (I.D.Brown)\n   Creation of first draft of the dictionary.\n   Contains the categories SPACE_GROUP, SPACE_GROUP_POS,\n     SPACE_GROUP_REFLNS and SPACE_GROUP_COORD","                                    (IDB)\n   Changes made in response to suggestions from the project group.  New\n   categories introduced\n    SPACE_GROUP_SYMOP\n    SPACE_GROUP_ASYM.\n   The following category name changes were made:\n    SPACE_GROUP_POS    to SPACE_GROUP_WYCKOFF\n    SPACE_GROUP_REFLNS to SPACE_GROUP_WYCKOFF_CONDITIONS\n    SPACE_GROUP_COORD  to SPACE_GROUP_WYCKOFF_COORD\n   The items are arranged in alphabetical order\n   Many other changes made in response to comments received\n   including new data names for space-group names","  IDB\n   Definitions of _space_group.IT_number, *.name_schoenflies\n   *.Bravais_type, *point_group_H-M, *.crystal_system and *.Laue_class\n   changed to those supplied by Litvin and Kopsky.\n   *.setting_code changed to *.it_coordinate_system_code.\n   *.name_H-M-K dropped.\n   *.Patterson_symmetry_H-M changed to *.Patterson_name_H-M and\n   enumeration list corrected.\n   *.reference_setting added\n   In category space_group_symop 'operator' changed to 'operation'.\n    _space_group_symop.operation_matrix changed to conform to IT.\n    _space_group_symop.generator_* added.\n    _space_group.reference_setting added.\n    _space_group_Wyckoff.* and related categories rewritten to avoid\n   conflicting parent-child relations.  Removal of *_coord.* and addition\n   of *_cond_link.*","  IDB\n   List of reference settings imported from Ralf Grosse-Kunstleve\n   supplied 1999-10-29 by RWGK based on http://xtal.crystal.uwa.edu.au/\n   (Select 'Docs', Select 'space Group Symbols') Symmetry table of Ralf\n   W. Grosse-Kunstleve, ETH, Zuerich.\n     version June 1995\n          updated  September 29 1995\n          updated  July       9 1997\n     last updated  July      24 1998\n   Matrices expanded into separate items for each element.\n   References added for *_Wyckoff.site_symmetry and\n   *.IT_coordinate_system_code.\n   *_asym category deleted.\n   Numerous typographical errors corrected","  IDB\n   Further clarifications to definitions as suggested by Aroyo,\n   Wondratschek, Madariaga, Litvin and Grosse-Kunstleve.\n   Removal of all matrix forms of matrices (leaving xyz form) in the hope\n   that a new DDL will make matrix representation simpler.\n   Removal of *_Wyckoff_cond and *_Wyckoff_cond_link categories until a\n   new DDL simplifies their structure.\n   Added _space_group.transform_* items","  IDB\n   Further clarification of definitions as suggested by Aroyo,\n   Wondratschek, Madariaga and Grosse-Kunstleve, particularly\n   clarification of the Hermann-Mauguin symbols and Bravais types and\n   changes to conform to the usage of ITA.","  IDB\n   Further clarifications and corrections from Wondratschek and\n   Grosse-Kunstleve.  Dictionary checked in vcif.\n\n   Brian McMahon:\n   Structural review for COMCIFS. Some reformatting and cleaning up of\n   minor typos. Checked against vcif and cyclops.\n","  J. Westbrook\n\n   Miscellaneous corrections and reformatting from software scan.","  IDB\n   The links between the space_group category and the\n   space_group_symop and space_group_Wyckoff categories are\n   corrected as well as the links between space_group_symop and the\n   various geom_ categories.\n\n   Brian McMahon:\n   Changed type of _space_group_symop.sg_id to numb at request of IDB.","  IDB\n   A number of corrections made following the approval of this dictionary\n   in principle by COMCIFS.\n   The underscore in all space-group names has been removed and the text\n   modified to indicate that underscores are only permitted to allow earlier\n   space group tables to be read.\n   _space_group.name_H-M changed to _space_group.name_H-M_ref\n   An enumeration list added to _space_group.name_H-M_ref\n   The 1995 H-M names for space groups 39, 41, 64, 67 and 68 introduced\n   Aliases to _symmetry_space_group_name_H-M removed from _*.name_H-M_ref\n   ^ replaced by . in Schoenflies names (e.g. C2h^4 replaced by C2h.4)\n   Changes made in the text of _*.reference_setting\n   _*.transformation_rotation_xyz and _*_origin_shift replaced by\n   _*.transformation_Pp_abc and _*. transformation_Qq_xyz","  Brian McMahon:\n   COMCIFS public release version","  2004-09-25 Brian McMahon:\n   Editorial modifications for incorporation into International Tables\n   for Crystallography Volume G.\n   Fixed wrong example in _space_group.name_Schoenflies.\n   Updated web reference to Xtal in _space_group.reference_setting.\n\n   2005-02-07 NJA: minor corrections to hyphenation, spelling and  punctuation.\n   References to International tables Volume A updated to refer to fifth (2002)\n   edition.\n   SPACE_GROUP: example 1, _space_group.name_H-M changed to\n   _space_group.name_H-M_ref. _space_group.transform_Qq_xyz,\n   _item_examples.case Pnnn2 to changed to Pnnn:2.\n\n   2005-06-17 NJA: small corrections to follow proof corrections for IT G\n   Chapter 4.7."],"Frames":{"space_group":{"_category.id":["space_group"],"_category.description":["              Contains all the data items that refer to the space group as a\n               whole, such as its name, Laue group etc. It may be looped, for\n               example in a list of space groups and their properties.\n\n               Space-group types are identified by their number as listed in\n               International Tables for Crystallography Volume A, or by their\n               Schoenflies symbol. Specific settings of the space groups can\n               be identified by their Hall symbol, by specifying their\n               symmetry operations or generators, or by giving the\n               transformation that relates the specific setting to the\n               reference setting based on International Tables Volume A and\n               stored in this dictionary.\n\n               The commonly used Hermann-Mauguin symbol determines the\n               space-group type uniquely but several different Hermann-Mauguin\n               symbols may refer to the same space-group type. A\n               Hermann-Mauguin symbol contains information on the choice of\n               the basis, but not on the choice of origin.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_category.mandatory_code":["yes"],"_category_examples.detail":["   Example 1 - description of the C2/c space group, No. 15 in International\n    Tables for Crystallography Volume A."],"_category_examples.case":["\n    _space_group.id                    1\n    _space_group.name_H-M_ref            'C 2/c'\n    _space_group.name_Schoenflies      C2h.6\n    _space_group.IT_number             15\n    _space_group.name_Hall           '-C 2yc'\n    _space_group.Bravais_type          mS\n    _space_group.Laue_class            2/m\n    _space_group.crystal_system        monoclinic\n    _space_group.centring_type         C\n    _space_group.Patterson_name_H-M  'C 2/m'"],"_category_key.name":["_space_group.id"]},"_space_group.bravais_type":{"_item.name":["_space_group.Bravais_type"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_examples.case":["aP"],"_item_examples.detail":["triclinic (anorthic) primitive lattice"],"_item_description.description":["              The symbol denoting the lattice type (Bravais type) to which the\n               translational subgroup (vector lattice) of the space group\n               belongs. It consists of a lower-case letter indicating the\n               crystal system followed by an upper-case letter indicating\n               the lattice centring. The setting-independent symbol mS\n               replaces the setting-dependent symbols mB and mC, and the\n               setting-independent symbol oS replaces the setting-dependent\n               symbols oA, oB and oC.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed., p. 15.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["char"],"_item_enumeration.value":["aP","mP","mS","oP","oS","oI","oF","tP","tI","hP","hR","cP","cI","cF"]},"_space_group.centring_type":{"_item.name":["_space_group.centring_type"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_description.description":["              Symbol for the lattice centring. This symbol may be dependent\n               on the coordinate system chosen."],"_item_type.code":["char"],"_item_enumeration.value":["P","A","B","C","F","I","R","Rrev","H"],"_item_enumeration.detail":["primitive            no centring","A-face centred       (0,1/2,1/2)","B-face centred       (1/2,0,1/2)","C-face centred       (1/2,1/2,0)","all faces centred    (0,1/2,1/2), (1/2,0,1/2), (1/2,1/2,0)","body centred         (1/2,1/2,1/2)","rhombohedral obverse centred (2/3,1/3,1/3), (1/3,2/3,2/3)","rhombohedral reverse centred (1/3,2/3,1/3), (2/3,1/3,2/3)","hexagonal centred    (2/3,1/3,0), (1/3,2/3,0)"]},"_space_group.crystal_system":{"_item.name":["_space_group.crystal_system"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_description.description":["              The name of the system of geometric crystal classes of space\n               groups (crystal system) to which the space group belongs.\n               Note that crystals with the hR lattice type belong to the\n               trigonal system."],"_item_type.code":["char"],"_item_enumeration.value":["triclinic","monoclinic","orthorhombic","tetragonal","trigonal","hexagonal","cubic"],"_item_aliases.alias_name":["_symmetry_cell_setting"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["1.0"]},"_space_group.id":{"_item.name":["_space_group.id","_space_group_symop.sg_id","_space_group_Wyckoff.sg_id"],"_item.category_id":["space_group","space_group_symop","space_group_Wyckoff"],"_item.mandatory_code":["yes","no","no"],"_item_description.description":["              This is an identifier needed if _space_group.* items are looped."],"_item_type.code":["char"],"_item_linked.child_name":["_space_group_symop.sg_id","_space_group_Wyckoff.sg_id"],"_item_linked.parent_name":["_space_group.id","_space_group.id"]},"_space_group.it_coordinate_system_code":{"_item.name":["_space_group.IT_coordinate_system_code"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_description.description":["              A qualifier taken from the enumeration list identifying which\n               setting in International Tables for Crystallography Volume A\n               (2002) (IT) is used.  See IT Table 4.3.2.1, Section 2.2.16,\n               Table 2.2.16.1, Section 2.2.16.1 and Fig. 2.2.6.4.  This item\n               is not computer-interpretable and cannot be used to define the\n               coordinate system.  Use _space_group.transform_* instead.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["char"],"_item_enumeration.value":["b1","b2","b3","-b1","-b2","-b3","c1","c2","c3","-c1","-c2","-c3","a1","a2","a3","-a1","-a2","-a3","abc","ba-c","cab","-cba","bca","a-cb","1abc","1ba-c","1cab","1-cba","1bca","1a-cb","2abc","2ba-c","2cab","2-cba","2bca","2a-cb","1","2","h","r"],"_item_enumeration.detail":["monoclinic unique axis b, cell choice 1, abc","monoclinic unique axis b, cell choice 2, abc","monoclinic unique axis b, cell choice 3, abc","monoclinic unique axis b, cell choice 1, c-ba","monoclinic unique axis b, cell choice 2, c-ba","monoclinic unique axis b, cell choice 3, c-ba","monoclinic unique axis c, cell choice 1, abc","monoclinic unique axis c, cell choice 2, abc","monoclinic unique axis c, cell choice 3, abc","monoclinic unique axis c, cell choice 1, ba-c","monoclinic unique axis c, cell choice 2, ba-c","monoclinic unique axis c, cell choice 3, ba-c","monoclinic unique axis a, cell choice 1, abc","monoclinic unique axis a, cell choice 2, abc","monoclinic unique axis a, cell choice 3, abc","monoclinic unique axis a, cell choice 1, -acb","monoclinic unique axis a, cell choice 2, -acb","monoclinic unique axis a, cell choice 3, -acb","orthorhombic","orthorhombic","orthorhombic","orthorhombic","orthorhombic","orthorhombic","orthorhombic origin choice 1","orthorhombic origin choice 1","orthorhombic origin choice 1","orthorhombic origin choice 1","orthorhombic origin choice 1","orthorhombic origin choice 1","orthorhombic origin choice 2","orthorhombic origin choice 2","orthorhombic origin choice 2","orthorhombic origin choice 2","orthorhombic origin choice 2","orthorhombic origin choice 2","tetragonal or cubic origin choice 1","tetragonal or cubic origin choice 2","trigonal using hexagonal axes","trigonal using rhombohedral axes"]},"_space_group.it_number":{"_item.name":["_space_group.IT_number"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_description.description":["              The number as assigned in International Tables for\n               Crystallography Volume A, specifying the proper affine\n               class (i.e. the orientation-preserving affine class) of\n               space groups (crystallographic space-group type) to which\n               the space group belongs.  This number defines the space-group\n               type but not the coordinate system in which it is expressed.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["numb"],"_item_range.minimum":["1"],"_item_range.maximum":["230"],"_item_aliases.alias_name":["_symmetry_Int_Tables_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["1.0"]},"_space_group.laue_class":{"_item.name":["_space_group.Laue_class"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_enumeration.value":["-1","2/m","mmm","4/m","4/mmm","-3","-3m","6/m","6/mmm","m-3","m-3m"],"_item_description.description":["              The Hermann-Mauguin symbol of the geometric crystal class of the\n               point group of the space group where a centre of inversion is\n               added if not already present."],"_item_type.code":["char"]},"_space_group.name_hall":{"_item.name":["_space_group.name_Hall"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_examples.case":["P 2c -2ac","-I 4bd 2ab 3"],"_item_examples.detail":["equivalent to Pca21","equivalent to Ia3d"],"_item_description.description":["              Space-group symbol defined by Hall.\n\n               _space_group.name_Hall uniquely defines the space group and\n               its reference to a particular coordinate system.\n\n               Each component of the space-group name is separated by a\n               space or an underscore character. The use of a space is\n               strongly recommended.  The underscore is only retained\n               because it was used in old CIFs. It should not be used in\n               new CIFs.\n\n               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525;\n               erratum (1981), A37, 921. International Tables for\n               Crystallography (2001). Volume B, Reciprocal space, edited\n               by U. Shmueli, 2nd ed., Appendix 1.4.2. Dordrecht: Kluwer\n               Academic Publishers."],"_item_type.code":["char"],"_item_aliases.alias_name":["_symmetry_space_group_name_Hall"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["1.0"]},"_space_group.name_h-m_ref":{"_item.name":["_space_group.name_H-M_ref"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_examples.case":["P 21/c","P m n a","P -1","F m -3 m","P 63/m m m"],"_item_description.description":["              The short international Hermann-Mauguin space-group symbol as\n               defined in Section 2.2.3 and given as the first item of each\n               space-group table in Part 7 of International Tables\n               for Crystallography Volume A (2002).\n\n               Each component of the space-group name is separated by a\n               space or an underscore character. The use of a space is\n               strongly recommended.  The underscore is only retained\n               because it was used in old CIFs. It should\n               not be used in new CIFs.\n\n               Subscripts should appear without special symbols. Bars\n               should be given as negative signs before the numbers to which\n               they apply.  The short international Hermann-Mauguin symbol\n               determines the space-group type uniquely. However, the\n               space-group type is better described using\n               _space_group.IT_number or _space_group.name_Schoenflies. The\n               short international Hermann-Mauguin symbol contains no\n               information on the choice of basis or origin. To define the\n               setting uniquely use _space_group.name_Hall, list the symmetry\n               operations or generators, or give the transformation that\n               relates the setting to the reference setting defined in this\n               dictionary under _space_group.reference_setting.\n\n               _space_group.name_H-M_alt may be used to give the\n               Hermann-Mauguin symbol corresponding to the setting used.\n\n               In the enumeration list, each possible value is identified by\n               space-group number and Schoenflies symbol.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_enumeration.value":["P 1","P -1","P 2","P 21","C 2","P m","P c","C m","C c","P 2/m","P 21/m","C 2/m","P 2/c","P 21/c","C 2/c","P 2 2 2","P 2 2 21","P 21 21 2","P 21 21 21","C 2 2 21","C 2 2 2","F 2 2 2","I 2 2 2","I 21 21 21","P m m 2","P m c 21","P c c 2","P m a 2","P c a 21","P n c 2","P m n 21","P b a 2","P n a 21","P n n 2","C m m 2","C m c 21","C c c 2","A m m 2","A e m 2","A m a 2","A e a 2","F m m 2","F d d 2","I m m 2","I b a 2","I m a 2","P m m m","P n n n","P c c m","P b a n","P m m a","P n n a","P m n a","P c c a","P b a m","P c c n","P b c m","P n n m","P m m n","P b c n","P b c a","P n m a","C m c m","C m c e","C m m m","C c c m","C m m e","C c c e","F m m m","F d d d","I m m m","I b a m","I b c a","I m m a","P 4","P 41","P 42","P 43","I 4","I 41","P -4","I -4","P 4/m","P 42/m","P 4/n","P 42/n","I 4/m","I 41/a","P 4 2 2","P 4 21 2","P 41 2 2","P 41 21 2","P 42 2 2","P 42 21 2","P 43 2 2","P 43 21 2","I 4 2 2","I 41 2 2","P 4 m m","P 4 b m","P 42 c m","P 42 n m","P 4 c c","P 4 n c","P 42 m c","P 42 b c","I 4 m m","I 4 c m","I 41 m d","I 41 c d","P -4 2 m","P -4 2 c","P -4 21 m","P -4 21 c","P -4 m 2","P -4 c 2","P -4 b 2","P -4 n 2","I -4 m 2","I -4 c 2","I -4 2 m","I -4 2 d","P 4/m m m","P 4/m c c","P 4/n b m","P 4/n n c","P 4/m b m","P 4/m n c","P 4/n m m","P 4/n c c","P 42/m m c","P 42/m c m","P 42/n b c","P 42/n n m","P 42/m b c","P 42/m n m","P 42/n m c","P 42/n c m","I 4/m m m","I 4/m c m","I 41/a m d","I 41/a c d","P 3","P 31","P 32","R 3","P -3","R -3","P 3 1 2","P 3 2 1","P 31 1 2","P 31 2 1","P 32 1 2","P 32 2 1","R 3 2","P 3 m 1","P 3 1 m","P 3 c 1","P 3 1 c","R 3 m","R 3 c","P -3 1 m","P -3 1 c","P -3 m 1","P -3 c 1","R -3 m","R -3 c","P 6","P 61","P 65","P 62","P 64","P 63","P -6","P 6/m ","P 63/m","P 6 2 2","P 61 2 2","P 65 2 2","P 62 2 2","P 64 2 2","P 63 2 2","P 6 m m","P 6 c c","P 63 c m","P 63 m c","P -6 m 2","P -6 c 2","P -6 2 m","P -6 2 c","P 6/m m m","P 6/m c c","P 63/m c m","P 63/m m c","P 2 3","F 2 3","I 2 3","P 21 3","I 21 3","P m -3","P n -3","F m -3","F d -3","I m -3","P a -3","I a -3","P 4 3 2","P 42 3 2","F 4 3 2","F 41 3 2","I 4 3 2","P 43 3 2","P 41 3 2","I 41 3 2","P -4 3 m","F -4 3 m","I -4 3 m","P -4 3 n","F -4 3 c","I -4 3 d","P m -3 m","P n -3 n","P m -3 n","P n -3 m","F m -3 m","F m -3 c","F d -3 m","F d -3 c","I m -3 m","I a -3 d"],"_item_enumeration.detail":["  1  C1.1","  2  Ci.1","  3  C2.1","  4  C2.2","  5  C2.3","  6  Cs.1","  7  Cs.2","  8  Cs.3","  9  Cs.4"," 10  C2h.1"," 11  C2h.2"," 12  C2h.3"," 13  C2h.4"," 14  C2h.5"," 15  C2h.6"," 16  D2.1"," 17  D2.2"," 18  D2.3"," 19  D2.4"," 20  D2.5"," 21  D2.6"," 22  D2.7"," 23  D2.8"," 24  D2.9"," 25  C2v.1"," 26  C2v.2"," 27  C2v.3"," 28  C2v.4"," 29  C2v.5"," 30  C2v.6"," 31  C2v.7"," 32  C2v.8"," 33  C2v.9"," 34  C2v.10"," 35  C2v.11"," 36  C2v.12"," 37  C2v.13"," 38  C2v.14"," 39  C2v.15"," 40  C2v.16"," 41  C2v.17"," 42  C2v.18"," 43  C2v.19"," 44  C2v.20"," 45  C2v.21"," 46  C2v.22"," 47  D2h.1"," 48  D2h.2"," 49  D2h.3"," 50  D2h.4"," 51  D2h.5"," 52  D2h.6"," 53  D2h.7"," 54  D2h.8"," 55  D2h.9"," 56  D2h.10"," 57  D2h.11"," 58  D2h.12"," 59  D2h.13"," 60  D2h.14"," 61  D2h.15"," 62  D2h.16"," 63  D2h.17"," 64  D2h.18"," 65  D2h.19"," 66  D2h.20"," 67  D2h.21"," 68  D2h.22"," 69  D2h.23"," 70  D2h.24"," 71  D2h.25"," 72  D2h.26"," 73  D2h.27"," 74  D2h.28"," 75  C4.1"," 76  C4.2"," 77  C4.3"," 78  C4.4"," 79  C4.5"," 80  C4.6"," 81  S4.1"," 82  S4.2"," 83  C4h.1"," 84  C4h.2"," 85  C4h.3"," 86  C4h.4"," 87  C4h.5"," 88  C4h.6"," 89  D4.1"," 90  D4.2"," 91  D4.3"," 92  D4.4"," 93  D4.5"," 94  D4.6"," 95  D4.7"," 96  D4.8"," 97  D4.9"," 98  D4.10"," 99  C4v.1","100  C4v.2","101  C4v.3","102  C4v.4","103  C4v.5","104  C4v.6","105  C4v.7","106  C4v.8","107  C4v.9","108  C4v.10","109  C4v.11","110  C4v.12","111  D2d.1","112  D2d.2","113  D2d.3","114  D2d.4","115  D2d.5","116  D2d.6","117  D2d.7","118  D2d.8","119  D2d.9","120  D2d.10","121  D2d.11","122  D2d.12","123  D4h.1","124  D4h.2","125  D4h.3","126  D4h.4","127  D4h.5","128  D4h.6","129  D4h.7","130  D4h.8","131  D4h.9","132  D4h.10","133  D4h.11","134  D4h.12","135  D4h.13","136  D4h.14","137  D4h.15","138  D4h.16","139  D4h.17","140  D4h.18","141  D4h.19","142  D4h.20","143  C3.1","144  C3.2","145  C3.3","146  C3.4","147  C3i.1","148  C3i.2","149  D3.1","150  D3.2","151  D3.3","152  D3.4","153  D3.5","154  D3.6","155  D3.7","156  C3v.1","157  C3v.2","158  C3v.3","159  C3v.4","160  C3v.5","161  C3v.6","162  D3d.1","163  D3d.2","164  D3d.3","165  D3d.4","166  D3d.5","167  D3d.6","168  C6.1","169  C6.2","170  C6.3","171  C6.4","172  C6.5","173  C6.6","174  C3h.1","175  C6h.1","176  C6h.2","177  D6.1","178  D6.2","179  D6.3","180  D6.4","181  D6.5","182  D6.6","183  C6v.1","184  C6v.2","185  C6v.3","186  C6v.4","187  D3h.1","188  D3h.2","189  D3h.3","190  D3h.4","191  D6h.1","192  D6h.2","193  D6h.3","194  D6h.4","195  T.1","196  T.2","197  T.3","198  T.4","199  T.5","200  Th.1","201  Th.2","202  Th.3","203  Th.4","204  Th.5","205  Th.6","206  Th.7","207  O.1","208  O.2","209  O.3","210  O.4","211  O.5","212  O.6","213  O.7","214  O.8","215  Td.1","216  Td.2","217  Td.3","218  Td.4","219  Td.5","220  Td.6","221  Oh.1","222  Oh.2","223  Oh.3","224  Oh.4","225  Oh.5","226  Oh.6","227  Oh.7","228  Oh.8","229  Oh.9","230  Oh.10"],"_item_type.code":["char"],"_item_related.related_name":["_space_group.name_H-M_full","_space_group.name_H-M_alt"],"_item_related.function_code":["alternate","alternate"]},"_space_group.name_h-m_alt":{"_item.name":["_space_group.name_H-M_alt"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_type.code":["char"],"_item_examples.case":["     loop_\n     _space_group.name_H-M_alt\n     _space_group.name_H-M_alt_description\n      'C m c m(b n n)'        'Extended Hermann-Mauguin symbol'\n      'C 2/c 2/m 21/m'\n                   'Full unconventional Hermann-Mauguin symbol'\n      'A m a m'\n         'Hermann-Mauguin symbol corresponding to setting used'"],"_item_examples.detail":["Three examples for space group No. 63."],"_item_description.description":["              _space_group.name_H-M_alt allows for an alternative\n               Hermann-Mauguin symbol to be given. The way in which this\n               item is used is determined by the user and should be described\n               in the item _space_group.name_H-M_alt_description.  It may,\n               for example, be used to give one of the extended Hermann-Mauguin\n               symbols given in Table 4.3.2.1 of International Tables for\n               Crystallography Volume A (2002) or a full Hermann-Mauguin\n               symbol for an unconventional setting.\n\n               Each component of the space-group name is separated by a\n               space or an underscore character. The use of a space is\n               strongly recommended.  The underscore is only retained\n               because it was used in older CIFs. It should\n               not be used in new CIFs.\n\n               Subscripts should appear without special symbols. Bars\n               should be given as negative signs before the numbers to\n               which they apply. The commonly used Hermann-Mauguin symbol\n               determines the space-group type uniquely, but a given\n               space-group type may be described by more than one\n               Hermann-Mauguin symbol. The space-group type is best\n               described using  _space_group.IT_number or\n               _space_group.name_Schoenflies. The Hermann-Mauguin symbol\n               may contain information on the choice of basis but does not\n               contain information on the choice of origin. To define the\n               setting uniquely, use _space_group.name_Hall, list the\n               symmetry operations or generators, or give the transformation\n               that relates the setting to the reference setting defined in\n               this dictionary under _space_group.reference_setting.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_related.related_name":["_space_group.name_H-M_ref","_space_group.name_H-M_full"],"_item_related.function_code":["alternate","alternate"],"_item_aliases.alias_name":["_symmetry_space_group_name_H-M"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["1.0"]},"_space_group.name_h-m_alt_description":{"_item.name":["_space_group.name_H-M_alt_description"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_description.description":["              A free-text description of the code appearing in\n               _space_group.name_H-M_alt."],"_item_type.code":["char"]},"_space_group.name_h-m_full":{"_item.name":["_space_group.name_H-M_full"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_examples.case":["P 21/n 21/m 21/a"],"_item_examples.detail":["full symbol for Pnma"],"_item_description.description":["              The full international Hermann-Mauguin space-group symbol as\n               defined in Section 2.2.3 and given as the second item of the\n               second line of each of the space-group tables of Part 7 of\n               International Tables for Crystallography Volume A (2002).\n\n               Each component of the space-group name is separated by a\n               space or an underscore character. The use of a space is\n               strongly recommended.  The underscore is only retained\n               because it was used in old CIFs. It should not be used in\n               new CIFs.\n\n               Subscripts should appear without special symbols. Bars should\n               be given as negative signs before the numbers to which they\n               apply. The commonly used Hermann-Mauguin symbol determines the\n               space-group type uniquely but a given space-group type may\n               be described by more than one Hermann-Mauguin symbol. The\n               space-group type is best described using\n               _space_group.IT_number or _space_group.name_Schoenflies. The\n               full international Hermann-Mauguin symbol contains information\n               about the choice of basis for monoclinic and orthorhombic\n               space groups but does not give information about the choice\n               of origin. To define the setting uniquely use\n               _space_group.name_Hall, list the symmetry operations\n               or generators, or give the transformation relating\n               the setting used to the reference setting defined in this\n               dictionary under _space_group.reference_setting.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["char"],"_item_related.related_name":["_space_group.name_H-M_ref","_space_group.name_H-M_alt"],"_item_related.function_code":["alternate","alternate"],"_item_aliases.alias_name":["symmetry.space_group_name_H-M"],"_item_aliases.dictionary":["cif_mm.dic"],"_item_aliases.version":["1.0.0"]},"_space_group.name_schoenflies":{"_item.name":["_space_group.name_Schoenflies"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_examples.case":["C2h.5"],"_item_examples.detail":["Schoenflies symbol for space group No. 14"],"_item_description.description":["              The Schoenflies symbol as listed in International Tables for\n               Crystallography Volume A denoting the proper affine class (i.e.\n               orientation-preserving affine class) of space groups\n               (space-group type) to which the space group belongs. This\n               symbol defines the space-group type independently of the\n               coordinate system in which the space group is expressed.\n\n               The symbol is given with a period, '.', separating the\n               Schoenflies point group and the superscript.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["char"],"_item_enumeration.value":["C1.1","Ci.1","C2.1","C2.2","C2.3","Cs.1","Cs.2","Cs.3","Cs.4","C2h.1","C2h.2","C2h.3","C2h.4","C2h.5","C2h.6","D2.1","D2.2","D2.3","D2.4","D2.5","D2.6","D2.7","D2.8","D2.9","C2v.1","C2v.2","C2v.3","C2v.4","C2v.5","C2v.6","C2v.7","C2v.8","C2v.9","C2v.10","C2v.11","C2v.12","C2v.13","C2v.14","C2v.15","C2v.16","C2v.17","C2v.18","C2v.19","C2v.20","C2v.21","C2v.22","D2h.1","D2h.2","D2h.3","D2h.4","D2h.5","D2h.6","D2h.7","D2h.8","D2h.9","D2h.10","D2h.11","D2h.12","D2h.13","D2h.14","D2h.15","D2h.16","D2h.17","D2h.18","D2h.19","D2h.20","D2h.21","D2h.22","D2h.23","D2h.24","D2h.25","D2h.26","D2h.27","D2h.28","C4.1","C4.2","C4.3","C4.4","C4.5","C4.6","S4.1","S4.2","C4h.1","C4h.2","C4h.3","C4h.4","C4h.5","C4h.6","D4.1","D4.2","D4.3","D4.4","D4.5","D4.6","D4.7","D4.8","D4.9","D4.10","C4v.1","C4v.2","C4v.3","C4v.4","C4v.5","C4v.6","C4v.7","C4v.8","C4v.9","C4v.10","C4v.11","C4v.12","D2d.1","D2d.2","D2d.3","D2d.4","D2d.5","D2d.6","D2d.7","D2d.8","D2d.9","D2d.10","D2d.11","D2d.12","D4h.1","D4h.2","D4h.3","D4h.4","D4h.5","D4h.6","D4h.7","D4h.8","D4h.9","D4h.10","D4h.11","D4h.12","D4h.13","D4h.14","D4h.15","D4h.16","D4h.17","D4h.18","D4h.19","D4h.20","C3.1","C3.2","C3.3","C3.4","C3i.1","C3i.2","D3.1","D3.2","D3.3","D3.4","D3.5","D3.6","D3.7","C3v.1","C3v.2","C3v.3","C3v.4","C3v.5","C3v.6","D3d.1","D3d.2","D3d.3","D3d.4","D3d.5","D3d.6","C6.1","C6.2","C6.3","C6.4","C6.5","C6.6","C3h.1","C6h.1","C6h.2","D6.1","D6.2","D6.3","D6.4","D6.5","D6.6","C6v.1","C6v.2","C6v.3","C6v.4","D3h.1","D3h.2","D3h.3","D3h.4","D6h.1","D6h.2","D6h.3","D6h.4","T.1","T.2","T.3","T.4","T.5","Th.1","Th.2","Th.3","Th.4","Th.5","Th.6","Th.7","O.1","O.2","O.3","O.4","O.5","O.6","O.7","O.8","Td.1","Td.2","Td.3","Td.4","Td.5","Td.6","Oh.1","Oh.2","Oh.3","Oh.4","Oh.5","Oh.6","Oh.7","Oh.8","Oh.9","Oh.10"]},"_space_group.patterson_name_h-m":{"_item.name":["_space_group.Patterson_name_H-M"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_examples.case":["P -1","P 2/m","C 2/m","P m m m","C m m m","I m m m","F m m m","P 4/m","I 4/m","P 4/m m m","I 4/m m m","P -3","R -3","P -3 m 1","R -3 m","P -3 1 m","P 6/m","P 6/m m m","P m -3","I m -3","F m -3","P m -3 m","I m -3 m","F m -3 m"],"_item_description.description":["              The Hermann-Mauguin symbol of the type of that centrosymmetric\n               symmorphic space group to which the Patterson function belongs;\n               see Table 2.2.5.1 in International Tables for Crystallography\n               Volume A (2002).\n\n               A space separates each symbol referring to different axes.\n               Underscores may replace the spaces, but this use is discouraged.\n               Subscripts should appear without special symbols.\n               Bars should be given as negative signs before the number\n               to which they apply.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.,\n                    Table 2.2.5.1. Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["char"]},"_space_group.point_group_h-m":{"_item.name":["_space_group.point_group_H-M"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_examples.case":["-4","4/m"],"_item_description.description":["              The Hermann-Mauguin symbol denoting the geometric crystal\n               class of space groups to which the space group belongs, and\n               the geometric crystal class of point groups to which the\n               point group of the space group belongs."],"_item_type.code":["char"]},"_space_group.reference_setting":{"_item.name":["_space_group.reference_setting"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_description.description":["              The reference setting of a given space group is the setting\n               chosen by the International Union of Crystallography as a\n               unique setting to which other settings can be referred\n               using the transformation matrix column pair given in\n               _space_group.transform_Pp_abc and _space_group.transform_Qq_xyz.\n\n               The settings are given in the enumeration list in the form\n               '_space_group.IT_number:_space_group.name_Hall'. The\n               space-group number defines the space-group type and the\n               Hall symbol specifies the symmetry generators referred to\n               the reference coordinate system.\n\n               The 230 reference settings chosen are identical to the settings\n               listed in International Tables for Crystallography Volume A\n               (2002). For the space groups where more than one setting is\n               given in International Tables, the following choices have\n               been made.\n\n               For monoclinic space groups: unique axis b and cell choice 1.\n\n               For space groups with two origins: origin choice 2 (origin at\n               inversion centre, indicated by adding :2 to the Hermann-Mauguin\n               symbol in the enumeration list).\n\n               For rhombohedral space groups: hexagonal axes (indicated by\n               adding :h to the Hermann-Mauguin symbol in the enumeration list).\n\n               Based on the symmetry table of R. W. Grosse-Kunstleve, ETH,\n               Zurich.\n\n               The enumeration list may be extracted from the dictionary\n               and stored as a separate CIF that can be referred to as\n               required.\n\n               In the enumeration list, each reference setting is identified\n               by Schoenflies symbol and by the Hermann-Mauguin symbol,\n               augmented by :2 or :h suffixes as described above.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers.\n\n                    Grosse-Kunstleve, R. W. (2001). Xtal System of\n                    Crystallographic Programs, System Documentation.\n                    http://xtal.crystal.uwa.edu.au/man/xtal3.7-228.html\n                    (or follow links to Docs->Space-Group Symbols from\n                    http://xtal.sourceforge.net)."],"_item_type.code":["char"],"_item_enumeration.value":["001:P 1","002:-P 1","003:P 2y","004:P 2yb","005:C 2y","006:P -2y","007:P -2yc","008:C -2y","009:C -2yc","010:-P 2y","011:-P 2yb","012:-C 2y","013:-P 2yc","014:-P 2ybc","015:-C 2yc","016:P 2 2","017:P 2c 2","018:P 2 2ab","019:P 2ac 2ab","020:C 2c 2","021:C 2 2","022:F 2 2","023:I 2 2","024:I 2b 2c","025:P 2 -2","026:P 2c -2","027:P 2 -2c","028:P 2 -2a","029:P 2c -2ac","030:P 2 -2bc","031:P 2ac -2","032:P 2 -2ab","033:P 2c -2n","034:P 2 -2n","035:C 2 -2","036:C 2c -2","037:C 2 -2c","038:A 2 -2","039:A 2 -2b","040:A 2 -2a","041:A 2 -2ab","042:F 2 -2","043:F 2 -2d","044:I 2 -2","045:I 2 -2c","046:I 2 -2a","047:-P 2 2","048:-P 2ab 2bc","049:-P 2 2c","050:-P 2ab 2b","051:-P 2a 2a","052:-P 2a 2bc","053:-P 2ac 2","054:-P 2a 2ac","055:-P 2 2ab","056:-P 2ab 2ac","057:-P 2c 2b","058:-P 2 2n","059:-P 2ab 2a","060:-P 2n 2ab","061:-P 2ac 2ab","062:-P 2ac 2n","063:-C 2c 2","064:-C 2ac 2","065:-C 2 2","066:-C 2 2c","067:-C 2a 2","068:-C 2a 2ac","069:-F 2 2","070:-F 2uv 2vw","071:-I 2 2","072:-I 2 2c","073:-I 2b 2c","074:-I 2b 2","075:P 4","076:P 4w","077:P 4c","078:P 4cw","079:I 4","080:I 4bw","081:P -4","082:I -4","083:-P 4","084:-P 4c","085:-P 4a","086:-P 4bc","087:-I 4","088:-I 4ad","089:P 4 2","090:P 4ab 2ab","091:P 4w 2c","092:P 4abw 2nw","093:P 4c 2","094:P 4n 2n","095:P 4cw 2c","096:P 4nw 2abw","097:I 4 2","098:I 4bw 2bw","099:P 4 -2","100:P 4 -2ab","101:P 4c -2c","102:P 4n -2n","103:P 4 -2c","104:P 4 -2n","105:P 4c -2","106:P 4c -2ab","107:I 4 -2","108:I 4 -2c","109:I 4bw -2","110:I 4bw -2c","111:P -4 2","112:P -4 2c","113:P -4 2ab","114:P -4 2n","115:P -4 -2","116:P -4 -2c","117:P -4 -2ab","118:P -4 -2n","119:I -4 -2","120:I -4 -2c","121:I -4 2","122:I -4 2bw","123:-P 4 2","124:-P 4 2c","125:-P 4a 2b","126:-P 4a 2bc","127:-P 4 2ab","128:-P 4 2n","129:-P 4a 2a","130:-P 4a 2ac","131:-P 4c 2","132:-P 4c 2c","133:-P 4ac 2b","134:-P 4ac 2bc","135:-P 4c 2ab","136:-P 4n 2n","137:-P 4ac 2a","138:-P 4ac 2ac","139:-I 4 2","140:-I 4 2c","141:-I 4bd 2","142:-I 4bd 2c","143:P 3","144:P 31","145:P 32","146:R 3","147:-P 3","148:-R 3","149:P 3 2","150:P 3 2\"","151:P 31 2 (0 0 4)","152:P 31 2\"","153:P 32 2 (0 0 2)","154:P 32 2\"","155:R 3 2\"","156:P 3 -2\"","157:P 3 -2","158:P 3 -2\"c","159:P 3 -2c","160:R 3 -2\"","161:R 3 -2\"c","162:-P 3 2","163:-P 3 2c","164:-P 3 2\"","165:-P 3 2\"c","166:-R 3 2\"","167:-R 3 2\"c","168:P 6","169:P 61","170:P 65","171:P 62","172:P 64","173:P 6c","174:P -6","175:-P 6","176:-P 6c","177:P 6 2","178:P 61 2 (0 0 5)","179:P 65 2 (0 0 1)","180:P 62 2 (0 0 4)","181:P 64 2 (0 0 2)","182:P 6c 2c","183:P 6 -2","184:P 6 -2c","185:P 6c -2","186:P 6c -2c","187:P -6 2","188:P -6c 2","189:P -6 -2","190:P -6c -2c","191:-P 6 2","192:-P 6 2c","193:-P 6c 2","194:-P 6c 2c","195:P 2 2 3","196:F 2 2 3","197:I 2 2 3","198:P 2ac 2ab 3","199:I 2b 2c 3","200:-P 2 2 3","201:-P 2ab 2bc 3","202:-F 2 2 3","203:-F 2uv 2vw 3","204:-I 2 2 3","205:-P 2ac 2ab 3","206:-I 2b 2c 3","207:P 4 2 3","208:P 4n 2 3","209:F 4 2 3","210:F 4d 2 3","211:I 4 2 3","212:P 4acd 2ab 3","213:P 4bd 2ab 3","214:I 4bd 2c 3","215:P -4 2 3","216:F -4 2 3","217:I -4 2 3","218:P -4n 2 3","219:F -4a 2 3","220:I -4bd 2c 3","221:-P 4 2 3","222:-P 4a 2bc 3","223:-P 4n 2 3","224:-P 4bc 2bc 3","225:-F 4 2 3","226:-F 4a 2 3","227:-F 4vw 2vw 3","228:-F 4ud 2vw 3","229:-I 4 2 3","230:-I 4bd 2c 3"],"_item_enumeration.detail":["C1.1   P 1","Ci.1   P -1","C2.1   P 1 2 1","C2.2   P 1 21 1","C2.3   C 1 2 1","Cs.1   P 1 m 1","Cs.2   P 1 c 1","Cs.3   C 1 m 1","Cs.4   C 1 c 1","C2h.1  P 1 2/m 1","C2h.2  P 1 21/m 1","C2h.3  C 1 2/m 1","C2h.4  P 1 2/c 1","C2h.5  P 1 21/c 1","C2h.6  C 1 2/c 1","D2.1   P 2 2 2","D2.2   P 2 2 21","D2.3   P 21 21 2","D2.4   P 21 21 21","D2.5   C 2 2 21","D2.6   C 2 2 2","D2.7   F 2 2 2","D2.8   I 2 2 2","D2.9   I 21 21 21","C2v.1  P m m 2","C2v.2  P m c 21","C2v.3  P c c 2","C2v.4  P m a 2","C2v.5  P c a 21","C2v.6  P n c 2","C2v.7  P m n 21","C2v.8  P b a 2","C2v.9  P n a 21","C2v.10 P n n 2","C2v.11 C m m 2","C2v.12 C m c 21","C2v.13 C c c 2","C2v.14 A m m 2","C2v.15 A e m 2","C2v.16 A m a 2","C2v.17 A e a 2","C2v.18 F m m 2","C2v.19 F d d 2","C2v.20 I m m 2","C2v.21 I b a 2","C2v.22 I m a 2","D2h.1  P m m m","D2h.2  P n n n:2","D2h.3  P c c m","D2h.4  P b a n:2","D2h.5  P m m a","D2h.6  P n n a","D2h.7  P m n a","D2h.8  P c c a","D2h.9  P b a m","D2h.10 P c c n","D2h.11 P b c m","D2h.12 P n n m","D2h.13 P m m n:2","D2h.14 P b c n","D2h.15 P b c a","D2h.16 P n m a","D2h.17 C m c m","D2h.18 C m c e","D2h.19 C m m m","D2h.20 C c c m","D2h.21 C m m e","D2h.22 C c c e:2","D2h.23 F m m m","D2h.24 F d d d:2","D2h.25 I m m m","D2h.26 I b a m","D2h.27 I b c a","D2h.28 I m m a","C4.1   P 4","C4.2   P 41","C4.3   P 42","C4.4   P 43","C4.5   I 4","C4.6   I 41","S4.1   P -4","S4.2   I -4","C4h.1  P 4/m","C4h.2  P 42/m","C4h.3  P 4/n:2","C4h.4  P 42/n:2","C4h.5  I 4/m","C4h.6  I 41/a:2","D4.1   P 4 2 2","D4.2   P 4 21 2","D4.3   P 41 2 2","D4.4   P 41 21 2","D4.5   P 42 2 2","D4.6   P 42 21 2","D4.7   P 43 2 2","D4.8   P 43 21 2","D4.9   I 4 2 2","D4.10  I 41 2 2","C4v.1  P 4 m m","C4v.2  P 4 b m","C4v.3  P 42 c m","C4v.4  P 42 n m","C4v.5  P 4 c c","C4v.6  P 4 n c","C4v.7  P 42 m c","C4v.8  P 42 b c","C4v.9  I 4 m m","C4v.10 I 4 c m","C4v.11 I 41 m d","C4v.12 I 41 c d","D2d.1  P -4 2 m","D2d.2  P -4 2 c","D2d.3  P -4 21 m","D2d.4  P -4 21 c","D2d.5  P -4 m 2","D2d.6  P -4 c 2","D2d.7  P -4 b 2","D2d.8  P -4 n 2","D2d.9  I -4 m 2","D2d.10 I -4 c 2","D2d.11 I -4 2 m","D2d.12 I -4 2 d","D4h.1  P 4/m m m","D4h.2  P 4/m c c","D4h.3  P 4/n b m:2","D4h.4  P 4/n n c:2","D4h.5  P 4/m b m","D4h.6  P 4/m n c","D4h.7  P 4/n m m:2","D4h.8  P 4/n c c:2","D4h.9  P 42/m m c","D4h.10 P 42/m c m","D4h.11 P 42/n b c:2","D4h.12 P 42/n n m:2","D4h.13 P 42/m b c","D4h.14 P 42/m n m","D4h.15 P 42/n m c:2","D4h.16 P 42/n c m:2","D4h.17 I 4/m m m","D4h.18 I 4/m c m","D4h.19 I 41/a m d:2","D4h.20 I 41/a c d:2","C3.1   P 3","C3.2   P 31","C3.3   P 32","C3.4   R 3:h","C3i.1  P -3","C3i.2  R -3:h","D3.1   P 3 1 2","D3.2   P 3 2 1","D3.3   P 31 1 2","D3.4   P 31 2 1","D3.5   P 32 1 2","D3.6   P 32 2 1","D3.7   R 3 2:h","C3v.1  P 3 m 1","C3v.2  P 3 1 m","C3v.3  P 3 c 1","C3v.4  P 3 1 c","C3v.5  R 3 m:h","C3v.6  R 3 c:h","D3d.1  P -3 1 m","D3d.2  P -3 1 c","D3d.3  P -3 m 1","D3d.4  P -3 c 1","D3d.5  R -3 m:h","D3d.6  R -3 c:h","C6.1   P 6","C6.2   P 61","C6.3   P 65","C6.4   P 62","C6.5   P 64","C6.6   P 63","C3h.1  P -6","C6h.1  P 6/m","C6h.2  P 63/m","D6.1   P 6 2 2","D6.2   P 61 2 2","D6.3   P 65 2 2","D6.4   P 62 2 2","D6.5   P 64 2 2","D6.6   P 63 2 2","C6v.1  P 6 m m","C6v.2  P 6 c c","C6v.3  P 63 c m","C6v.4  P 63 m c","D3h.1  P -6 m 2","D3h.2  P -6 c 2","D3h.3  P -6 2 m","D3h.4  P -6 2 c","D6h.1  P 6/m m m","D6h.2  P 6/m c c","D6h.3  P 63/m c m","D6h.4  P 63/m m c","T.1    P 2 3","T.2    F 2 3","T.3    I 2 3","T.4    P 21 3","T.5    I 21 3","Th.1   P m -3","Th.2   P n -3:2","Th.3   F m -3","Th.4   F d -3:2","Th.5   I m -3","Th.6   P a -3","Th.7   I a -3","O.1    P 4 3 2","O.2    P 42 3 2","O.3    F 4 3 2","O.4    F 41 3 2","O.5    I 4 3 2","O.6    P 43 3 2","O.7    P 41 3 2","O.8    I 41 3 2","Td.1   P -4 3 m","Td.2   F -4 3 m","Td.3   I -4 3 m","Td.4   P -4 3 n","Td.5   F -4 3 c","Td.6   I -4 3 d","Oh.1   P m -3 m","Oh.2   P n -3 n:2","Oh.3   P m -3 n","Oh.4   P n -3 m:2","Oh.5   F m -3 m","Oh.6   F m -3 c","Oh.7   F d -3 m:2","Oh.8   F d -3 c:2","Oh.9   I m -3 m","Oh.10  I a -3 d"]},"_space_group.transform_pp_abc":{"_item.name":["_space_group.transform_Pp_abc"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_examples.detail":["R3:r to R3:h","Pnnn:1 to Pnnn:2","Bbab:1 to Ccca:2"],"_item_examples.case":["-b+c, a+c, -a+b+c","a-1/4, b-1/4, c-1/4","b-1/2, c-1/2, a-1/2"],"_item_description.description":["              This item specifies the transformation (P,p) of the basis\n               vectors from the setting used in the CIF (a,b,c) to the\n               reference setting given in _space_group.reference_setting\n               (a',b',c'). The value is given in Jones-Faithful notation\n               corresponding to the rotational matrix P combined with the\n               origin shift vector p in the expression:\n\n                    (a',b',c') = (a,b,c)P + p.\n\n               P is a post-multiplication matrix of a row (a,b,c) of column\n               vectors. It is related to the inverse transformation (Q,q) by:\n\n                    P = Q^-1^\n                    p = Pq = -(Q^-1^)q.\n\n               These transformations are applied as follows:\n\n               atomic coordinates  (x',y',z') = Q(x,y,z) + q\n               Miller indices      (h',k',l') = (h,k,l)P\n               symmetry operations         W' = (Q,q)W(P,p)\n               basis vectors       (a',b',c') = (a,b,c)P + p\n\n               This item is given as a character string involving the\n               characters a, b and c with commas separating the expressions\n               for the a', b' and c' vectors. The numeric values may be\n               given as integers, fractions or real numbers. Multiplication\n               is implicit, division must be explicit. White space within\n               the string is optional."],"_item.type_code":["char"]},"_space_group.transform_qq_xyz":{"_item.name":["_space_group.transform_Qq_xyz"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_examples.detail":["R3:r to R3:h","Pnnn:1 to Pnnn:2","Bbab:1 to Ccca:2"],"_item_examples.case":["-x/3+2y/3-z/3, -2x/3+y/3+z/3, x/3+y/3+z/3","x+1/4,y+1/4,z+1/4","z+1/2,x+1/2,y+1/2"],"_item_description.description":["              This item specifies the transformation (Q,q) of the atomic\n               coordinates from the setting used in the CIF [(x,y,z) referred\n               to the basis vectors (a,b,c)] to the reference setting given in\n               _space_group.reference_setting [(x',y',z') referred to the\n               basis vectors (a',b',c')].\n\n               The value given in Jones-Faithful notation corresponds to the\n               rotational matrix Q combined with the origin shift vector q in\n               the expression:\n\n                   (x',y',z') = Q(x,y,z) + q.\n\n               Q is a pre-multiplication matrix of the column vector (x,y,z).\n               It is related to the inverse transformation (P,p) by:\n\n                   P = Q^-1^\n                   p = Pq = -(Q^-1^)q,\n\n               where the P and Q transformations are applied as follows:\n\n               atomic coordinates  (x',y',z') = Q(x,y,z) + q\n               Miller indices      (h',k',l') = (h,k,l)P\n               symmetry operations         W' = (Q,q)W(P,p)\n               basis vectors       (a',b',c') = (a,b,c)P + p\n\n               This item is given as a character string involving the\n               characters x, y and z with commas separating the expressions\n               for the x', y' and z' components. The numeric values may be\n               given as integers, fractions or real numbers. Multiplication\n               is implicit, division must be explicit. White space within\n               the string is optional."],"_item.type_code":["char"]},"space_group_symop":{"_category.id":["space_group_symop"],"_category.description":["              Contains information about the symmetry operations of the\n               space group."],"_category.mandatory_code":["no"],"_category_examples.detail":["\n    Example 1 - the symmetry operations for the space group P21/c."],"_category_examples.case":["    loop_\n    _space_group_symop.id\n    _space_group_symop.operation_xyz\n    _space_group_symop.operation_description\n      1    x,y,z              'identity mapping'\n      2    -x,-y,-z           'inversion'\n      3    -x,1/2+y,1/2-z\n                  '2-fold screw rotation with axis in (0,y,1/4)'\n      4    x,1/2-y,1/2+z\n                'c glide reflection through the plane (x,1/4,y)'"],"_category_key.name":["_space_group_symop.id"]},"_space_group_symop.generator_xyz":{"_item.name":["_space_group_symop.generator_xyz"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["no"],"_item_examples.case":["x,1/2-y,1/2+z"],"_item_examples.detail":["                                 c glide reflection through the plane (x,1/4,z)\n                                  chosen as one of the generators of the space\n                                  group"],"_item_description.description":["              A parsable string giving one of the symmetry generators of the\n               space group in algebraic form.  If W is a matrix representation\n               of the rotational part of the generator defined by the positions\n               and signs of x, y and z, and w is a column of translations\n               defined by the fractions, an equivalent position X' is\n               generated from a given position X by\n\n                         X' = WX + w.\n\n               (Note: X is used to represent the bold italic x in International\n               Tables for Crystallography Volume A, Section 5.)\n\n               When a list of symmetry generators is given, it is assumed\n               that the complete list of symmetry operations of the space\n               group (including the identity operation) can be generated\n               through repeated multiplication of the generators, that is,\n               (W3, w3) is an operation of the space group if (W2,w2) and\n               (W1,w1) [where (W1,w1) is applied first] are either operations\n               or generators and:\n\n                       W3 = W2 x W1\n                       w3 = W2 x w1 + w2.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["char"],"_item_default.value":["x,y,z"],"_item_related.related_name":["_space_group_symop.operation_xyz"],"_item_related.function_code":["alternate"]},"_space_group_symop.id":{"_item_description.description":["              An arbitrary identifier that uniquely labels each symmetry\n               operation in the list."],"_item_type.code":["char"],"_item.name":["_space_group_symop.id"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_symmetry_equiv_pos_site_id","_symmetry_equiv.id"],"_item_aliases.dictionary":["cif_core.dic","cif_mm.dic"],"_item_aliases.version":["1.0","1.0"]},"_space_group_symop.operation_description":{"_item.name":["_space_group_symop.operation_description"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["no"],"_item_description.description":["              An optional text description of a particular symmetry operation\n               of the space group."],"_item_type.code":["char"],"_item_dependent.dependent_name":["_space_group_symop.generator_xyz","_space_group_symop.operation_xyz"]},"_space_group_symop.operation_xyz":{"_item.name":["_space_group_symop.operation_xyz"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["no"],"_item_examples.case":["x,1/2-y,1/2+z"],"_item_examples.detail":["c glide reflection through the plane (x,1/4,z)"],"_item_description.description":["               A parsable string giving one of the symmetry operations of the\n                space group in algebraic form.  If W is a matrix representation\n                of the rotational part of the symmetry operation defined by the\n                positions and signs of x, y and z, and w is a column of\n                translations defined by the fractions, an equivalent position\n                X' is generated from a given position X by the equation:\n\n                          X' = WX + w.\n\n               (Note: X is used to represent the bold italic x in International\n               Tables for Crystallography Volume A, Section 5.)\n\n               When a list of symmetry operations is given, it is assumed\n               that the list contains all the operations of the space\n               group (including the identity operation) as given by the\n               representatives of the general position in International\n               Tables for Crystallography Volume A.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th. ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["char"],"_item_aliases.alias_name":["_symmetry_equiv_pos_as_xyz"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["1.0"],"_item_default.value":["x,y,z"],"_item_related.related_name":["_space_group_symop.generator_xyz"],"_item_related.function_code":["alternate"]},"_space_group_symop.sg_id":{"_item.name":["_space_group_symop.sg_id"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["no"],"_item_description.description":["               A child of _space_group.id allowing the symmetry operation\n                to be identified with a particular space group."],"_item_type.code":["numb"],"_item_linked.child_name":["_space_group_symop.sg_id"],"_item_linked.parent_name":["_space_group.id"]},"space_group_wyckoff":{"_category.id":["space_group_Wyckoff"],"_category.description":["              Contains information about Wyckoff positions of a space group.\n               Only one site can be given for each special position but the\n               remainder can be generated by applying the symmetry operations\n               stored in _space_group_symop.operation_xyz."],"_category.mandatory_code":["no"],"_category_examples.detail":["    Example 1 - this example is taken from the space group F d -3 c (No. 228,\n    origin choice 2).  For brevity only a selection of special positions\n    are listed.  The coordinates of only one site per special position can\n    be given in this item, but the coordinates of the other sites can be\n    generated using the symmetry operations given in the SPACE_GROUP_SYMOP\n    category."],"_category_examples.case":["    loop_\n    _space_group_Wyckoff.id\n    _space_group_Wyckoff.multiplicity\n    _space_group_Wyckoff.letter\n    _space_group_Wyckoff.site_symmetry\n    _space_group_Wyckoff.coord_xyz\n        1  192   h   1      x,y,z\n        2   96   g   ..2    1/4,y,-y\n        3   96   f   2..    x,1/8,1/8\n        4   32   b   .32    1/4,1/4,1/4"],"_category_key.name":["_space_group_Wyckoff.id"]},"_space_group_wyckoff.coords_xyz":{"_item.name":["_space_group_Wyckoff.coords_xyz"],"_item.category_id":["space_group_Wyckoff"],"_item.mandatory_code":["no"],"_item_examples.case":["x,1/2,0"],"_item_examples.detail":["coordinates of Wyckoff site with 2.. symmetry"],"_item_description.description":["              Coordinates of one site of a Wyckoff position expressed in\n               terms of its fractional coordinates (x,y,z) in the unit cell.\n               To generate the coordinates of all sites of this Wyckoff\n               position, it is necessary to multiply these coordinates by the\n               symmetry operations stored in _space_group_symop.operation_xyz."],"_item_type.code":["char"],"_item_default.value":["x,y,z"]},"_space_group_wyckoff.id":{"_item.name":["_space_group_Wyckoff.id"],"_item.category_id":["space_group_Wyckoff"],"_item.mandatory_code":["yes"],"_item_description.description":["              An arbitrary identifier that is unique to a particular Wyckoff\n               position."],"_item_type.code":["char"]},"_space_group_wyckoff.letter":{"_item.name":["_space_group_Wyckoff.letter"],"_item.category_id":["space_group_Wyckoff"],"_item.mandatory_code":["no"],"_item_description.description":["              The Wyckoff letter associated with this position, as given in\n               International Tables for Crystallography Volume A. The\n               enumeration value '\\a' corresponds to the Greek letter 'alpha'\n               used in International Tables.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["char"],"_item_enumeration.value":["a","b","c","d","e","f","g","h","i","j","k","l","m","n","o","p","q","r","s","t","u","v","w","x","y","z","\\a"]},"_space_group_wyckoff.multiplicity":{"_item.name":["_space_group_Wyckoff.multiplicity"],"_item.category_id":["space_group_Wyckoff"],"_item.mandatory_code":["no"],"_item_description.description":["              The multiplicity of this Wyckoff position as given in\n               International Tables Volume A.  It is the number of equivalent\n               sites per conventional unit cell.\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["numb"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"]},"_space_group_wyckoff.sg_id":{"_item.name":["_space_group_Wyckoff.sg_id"],"_item.category_id":["space_group_Wyckoff"],"_item.mandatory_code":["no"],"_item_description.description":["               A child of _space_group.id allowing the Wyckoff position\n                to be identified with a particular space group."],"_item_type.code":["char"],"_item_linked.child_name":["_space_group_Wyckoff.sg_id"],"_item_linked.parent_name":["_space_group.id"]},"_space_group_wyckoff.site_symmetry":{"_item.name":["_space_group_Wyckoff.site_symmetry"],"_item.category_id":["space_group_Wyckoff"],"_item.mandatory_code":["no"],"_item_examples.case":["2.22","42.2","2.."],"_item_examples.detail":["position 2b in space group No. 94, P 42 21 2","position 6b in space group No. 222, P n -3 n","              Site symmetry for the Wyckoff position 96f in space group No.\n               228, F d -3 c.  The site-symmetry group is isomorphic to the\n               point group 2 with the twofold axis along one of the {100}\n               directions."],"_item_description.description":["              The subgroup of the space group that leaves the point fixed.\n               It is isomorphic to a subgroup of the point group of the\n               space group. The site-symmetry symbol indicates the symmetry\n               in the symmetry direction determined by the Hermann-Mauguin\n               symbol of the space group (see International Tables for\n               Crystallography Volume A, Section 2.2.12).\n\n               Ref: International Tables for Crystallography (2002). Volume A,\n                    Space-group symmetry, edited by Th. Hahn, 5th ed.\n                    Dordrecht: Kluwer Academic Publishers."],"_item_type.code":["char"]}}}}},"cif_twinning.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"on_this_dictionary":{"_dictionary_name":["cif_twinning.dic"],"_dictionary_version":["1.0"],"_dictionary_update":["2014-02-14"],"_dictionary_history":["\n    2012-07-25 Created from Victor Young's draft text. JRH\n    2012-08-20 Added category definitions and corrected _list for\n               _twin_lattice_type. JRH\n    2012-08-21 cosmetic changes such as arranging the items\n               alphabetically and added queries for VY. I.D.Brown\n    2012-08-28 Inserted changes from V. Young as per I.D. Brown's\n               comments; removed _example_detail for twin category; corrected\n               _list_reference for _refln_ category; added explanation for\n               _refln_F_squared_ . JRH\n    2012-08-31 Added _twin_special_details with example from VY. JRH\n    2013-01-17 Corrected equation defining F_calc. JRH\n    2013-01-18 Moved _refln_ items into separate _twin_refln category and\n               rewrote definitions for clarity.\n    2013-03-13 Added missing _twin_refln_index_ . JRH\n    2013-03-25 IDB: Added enumeration range to\n               _twin_individual__mass_fraction_refined and rewrote\n               the definition\n               Rewrote the definition of _twin_individual_twin_matrix\n               Raised queries about what the _twin_refln category\n               is actually recording.\n    2013-05-09 JRH: corrected _twin_refln_F_calc equation; added\n               _list_reference to _twin_refln_h, *_k, *_l definition;\n               fiddled with _twin_individual_twin_id definition text\n    2013-06-26 JRH,VY: added further example to TWIN category\n    2013-06-26 some syntax and formatting errors corrected (BM)\n    2013-06-27 IDB Changed  _twin_refln_observed_status to\n               _twin_refln_include_status\n               Added the twin_contibution category\n               Reworked the twin_refln category to change the list reference\n                to _twin_refln_datum_id (name changed from _*_datum_index\n               Made some improvements to the definitions.\n               Converted space group symbols to CIF conventions\n               Arranged items in alphabetic order to conform\n                to other dictonaries.\n    2013-07-11 JRH edited examples to reflect proposed changes from IDB\n    2013-07-29 VGY modified examples to comply with IDB's suggested changes\n               (see below). These are within comments, but not yet integrated\n               into the text of the document. Added nmt for non-merohedral\n               twin into data_twin_lattice_type. Somehow this was removed.\n    2013-08-16 VGY made corrections as directed by JH in examples 2 and 3.\n               Removed work for these examples from commented text and\n               integrated into document. Updated example 1 to include explicit\n               _twin_contribution items for individual 2.\n    2013-09-02 JRH edited in latest examples from VGY after email discussion\n    2013-09-03 JRH: move lattice_twin_type into twin_individual category; add\n               'ref' lattice twin type. Changed _twin_contribution_twin_id to\n               _twin_contribution_individual_id\n    2013-09-03 VGY: improve example to include single-contributor reflections\n               coming from different individuals.\n    2013-09-13 IDB: Changed _refln_twin to _twin_refln,\n               improved wording of some definitions, corrected syntax errors,\n               added _twin_refln_include_status,\n               removed '_mandatory yes' from _twin_refln_index_\n               Rearranged the order of items in some examples to put the\n               list reference first.\n    2013-11-13 IDB: Following comments from Tony Linden and George Sheldrick\n               an alternative version of twin_refln is proposed.\n               If this is adopted _twin_contribution would be dropped.\n    2013-12-04 IDB: The alternative twin_refln is adopted and\n               twin_contribution is deleted.\n    2012-12-04 Minor spelling corrections,removal of old twin_contribution\n               material and example clarification added. VGY\n    2012-12-05 IDB: Made changes in the description of the example\n               under the twin category to reflect the deletion\n               of the twin_contribution category.\n               Removed '_twin_contribution_individual_id' from\n               _link_list_child in the definition of _twin_individual_id.\n               Modified the description of the twin_refln category\n               to reflect the merging of twin_contribution with twin_refln.\n               Added r to enumeration list of _twin_refln_include_status.\n   2014-02-14  BMcM and NJA: minor editing for clean release version"]},"twin_[]":{"_name":["_twin_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["    Data items in the TWIN category record general details about\n     the nature of the twinning in the sample.\n     Terminology for twin dataname definitions was taken directly from:\n     \"International Union of Crystallography Commission on Mathematical\n     and Theoretical Crystallography Research themes: Crystal twinning\"\n     by Massimo Nespolo, February 3, 2009.\n     http://www.crystallography.fr/mathcryst/twins.htm ."],"_example":["\n    _twin_formation_mechanism         gt\n    _twin_dimensionality              triperiodic\n    _twin_morphology                  polysynthetic\n    _twin_special_details\n    ;        This is an example of a twin in space group P 32\n             by the 2 x,x,0 twin operation.\n    ;\n\n    loop_\n       _twin_individual_id\n       _twin_individual_mass_fraction_refined\n       _twin_individual_twin_lattice_type\n       _twin_individual_twin_matrix_11\n       _twin_individual_twin_matrix_12\n       _twin_individual_twin_matrix_13\n       _twin_individual_twin_matrix_21\n       _twin_individual_twin_matrix_22\n       _twin_individual_twin_matrix_23\n       _twin_individual_twin_matrix_31\n       _twin_individual_twin_matrix_32\n       _twin_individual_twin_matrix_33\n          1 0.545(2) ref   1  0  0  0  1  0  0  0  1\n          2 0.455(2) mt_II 0  1  0  1  0  0  0  0 -1\n\n    loop_\n       _twin_refln_datum_id\n       _twin_refln_individual_id\n       _twin_refln_index_h\n       _twin_refln_index_k\n       _twin_refln_index_l\n       _twin_refln_F_squared_calc\n       _twin_refln_F_squared_meas\n       _twin_refln_F_squared_sigma\n       _twin_refln_include_status\n          1    1  -1   1 -32     40.17     55.86      7.39 o\n          1    2   1  -1  32     40.17     55.86      7.39 o\n          2    1   0   1 -32    125.83    145.63      9.36 o\n          2    2   1   0  32    125.83    145.63      9.36 o\n          3    1   1   1 -32     10.33     30.89      7.39 o\n          3    2   1   1  32     10.33     30.89      7.39 o\n          4    1  -3   2 -32     28.26     26.84      9.47 o\n          4    2   2  -3  32     28.26     26.84      9.47 o\n          5    1  -2   2 -32      4.31     13.21      9.78 o\n          5    2   2  -2  32      4.31     13.21      9.78 o\n          6    1  -1   2 -32     10.71     17.48      9.88 o\n          6    2   2  -1  32     10.71     17.48      9.88 o\n          7    1   0   2 -32     13.94     37.66     10.51 o\n          7    2   2   0  32     13.94     37.66     10.51 o\n          8    1   1   2 -32     58.60     75.41      9.88 o\n          8    2   2   1  32     58.60     75.41      9.88 o\n          9    1  -2   3 -32     27.75     41.40      8.01 o\n          9    2   3  -2  32     27.75     41.40      8.01 o\n         10    1  -1   3 -32     59.22     65.53      8.11 o\n         10    2   3  -1  32     59.22     65.53      8.11 o\n"],"_example_detail":["\n The twinning example presented here shows twinning by merohedry for\n a trigonal crystal system. The simulated space group is P 32 2 1, but\n the true space group is P 32. The twin operation chosen is 2: x, x, 0 in\n P 32 2 1 corresponding to operation (by rows) 0, 1, 0 / 1, 0, 0 / 0, 0, -1\n [see Table 11.2.2.1 of International Tables for Crystallography\n (2005), Vol. A].\n\n The TWIN_REFLN loop gives the properties of each diffraction peak\n (identified by _twin_refln_datum_id) which is indexed\n to both the twin individuals.\n\n In each of the loops shown in this example the first items on a line\n are the list reference.  While the list reference must be present\n in every loop, it is not necessary that it should be declared as the\nfirst item in the loop."]},"twin_dimensionality":{"_name":["_twin_dimensionality"],"_category":["twin"],"_type":["char"],"_list":["no"],"_enumeration":["triperiodic","diperiodic","monoperiodic"],"_enumeration_detail":["common lattice in three dimensions","common lattice in two dimensions","common lattice in one dimension"],"_definition":["\n   The degree of overlap between the twin lattices.\n   Most twin lattice symmetry (TLS) and twin lattice quasi-symmetry (TLQS)\n   twins as defined by Donnay and Donnay will be triperiodic.\n\n   Reference: Donnay, G. & Donnay, J. D. H. (1974). Can. Mineral. 12, 422-425."]},"twin_formation_mechanism":{"_name":["_twin_formation_mechanism"],"_category":["twin"],"_type":["char"],"_list":["no"],"_enumeration":["gt","tt","mt"],"_enumeration_detail":["growth twin formed during crystal growth","transformation twin formed during phase transition","mechanical twin formed as a result of mechanical action"],"_definition":["\n     A description of the method of twin formation."]},"twin_morphology":{"_name":["_twin_morphology"],"_category":["twin"],"_type":["char"],"_list":["no"],"_enumeration":["contact","penetration","simple","polysynthetic","cyclic"],"_enumeration_detail":["separated by a surface","sharing a volume","individuals are not repeated","individuals repeat in approximately linear arrangement","individuals repeat in closed edifice"],"_definition":["\n The physical relationship of the different twins to one another."]},"twin_special_details":{"_name":["_twin_special_details"],"_category":["twin"],"_type":["char"],"_list":["no"],"_example":["   Individuals 3 and 4 arise from form (I) following an\n    enantiotropic phase transition by sudden cooling in\n    a cryostat to 173K."],"_definition":["\n    Information about twinning in the sample not contained in other data items."]},"twin_individual_[]":{"_name":["_twin_individual_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["        Data items in the TWIN_INDIVIDUAL category describe properties\n         of each twinned individual, and the symmetry relationships\n         between the individuals."]},"twin_individual_id":{"_name":["_twin_individual_id"],"_category":["twin_individual"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_child":["_twin_refln_individual_id"],"_definition":["\n      The unique identifier for this twin individual.\n      The twin for which _twin_individual_twin_matrix_\n      is the identity matrix is called the reference twin.\n      It is recommended that the reference twin be labelled '1'."]},"twin_individual_mass_fraction_refined":{"_name":["_twin_individual_mass_fraction_refined"],"_category":["twin_individual"],"_type":["numb"],"_type_conditions":["esd"],"_list":["yes"],"_list_reference":["_twin_individual_id"],"_enumeration_range":["0:1.0"],"_definition":["\n      The refined mass fraction of this twin individual; the sum\n      of all mass fractions must equal unity within the limits of\n      experimental uncertainty."]},"twin_individual_twin_lattice_type":{"_name":["_twin_individual_twin_lattice_type"],"_category":["twin"],"_type":["char"],"_list":["yes"],"_enumeration":["ref","mt_I","mt_II","mt_I+II","rmt","pmt","rpmt","nmt"],"_enumeration_detail":["reference twin","merohedral class I (simple inversion)","merohedral class II (mirror or twofold)","class I and II simultaneously present","reticular merohedral","pseudo-merohedral","reticular pseudo-merohedral","non-merohedral"],"_definition":["\n       Identification of the symmetry relationships between the\n       twin lattices as described in International Tables\n       for Crystallography (2004), Vol. C, Chapter 1.3.\n       The twin with the identity matrix should be denoted as 'ref'."]},"twin_individual_twin_matrix_":{"_name":["_twin_individual_twin_matrix_11","_twin_individual_twin_matrix_12","_twin_individual_twin_matrix_13","_twin_individual_twin_matrix_21","_twin_individual_twin_matrix_22","_twin_individual_twin_matrix_23","_twin_individual_twin_matrix_31","_twin_individual_twin_matrix_32","_twin_individual_twin_matrix_33"],"_category":["twin_individual"],"_type":["numb"],"_list":["yes"],"_list_reference":["_twin_individual_id"],"_definition":["\n     Elements of the matrix U that multiplies the Miller indices h,k,l\n     of the reference twin to give the Miller indices h',k',l',\n     of the twin specified by _twin_individual_id\n\n                         (h' k' l') = U (h k l )\n\n     It follows that the reference twin must have U = I, the identity matrix."]},"twin_refln_[]":{"_name":["_twin_refln_[]"],"_category":["category_overview"],"_type":["null"],"_definition":["\n    Items in the TWIN_REFLN category tabulate the calculated values of F^2^\n    for each peak observed in the diffraction pattern,\n    together with the measured value of F^2^.\n    The calculated F^2^ for an observed peak is a weighted sum\n    of the contribution of all the twin components.\n    The calculated structure factor for each twin contribution can also\n    be given."],"_example":["\n  loop_\n     _twin_refln_datum_id\n     _twin_refln_individual_id\n     _twin_refln_index_h\n     _twin_refln_index_k\n     _twin_refln_index_l\n     _twin_refln_F_squared_meas\n     _twin_refln_F_squared_sigma\n     _twin_refln_include_status\n\n   1  1   1   0   0             1.03      0.18 o\n   1  3   1   0   0             1.03      0.18 o\n   2  1   2   0   0          1290.01     55.59 o\n   2  3   2   0   0          1290.01     55.59 o\n   3  1   3   0   0             2.59      0.42 o\n   3  3   3   0   0             2.59      0.42 o\n   4  1   4   0   0            30.98      1.47 o\n   4  3   4   0   0            30.98      1.47 o\n   5  1   5   0   0             1.97      0.96 o\n   5  3   5   0   0             1.97      0.96 o\n   6  1   6   0   0             1.55      1.14 o\n   6  2   6   1   2             1.55      1.14 o\n   6  3   6   0   0             1.55      1.14 o\n   6  4   6   1   2             1.55      1.14 o\n   7  1  -6   1   0             0.47      1.06 o\n   7  2   6   2   2             0.47      1.06 o","\n  loop_\n     _twin_refln_datum_id\n     _twin_refln_individual_id\n     _twin_refln_index_h\n     _twin_refln_index_k\n     _twin_refln_index_l\n     _twin_refln_F_squared_calc\n     _twin_refln_F_squared_meas\n     _twin_refln_F_squared_sigma\n     _twin_refln_include_status\n\n   620   1   1  -6  -3      200.22      207.88      3.35 o\n   621   1  -1   6   3      225.34      224.15      3.62 o\n   622   2  -1   6   3      184.64      196.34      3.95 o\n   623   1  -1  -6  -3      173.28      181.13      3.06 o\n   624   2  -1  -6  -3      143.40      152.05      2.78 o\n   625   1   1   6   3      204.45      204.38      4.48 o\n   625   2   3  -6   1      204.45      204.38      4.48 o\n   626   1   3  -6  -3      240.97      241.19      3.75 o\n   626   2  -3   6   3      240.97      241.19      3.75 o\n   627   1   3   6   3      288.54      281.53      4.31 o\n   627   2  -3  -6  -3      288.54      281.53      4.31 o\n   628   1  -5  -6  -3      179.56      176.35      5.36 o\n   628   2  -3   6   5      179.56      176.35      5.36 o\n   629   1   5   6   3      235.04      238.84      4.06 o\n   629   2  -5  -6  -3      235.04      238.84      4.06 o"],"_example_detail":["\n   This partial listing describes seven observed diffraction peaks\n   in a four-individual twin by non-merohedry. The reference individual\n   is 1. Reflections from the other three individuals 2, 3 and 4 are\n   present only if these cannot be experimentally separated from the\n   reference individual.","\n This example is taken from Colombo Young & Gladfelter\n [Inorg. Chem. (2000), 39, 4621-4624].\n Two structures of nitronium tetranitratogallate\n are reported as a result of an enantiotropic phase transition.\n The higher-temperature phase is in the tetragonal space group I-4,\n while the lower-temperature phase is a twin by non-merohedry\n in space group I2.\n The individuals are enantiomorphic as a result of the phase transition.\n In the listing it is clear that datums 620-624 do not contain\n overlapping reflections, whereas datums 625-629 contain contributions\n from both twins."]},"twin_refln_datum_id":{"_name":["_twin_refln_datum_id"],"_category":["twin_refln"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_definition":["\n     This item serves to identify an observed diffraction peak.\n     It may include contributions from one or more twin components\n     and so may appear more than once in the list.\n     The values of _twin_refln_F_squared_calc and\n     _twin_refln_F_squared_meas indexed by\n     _twin_refln_datum_id include the contributions from all the twins.\n     The diffraction peak is indexed by\n     _twin_refln_index_h, *_k and *_l referred to the cell of\n     the twin component identified by _twin_refln_individual_id.\n\n     The list reference includes both _twin_refln_datum_id and\n     _twin_refln_individual_id.  The combination of these two items\n     may only appear once in a list."]},"twin_refln_f_squared_calc":{"_name":["_twin_refln_F_squared_calc"],"_category":["twin_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_twin_refln_datum_id","_twin_refln_individual_id"],"_definition":["\n\n        Calculated value for the overall squared structure factors (in\n        electrons squared for X-ray diffraction) arising from all\n        the twin contributions to the peak defined by _twin_refln_datum_id.\n        The total contribution from all twins to a single observed\n        reflection is modelled according to the method of Pratt, Coyle\n        and Ibers as follows:\n\n        _twin_refln_F_squared_calc = osf * Sum (mf * _refln_F_squared_calc)\n\n        where osf is the overall scale factor,\n        mf is the mass fraction,\n        and the sum is taken over all the twin components that contribute\n        to this diffraction peak.\n\n        Reference: Pratt, C. S., Coyle, B. A. & Ibers, J. A. (1971).\n        J. Chem. Soc. A, pp. 2146-2151."]},"twin_refln_f_squared_calc_individual":{"_name":["_twin_refln_F_squared_calc_individual"],"_category":["twin_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_twin_refln_datum_id","_twin_refln_individual_id"],"_definition":["\n\n        Contribution of the twin identified by _twin_refln_individual_id\n        to _twin_refln_F_squared_calc.\n\n        _twin_refln_F_squared_calc_individual = osf * mf * _refln_F_squared_calc\n\n        where osf is the overall scale factor, mf is the mass factor.\n        For X-ray diffraction the units are electrons squared.\n"]},"twin_refln_f_squared_meas":{"_name":["_twin_refln_F_squared_meas"],"_category":["twin_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_twin_refln_datum_id","_twin_refln_individual_id"],"_definition":["\n         The observed value F^2^ of the peak referenced by\n         _twin_refln_datum_id. This is typically the observed peak\n         intensity after Lorentz and polarization corrections."]},"twin_refln_f_squared_sigma":{"_name":["_twin_refln_F_squared_sigma"],"_category":["twin_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_twin_refln_datum_id","_twin_refln_individual_id"],"_definition":["\n            Standard uncertainty of _twin_refln_F_squared_meas"]},"twin_refln_include_status":{"_name":["_twin_refln_include_status"],"_category":["twin_refln"],"_type":["char"],"_list":["yes"],"_list_reference":["_twin_refln_datum_id","_twin_refln_individual_id"],"_enumeration":["o","<","-","x","r","h","l"],"_enumeration_detail":["            (lower-case letter o for 'observed')\n             satisfies _refine_ls_d_res_high\n             satisfies _refine_ls_d_res_low\n             exceeds _reflns_threshold_expression","            satisfies _refine_ls_d_res_high\n             satisfies _refine_ls_d_res_low\n             does not exceed _reflns_threshold_expression","systematically absent reflection","unreliable measurement -- not used","removed from the refinement for other reasons","does not satisfy _refine_ls_d_res_high","does not satisfy _refine_ls_d_res_low"],"_enumeration_default":["o"],"_definition":["\n    A symbol indicating how the reflection is treated during refinement."]},"twin_refln_index_":{"_name":["_twin_refln_index_h","_twin_refln_index_k","_twin_refln_index_l"],"_category":["twin_refln"],"_type":["numb"],"_list":["yes"],"_list_reference":["_twin_refln_datum_id","_twin_refln_individual_id"],"_definition":["\n     Miller indices of a reflection from the twin component\n     labelled by _twin_refln_individual_id.\n     The values of the Miller indices must correspond\n     to the cell defined for this twin component."]},"twin_refln_individual_id":{"_name":["_twin_refln_individual_id"],"_category":["twin_refln"],"_type":["char"],"_list":["yes"],"_list_mandatory":["yes"],"_list_link_parent":["_twin_individual_id"],"_list_reference":["_twin_refln_datum_id","_twin_refln_individual_id"],"_definition":["\n      The unique identifier of the twin individual\n      whose Miller indices are given in _twin_refln_index_.\n      The ID must match a _twin_individual_id in the\n      TWIN_INDIVIDUAL category.\n\n     The list reference includes both _twin_refln_datum_id and\n     _twin_refln_individual_id.  The combination of these two items\n     may only appear once in a list."]}}},"cifdic.register":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"validation_dictionaries":{"_cifdic_dictionary.name":["cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core.dic","cif_core_restraints.dic","cif_core_restraints.dic","cif_pd.dic","cif_pd.dic","cif_pd.dic","cif_ms.dic","cif_ms.dic","cif_ms.dic","cif_rho.dic","cif_rho.dic","cif_rho.dic","cif_mm.dic","cif_mm.dic","cif_mm.dic","mmcif_std.dic","mmcif_std.dic","cif_img.dic","cif_img.dic","cif_img.dic","cif_img.dic","cif_sym.dic","cif_sym.dic","cif_sym.dic","cif_twinning.dic","cif_twinning.dic","cif_compat.dic","cif_compat.dic","cif_iucr.dic","cif_iucr.dic","cif_iucr.dic","cif_iucr.dic","cif_iucr.dic","cif_ccdc.dic","cif_ccdc.dic","ddl1.dic","ddl_core.dic","ddl_core_1.4.dic","ddl_core_1.4.1.dic","ddl2.dic","ddl_core_2.1.1.dic","ddl_core_2.1.3.dic","ddl_core_2.1.6.dic","mmcif_ddl.dic","mmcif_ddl_2.1.6.dic","DDLm.dic","DDLm.dic","templ_enum.cif","templ_enum.cif","cif_register.dic","cif_register.dic"],"_cifdic_dictionary.version":[false,"1.0","2.0","2.0.1","2.1","2.2","2.3","2.3.1","2.4","2.4.1","2.4.2","2.4.3","2.4.4","2.4.5",false,"1.0",false,"1.0","1.0.1",false,"1.0","1.0.1",false,"1.0","1.0.1",false,"1.0","2.0.03",false,"2.0.09",false,"1.0","1.3.1","1.3.2",false,"1.0","1.0.1",false,"1.0",false,"1.0",false,"1.0","1.1","1.1.1","1.2",false,"1.3",false,false,false,false,false,false,false,false,false,false,false,"3.11.09",false,"1.4.03",false,"1.0"],"_cifdic_dictionary.ddl_compliance":["1.4.1",false,"1.4","1.4","1.4","1.4","1.4","1.4.1","1.4.1","1.4.1","1.4.1","1.4.1","1.4.1","1.4.1","1.4.1","1.4.1","1.4","1.4","1.4","1.4","1.4","1.4","1.4","1.4","1.4","2.1.2","2.1.2","2.1.3","2.1.6","2.1.6","2.1.3","2.1.3","2.1.3","2.1.3","2.1.3","2.1.3","2.1.3","1.4.1","1.4.1","1.4","1.4","1.4.1","1.4","1.4.1","1.4.1","1.4.1","1.4.1","1.4.1","1.4.1","1.4.1","1.4","1.4.1","2.1.6","2.1.1","2.1.3","2.1.6","2.1.6","2.1.6",false,"3.11.09",false,"3.11.04","1.4","1.4"],"_cifdic_dictionary.reserved_prefix":[false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false],"_cifdic_dictionary.date":[false,"1991-09-20","1996-11-27","1997-01-20","1999-03-24","2001-01-11","2003-10-04","2005-06-27","2008-03-10","2010-06-29","2011-04-26","2012-05-16","2014-05-20","2014-11-21",false,"2011-03-09",false,"1997-10-29","2005-06-14",false,"2002-03-04","2005-06-16",false,"2003-08-19","2005-06-14",false,"1997-10-14","2000-11-09",false,"2005-06-27",false,"2000-12-21","2003-08-13","2005-06-25",false,"2001-12-15","2005-06-17",false,"2014-02-14",false,"1997-01-22",false,"2003-11-17","2011-06-24","2011-07-04","2014-07-09",false,"2014-05-12",false,false,"1995-05-16","2005-06-29",false,"1995-09-26","2000-10-16","2004-04-15",false,"2004-04-15",false,"2015-05-07",false,"2014-06-09",false,"2005-06-24"],"_cifdic_dictionary.url":["ftp://ftp.iucr.org/pub/cifdics/cif_core.dic","ftp://ftp.iucr.org/pub/cifdics/cifdic.C91","ftp://ftp.iucr.org/pub/cifdics/cifdic.C94","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.0.1.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.1.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.2.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.3.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.3.1.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.4.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.4.1.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.4.2.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.4.3.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.4.4.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_2.4.5.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_restraints.dic","ftp://ftp.iucr.org/pub/cifdics/cif_core_restraints_1.0.dic","ftp://ftp.iucr.org/pub/cifdics/cif_pd.dic","ftp://ftp.iucr.org/pub/cifdics/cif_pd_1.0.dic","ftp://ftp.iucr.org/pub/cifdics/cif_pd_1.0.1.dic","ftp://ftp.iucr.org/pub/cifdics/cif_ms.dic","ftp://ftp.iucr.org/pub/cifdics/cif_ms_1.0.dic","ftp://ftp.iucr.org/pub/cifdics/cif_ms_1.0.1.dic","ftp://ftp.iucr.org/pub/cifdics/cif_rho.dic","ftp://ftp.iucr.org/pub/cifdics/cif_rho_1.0.dic","ftp://ftp.iucr.org/pub/cifdics/cif_rho_1.0.1.dic","ftp://ftp.iucr.org/pub/cifdics/cif_mm.dic","ftp://ftp.iucr.org/pub/cifdics/cif_mm_1.0.dic","ftp://ftp.iucr.org/pub/cifdics/cif_mm_2.0.03.dic","ftp://ftp.iucr.org/pub/cifdics/mmcif_std.dic","ftp://ftp.iucr.org/pub/cifdics/cif_mm_2.0.09.dic","ftp://ftp.iucr.org/pub/cifdics/cif_img.dic","ftp://ftp.iucr.org/pub/cifdics/cif_img_1.0.dic","ftp://ftp.iucr.org/pub/cifdics/cif_img_1.3.1.dic","f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CIF Dictionary","Original Core CIF Dictionary","Original Core CIF Dictionary","Core CIF Dictionary","Core CIF Dictionary","Core CIF Dictionary","Core CIF Dictionary","Core CIF Dictionary","Core CIF Dictionary","Core CIF Dictionary","Core CIF Dictionary","Core CIF Dictionary","Core CIF Dictionary","Core CIF Dictionary","Core CIF extension Dictionary of restraints and constraints","Core CIF extension Dictionary of restraints and constraints","Powder CIF Dictionary","Powder CIF Dictionary","Powder CIF Dictionary","Modulated structures CIF Dictionary","Modulated structures CIF Dictionary","Modulated structures CIF Dictionary","Modulated structures CIF Dictionary","Electron density CIF Dictionary","Electron density CIF Dictionary","Macromolecular CIF Dictionary","Macromolecular CIF Dictionary","Macromolecular CIF Dictionary","Macromolecular CIF Dictionary","Macromolecular CIF Dictionary","Image CIF Dictionary","Image CIF Dictionary","Image CIF Dictionary","Image CIF Dictionary","Symmetry CIF Dictionary","Symmetry CIF Dictionary","Symmetry CIF Dictionary","Twinning CIF Dictionary","Twinning CIF Dictionary","Legacy CIF Dictionary of deprecated terms","Legacy CIF Dictionary of deprecated terms","Private data items used by the IUCr in journal publishing","Private data items used by the IUCr in journal publishing","Private data items used by the IUCr in journal publishing","Private data items used by the IUCr in journal publishing","Private data items used by the IUCr in journal publishing","Private data items used by the Cambridge Crystallographic Data Centre","Private data items used by the Cambridge Crystallographic Data Centre","Non-relational dictionary definition language","Non-relational dictionary definition language","Non-relational dictionary definition language","Non-relational dictionary definition language","Non-relational dictionary definition language","Relational dictionary definition language","Relational dictionary definition language","Relational 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AFPC\n  1991-06-25  Adjustments and refinement for CIF applications. SRH\n  1991-09-02  Further refinements prior to \"cifdic.c91\". SRH\n  1993-05-10  Additions arising from discussions with Phil Bourne,\n                 Tony Cook, Brian McMahon. SRH\n  1993-05-11  Further adjustments and Cyclops tests. SRH\n  1993-05-14  Proposed additional changes. PEB\n  1993-05-17  Further adjustments. SRH\n  1993-06-01  Refinements and additions. SRH\n  1993-07-19  Some tidying up. SRH\n  1993-08-10  Final checks before Beijing. SRH\n  1993-12-12  Following the Cambridge meeting with FHA and AFPC. SRH\n  1993-12-16  Following discussions with Brian McMahon in Chester. SRH\n  1993-12-17  Further adjustments. SRH\n  1994-02-18  Add _include_file provisions. SRH\n  1994-08-08  Install _type_construct definitions and apply. SRH\n  1994-08-24  Adjustments following Brian McMahon's comments. SRH\n  1994-11-16  Changes following Brussels workshop. SRH\n  1995-05-16  Changes to _units definitions. SRH\n  2005-02-09  Minor corrections to spelling and punctuation. Reference\n              to REGEX specifications updated. NJA\n  2005-06-11  Structural change to rationalise DDL1 dictionary against\n              specification documents in IT Vol. G. Initial global_ block\n              removed, \"_enumeration_default none\" added to definition of\n              _type_conditions and \"_enumeration_default .*\" to definition\n              of _type_construct. BMcM\n  2005-06-20  Minor corrections to reflect proof corrections for Chapter\n              4.9 of IT Vol. G. NJA\n  2005-06-29  Allow use of 'su' as synonym for 'esd' in _type_conditions\n              and describe 'esd' as 'deprecated'. BMcM"]},"category":{"_definition":["              Character string which identifies the natural grouping of data\n               items to which the specified data item belongs. If the data\n               item belongs in a looped list, then it must be grouped only with\n               items from the same category, but there may be more than one\n               looped list of the same category provided that each loop has its\n               own independent reference item (see _list_reference)."],"_name":["_category"],"_category":["category"],"_type":["char"]},"definition":{"_definition":["              The text description of the defined item."],"_name":["_definition"],"_category":["definition"],"_type":["char"]},"dictionary_history":{"_definition":["              A chronological record of the changes to the dictionary file\n               containing the definition. Normally this item is stored in the\n               separate data block labelled data_on_this_dictionary."],"_name":["_dictionary_history"],"_category":["dictionary"],"_type":["char"]},"dictionary_name":{"_definition":["              The name string which identifies the generic identity of\n               the dictionary. The standard construction for these names is\n                       <application code>_<dictionary version>.dic\n               Normally this item is stored in the separate data block\n               labelled data_on_this_dictionary."],"_name":["_dictionary_name"],"_category":["dictionary"],"_type":["char"],"_example":["ddl_core.dic","cif_core.dic"]},"dictionary_update":{"_definition":["              The date that the dictionary was last updated.\n               Normally this item is stored in the separate data block\n               labelled data_on_this_dictionary."],"_name":["_dictionary_update"],"_category":["dictionary"],"_type":["char"],"_type_construct":["(_chronology_year)-(_chronology_month)-(_chronology_day)"]},"dictionary_version":{"_definition":["              The dictionary version number. Version numbers cannot decrease\n               with updates. Normally this item is stored in the separate data\n               block labelled data_on_this_dictionary."],"_name":["_dictionary_version"],"_category":["dictionary"],"_type":["numb"]},"enumeration":{"_definition":["              Permitted value(s) for the defined item."],"_name":["_enumeration"],"_category":["enumeration"],"_type":["char"],"_list":["both"],"_list_mandatory":["yes"]},"enumeration_default":{"_definition":["              The default value for the defined item if it is not specified\n               explicitly. If a data value is not declared, the default is\n               assumed to be the \"most likely\" or \"natural\" value."],"_name":["_enumeration_default"],"_category":["enumeration_default"],"_type":["char"]},"enumeration_detail":{"_definition":["              A description of the permitted value(s) for the defined item, as\n               identified by _enumeration."],"_name":["_enumeration_detail"],"_category":["enumeration"],"_type":["char"],"_list":["both"],"_list_reference":["_enumeration"]},"enumeration_range":{"_definition":["              The range of values permitted for a defined item. This can\n               apply to 'numb' or 'char' items which have a preordained\n               sequence (e.g. numbers or alphabetical characters).\n               The minimum value 'min' and maximum value 'max' are separated\n               by a colon character. If 'max' is omitted, then the item can\n               have any permitted value greater than or equal to 'min'."],"_name":["_enumeration_range"],"_category":["enumeration_range"],"_type":["char"],"_type_construct":["(_sequence_minimum):((_sequence_maximum)?)"],"_example":["-4:10","a:z","B:R","0:"]},"example":{"_definition":["              An example value of the defined item."],"_name":["_example"],"_category":["example"],"_type":["char"],"_list":["both"],"_list_mandatory":["yes"]},"example_detail":{"_definition":["              A description of an example value for the defined item."],"_name":["_example_detail"],"_category":["example"],"_type":["char"],"_list":["both"],"_list_reference":["_example"]},"list":{"_definition":["              Signals whether the defined item is declared in a looped list."],"_name":["_list"],"_category":["list"],"_type":["char"],"_enumeration":["yes","no","both"],"_enumeration_detail":["can only be declared in a looped list","cannot be declared in a looped list","declaration in a looped list optional"],"_enumeration_default":["no"]},"list_level":{"_definition":["              Specifies the level of the loop structure in which a defined\n               item with the attribute _list 'yes' or 'both' must be declared."],"_name":["_list_level"],"_category":["list"],"_type":["numb"],"_enumeration_range":["1:"],"_enumeration_default":["1"]},"list_link_child":{"_definition":["              Identifies data item(s) by name which must have a value which\n               matches that of the defined item. These items are referred to\n               as \"child\" references because they depend on the existence\n               of the defined item."],"_name":["_list_link_child"],"_category":["list_link_child"],"_type":["char"],"_list":["both"]},"list_link_parent":{"_definition":["              Identifies a data item by name which must have a value which\n               matches that of the defined item, and which must be present in\n               the same data block as the defined item. This provides for a\n               reference to the \"parent\" data item."],"_name":["_list_link_parent"],"_category":["list_link_parent"],"_type":["char"],"_list":["both"]},"list_mandatory":{"_definition":["               Signals whether the defined item must be present in the loop\n                structure containing other items of the designated _category.\n                This property is transferrable to another data item which is\n                identified by _related_item and has _related_function set as\n                'alternate'."],"_name":["_list_mandatory"],"_category":["list"],"_type":["char"],"_enumeration":["yes","no"],"_enumeration_detail":["required item in this category of looped list","optional item in this category of looped list"],"_enumeration_default":["no"]},"list_reference":{"_definition":["              Identifies the data item, or items, which must be present\n               (collectively) in a looped list with the defined data item\n               for the loop structure to be valid. The data item(s)\n               identified by _list_reference provide a unique access code\n               to each loop packet. Note that this property may be\n               transferred to another item with _related_function 'alternate'."],"_name":["_list_reference"],"_category":["list_reference"],"_type":["char"],"_list":["both"]},"list_uniqueness":{"_definition":["              Identifies data items which, collectively, must have unique\n               values for the loop structure of the designated _category items\n               to be valid. This attribute is specified in the\n               definition of a data item with _list_mandatory set to 'yes'."],"_name":["_list_uniqueness"],"_category":["list_uniqueness"],"_type":["char"],"_list":["both"]},"name":{"_definition":["              The data name(s) of the defined item(s). If data items are\n               closely related or represent an irreducible set, their names\n               may be declared as a looped sequence in the same definition."],"_name":["_name"],"_category":["name"],"_type":["char"],"_list":["both"],"_example":["_atom_site_label","_atom_attach_all   _atom_attach_ring","_index_h   _index_k   _index_l","_matrix_11 _matrix_12 _matrix_21 _matrix_22"]},"related_item":{"_definition":["              Identifies data item(s) which have a classified relationship\n               to the defined data item. The nature of this relationship is\n               specified by _related_function."],"_name":["_related_item"],"_category":["related"],"_type":["char"],"_list":["both"],"_list_mandatory":["yes"]},"related_function":{"_definition":["              Specifies the relationship between the defined item and the\n               item specified by _related_item. The following classifications\n               are recognized.\n\n               'alternate' signals that the item referred to in _related_item\n               has attributes that permit it to be used as an alternative to the\n               defined item for validation purposes.\n\n               'convention' signals that the item referred to in _related_item\n               is equivalent to the defined item except for a predefined\n               convention which requires a different _enumeration set.\n\n               'conversion' signals that the item referred to in _related_item\n               is equivalent to the defined item except that different scaling\n               or conversion factors are applied.\n\n               'replace' signals that the item referred to in _related_item\n               may be used identically to replace the defined item."],"_name":["_related_function"],"_category":["related"],"_type":["char"],"_list":["yes"],"_list_reference":["_related_item"],"_enumeration":["alternate","convention","conversion","replace"],"_enumeration_detail":["used alternatively for validation tests","equivalent except for defined convention","equivalent except for conversion factor","new definition replaces the current one"]},"type":{"_definition":["              The type specification of the defined item.\n\n               Type 'numb' identifies items which must have values that are\n               identifiable numbers. The acceptable syntax for these numbers\n               is application-dependent, but the formats illustrated by the\n               following identical numbers are considered to be interchangeable:\n               42   42.000  0.42E2  .42E+2  4.2E1  420000D-4  0.0000042D+07\n\n               Type 'char' identifies items which need not be interpretable\n               numbers. The specification of these items must comply with the\n               STAR syntax specification of either a 'contiguous single-line\n               string' bounded by blanks or blank-quotes, or a 'text string'\n               bounded by semicolons as the first character of a line.\n\n               Type 'null' identifies items which appear in the dictionary\n               for data-definition and descriptive purposes. These items\n               serve no function outside the dictionary files."],"_name":["_type"],"_category":["type"],"_type":["char"],"_enumeration":["numb","char","null"],"_enumeration_detail":["numerically interpretable string","character or text string","for dictionary purposes only"]},"type_conditions":{"_definition":["              Codes defining conditions on the _type specification.\n\n               'su' permits a number string to contain an appended standard\n               uncertainty number enclosed within parentheses. E.g. 4.37(5)\n\n               'esd' is a deprecated synonym for 'su', arising from the\n               former use of the term 'estimated standard deviation'\n               for 'standard uncertainty', and permitting a number string to\n               contain an appended standard deviation within parentheses.\n               E.g. 4.37(5)\n\n               'seq' permits data to be declared as a sequence of values\n               separated by a comma <,> or a colon <:>.\n                  * The sequence v1,v2,v3,. signals that v1, v2, v3, etc.\n                    are alternative values.\n                  * The sequence v1:v2 signals that v1 and v2 are the boundary\n                    values of a continuous range of values satisfying the\n                    requirements of _enumeration for the defined item.\n               Combinations of alternative and range sequences are permitted."],"_name":["_type_conditions"],"_category":["type_conditions"],"_type":["char"],"_list":["both"],"_enumeration_default":["none"],"_enumeration":["none","esd","seq","su"],"_enumeration_detail":["no extra conditions apply to the defined _type","synonym for su","data may be declared as a permitted sequence","numbers *may* have s.u.'s appended within parentheses"]},"type_construct":{"_definition":["              String of characters specifying the construction of the data\n               value for the defined data item. The construction is composed\n               of two entities:\n                  (1) data names\n                  (2) construction characters\n               The rules of construction conform to the regular expression\n               (REGEX) specifications detailed in IEEE (1991) and International\n               Tables for Crystallography Volume G, Chapter 2.5.\n\n               Ref: IEEE (1991). IEEE Standard for Information Technology -\n               Portable Operating System Interface (POSIX) - Part 2: Shell\n               and Utilities, Vol. 1, IEEE Standard 1003.2-1992. New York:\n               The Institute of Electrical Engineers. International Tables for\n               Crystallography (2005). Vol. G, Definition and Exchange of\n               Crystallographic Data, edited by S. R. Hall and B. McMahon.\n               Heidelberg: Springer."],"_name":["_type_construct"],"_category":["type_construct"],"_type":["char"],"_enumeration_default":[".*"],"_example":["(_year)-(_month)-(_day)"],"_example_detail":["a typical construction for _date"]},"units":{"_definition":["              A unique code which identifies the units of the defined data\n               item. A description of the units is provided in _units_detail."],"_name":["_units"],"_category":["units"],"_type":["char"],"_example":["K","C","rad","e","V","Dal","m","kg","s"],"_example_detail":["kelvins","degrees Celsius","radians","electrons","volts","daltons","metres","kilograms","seconds"]},"units_detail":{"_definition":["              A description of the numerical units applicable to the defined\n               item and identified by the code _units."],"_name":["_units_detail"],"_category":["units"],"_type":["char"]}}},"DDLm.dic":{"CIF-JSON":{"Metadata":{"cif-version":"2.0","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"ddl_dic":{"_dictionary.title":["DDL_DIC"],"_dictionary.class":["Reference"],"_dictionary.version":["3.11.09"],"_dictionary.date":["2015-05-07"],"_dictionary.uri":["www.iucr.org/cif/dic/ddl.dic"],"_dictionary.ddl_conformance":["3.11.09"],"_dictionary.namespace":["DdlDic"],"_description.text":["\n     This dictionary contains the definitions of attributes that\n     make up the DDLm dictionary definition language.  It provides \n     the meta meta data for all CIF dictionaries."],"_dictionary_valid.application":[["Dictionary","Mandatory"],["Dictionary","Recommended"],["Dictionary","Prohibited"],["Category","Mandatory"],["Category","Recommended"],["Category","Prohibited"],["Item","Mandatory"],["Item","Recommended"],["Item","Prohibited"]],"_dictionary_valid.attributes":[["_dictionary.title","_dictionary.class","_dictionary.version","_dictionary.date","_dictionary.uri","_dictionary.ddl_conformance","_dictionary.namespace"],["_description.text","_dictionary_audit.version","_dictionary_audit.date","_dictionary_audit.revision"],["ALIAS","CATEGORY","DEFINITION","ENUMERATION","LOOP","METHOD","NAME","TYPE","UNITS"],["_definition.id","_definition.scope","_definition.class","_name.category_id","_name.object_id"],["_category.key_id","_category_key.name","_description.text"],["ALIAS","DICTIONARY","ENUMERATION","IMPORT","LOOP","TYPE","UNITS"],["_definition.id","_definition.update","_name.object_id","_name.category_id","_type.container","_type.contents"],["_definition.scope","_definition.class","_type.source","_type.purpose","_description.text","_description.common"],["CATEGORY","DICTIONARY"]],"_dictionary_audit.version":["3.3.00","3.3.01","3.3.02","3.3.03","3.3.04","3.3.05","3.3.06","3.3.07","3.3.08","3.3.09","3.3.10","3.4.01","3.4.02","3.5.01","3.5.02","3.5.03","3.6.01","3.6.02","3.6.03","3.6.04","3.6.05","3.6.06","3.6.07","3.6.08","3.6.09","3.6.10","3.7.01","3.7.02","3.7.03","3.7.04","3.7.05","3.7.06","3.7.07","3.7.08","3.7.09","3.7.10","3.7.11","3.7.12","3.7.13","3.7.14","3.8.01","3.8.02","3.8.03","3.8.04","3.8.05","3.8.06","3.8.07","3.8.08","3.8.08","3.9.01","3.9.02","3.10.01","3.10.02","3.10.03","3.10.04","3.10.05","3.10.06","3.10.07","3.10.08","3.11.01","3.11.02","3.11.03","3.11.04","3.11.05","3.11.06","3.11.07","3.11.08","3.11.09"],"_dictionary_audit.date":["2004-11-09","2004-11-10","2004-11-11","2004-11-12","2004-11-13","2004-11-16","2004-11-18","2005-11-22","2005-12-12","2006-02-02","2006-02-07","2006-02-12","2006-02-16","2006-03-07","2006-03-22","2006-05-09","2006-06-16","2006-06-17","2006-06-18","2006-06-20","2006-06-27","2006-07-18","2006-08-30","2006-08-31","2006-10-31","2006-11-09","2006-11-16","2006-12-05","2006-12-21","2007-02-06","2007-02-08","2007-03-18","2007-10-11","2008-01-17","2008-02-12","2008-03-28","2008-05-18","2008-08-05","2011-01-27","2011-03-25","2011-06-07","2011-06-21","2011-06-22","2011-06-23","2011-06-27","2011-06-29","2011-06-30","2011-07-28","2011-08-15","2011-12-08","2012-01-25","2012-05-07","2012-10-16","2012-11-20","2013-02-12","2013-02-22","2013-02-25","2013-03-03","2013-03-06","2013-04-11","2013-04-16","2013-04-24","2013-09-08","2014-09-18","2015-01-27","2015-01-27","2015-01-28","2015-05-07"],"_dictionary_audit.revision":["\n   Change definition.import_id to definition_import.id in many defs.\n   Insert category DEFINITION_IMPORT and the items .id, .conflict,\n   .protocol and .source.","\n   Make further changes to the DEFINITION_IMPORT definitions and\n   introduce the DEFINITION_TEMPLATE category.","\n   Introduce an IMPORT category containing IMPORT_DICTIONARY, \n   IMPORT_DEFINITION, IMPORT_CATEGORY, IMPORT_ATTRIBUTE.\n   Change DEFINITION_TEMPLATE to IMPORT_TEMPLATE.","\n   Major changes to all the new attributes. Introduce categories\n   DEFINITION_CONTEXT.","\n   Cleaned up the IMPORT changes and cases of enumerates.","\n   Further changes to IMPORT definitions.","\n  Some minor correction of typos","\n  Changed _dictionary.name to _dictionary.filename\n  Changed _dictionary_xref.name to _dictionary_xref.filename\n  Added _dictionary.title to describe the common name of the dictionary","\n  Changed ddl to ddl_attr\n  Added Template and Function to _dictionary.class","\n  Add the definition of _dictionary_xref.source.","\n  Add import attribute definitions","\n  Remove save frames from dictionary attributes.\n  Change the attribute _dictionary.parent_name to _dictionary.parent_id","\n  In the import_*.conflict definitions change the enumeration state Unique \n  to Ignore, and change the default state to Error.\n  In the import_*.missing definitions change default enumeration state to\n  Error.","\n  Structural changes to the file to conform with the import model 3.\n  Move the template file for *.relational_id to com_att.dic\n  Change all references to *.relational_id into the tuple format.\n  Move the _codes_ddl.units_code to enum_set.dic and insert the\n  import_enum_set.id tuples.","\n  Rename _enumeration.default_index_id to _enumeration.def_index_id.\n  Correct the attributes _enumeration_default.index and *.value.","\n  Reword many of the import attributes.\n  Correct the tuple description for import_dictionary.\n  Insert all of the definitions for import_defaults attributes.\n  Update _dictionary.class definition - change \"Template\" to \"Import\".\n  Remove _enumeration.scope \"open\" from _definition_context.domain.","\n  Major revamp of TYPE attributes... changed:\n     _type.value to _type.contents and expand enumeration list.\n     _type.purpose has new role and different enumeration states.\n  _name.object_id changed to _name.object_id.\n  _enumeration_set.code becomes _enumeration_set.state.\n  Changed the _type.value (now .contents) states to match expanded list.\n  Added _dictionary.ddl_conformance attribute.\n  Changed _category.join_set_id to _category.join_cat_id.\n  Remove _enumeration.scope definition.","\n  Change the states of _type.purpose.        ","\n  Correct _type.contents value in import_dictionary.id.        ","\n  Change state 'Point' to 'Link' in _type.contents definition.\n  Add Formula to _type.contents","\n  Change all IMPORT attributes and apply.\n  Add _dictionary.namespace attribute and apply.\n  Add states to _definition.class and apply.\n  Add _enumeration_set.scope.\n  Add .context to ENUMERATE_SET, ENUMERATE_DEFAULT, DESCRIPTION_EXAMPLE","\n  Change the descriptions of the _type.container states.\n  The _enumeration_set.scope removed (enumeration.mandatory used).\n  In _type_array.dimension change _type.contents to List.","\n  Change 'att' to 'sta' in the imports of _type.contents and _units.code.\n  Replace states 'vector' and 'matrix' in _type.container with 'array'.\n  In _type.purpose change 'model' to 'assigned'; 'observe' to 'observed';\n  and 'measure' to 'measured'.","\n  Remove the category TYPE_ARRAY and insert _type.dimension\n  Replace _description.compact with _description.common\n  Replace _description.abbreviated with _description.key_words","\n  Remove all attributes and categories referring to 'context'.","\n  Replace _method.id with method.purpose.\n  Redefine the DICTIONARY_VALID values.","\n  Apply _definition.scope changes.\n  Add _category.parent_join.    \n  Add _dictionary.xref_code.            \n  Add _enumeration_set.xref_dictionary.\n  Remove all relational keys.","\n  Rewording of description.text in DDL_ATTR and definition.namespace\n  Rewording of category_mandatory.item_id\n  Reworded descriptions of definition.class descriptions.\n  Removed dictionary.filename.\n  Corrected examples in type.dimension.\n  Remove dictionary.parent_id and dictionary.parent_uri.","\n  Default for _category.parent_join is now \"No\"","\n  Change _category_key.item_id to _category_key.generic\n  Add _category_key.primitive","\n  Change the _type.purpose of _category_key.generic and .primitive\n  to Identify","\n  Change the description for _name.linked_item_id","\n  Correct the _type.dimension assignments to [n[m]].\n  Remove _type_array.dimension from _type.dimension definition.","\n  Change 'Definition' to 'Evaluation' in import_list.id.      \n  Changed import.scope entries to leading uc character.","\n  Change 'Itm' to 'Def' in import.scope.","\n  Update the definition of _type.dimension.","\n  Changed 2 type.contents values from \"Implied\" to \"Inherited\"\n  Change import_list.id to be ((.....))\n","\n  Correct _type.dimension definition.","\n  Change definition scope of Head category to \"Dictionary\"\n  Remove all tabs and replace with blank string","\n  In the attribute import_list.id\n  Change _type.contents  Tuple(Code,Tag,Uri,Code,Code)  \n  To     _type.contents  Tuple(Code,Ctag,Uri,Code,Code)\n In the attribute import.block\n  Change _type.contents    Tag\n  To     _type.contents    Ctag\n  And change the case examples","\n  Remove the Tuple and Array enumerations from _type.container\n  Change category class enumeration from List to Loop; and change\n  all invocations of _category.class in the definitions\n  Introduce nested save frames for expressing nested categories.","\nReconfigure _dictionary_valid attribures into lists, and reset the\nattribute application criteria at the rear of the DDL dictionary.","\nChange IMPORT_LIST to IMPORT_TABLE. Change the IMPORT arguments to\nmatch this. Change the import_list.id invocations to import_table\nequivalents. Add _enumeration_set.table_tag.","\nRemove IMPORT_TABLE. Change the IMPORT to a set category.\nInsert a import.get attribute to replace import_table.id\nRename the DDL_ATTR category as ATTRIBUTES","\nChange the _name.category_id value to reflect the parent category.","\nChange Reference in _type.purpose to Ref-key","\nChange Reference in _definition.class to Ref-loop.\nRemove import from type.contents and insert enumeration_set list.\nInsert name.category_id into every category definition.","\nAdd name.category_id and name.object_id to category definitions.\nRemove category.parent_id from category definitions.\nRemove definitions for category.parent_id and the CATEGORY_KEY\nand CATEGORY_MANDATORY definitions. Define category.key_id","\nAdd the state \"Extend\" to the type.purpose\" attribute.","\nAdd types \"Array\" and \"Matrix\" to type.container attribute definition.\nAdd type \"Su\" to the type.purpose attribute definition.","\nFor import.get change the key \"fram\" to \"save\".","\nRevamp the type.purpose states. Remove state \"Limit\"\nAdd the new attribute type.source\nChange dictionary.class \"Attribute\" to \"Reference\"\nRemoved attribute enumeration_set.construct","\nCorrect enum states for type.contents and type.container","\nRemove \"Implied\" as an enumeration state for type.contents ","\nAdded missing loop statement to methods of dictionary_valid.application.\nCorrected the definition of the enumeration state 'Code' in type.contents.","\nAdd state value to enum_set loop of import.get defn as the key ","\nRemove the quotes from Multiple string in type.container definition \nAdd 'Functions' to the enumeration states of definition.class","\nAdded type.contents enum state \"Implied\" for category key definitions","\nAdded various attributes to conform with ALIGN requirements","\nAdded type.source to all definitions\nChange type.contents state \"Table\" to \"Pairs\"","\nRemoved 'Measured' as a state for type.source","\n   Changed type.source 'Quantity' to 'Number' or 'Encode'\n   State 'Float' in type.contents removed.","\n   Attribute _alias.deprecation_date added.\n   Attribute _category.key_list      added.\n   The attribute _category.key_list added to all Loop category defs.","\n   Looped category _category_key replaces _category.key_list\n   Added _category_key.name and changed all occurrences of \n   _category.key_list to _category_key.name\n   Changed _type.source and _type.purpose to Recommended (JRH)","\n   Replaced stub category names with full category names in _name.category_id\n   and _name.object_id.\n   Corrected all _category.key_name to _category_key.name (JRH)","\n   Converted to CIF2 format using automatic tool and post-editing for \n   presentation (JRH). ","\n   Created _dictionary_valid.scope and corrected dREL method for \n   _dictionary_valid.application. ","\n   Removed _enumerated.table_id and replaced with ByReference attributes\n   _type.contents_referenced_id and _type.indices_referenced_id. Updated\n   _type.contents and _type.purpose to describe the ByReference approach.\n   Fixed _import.get dREL methods by moving individual table entries into\n   a sub-category and adding reference and order attributes. (James Hester/\n   John Bollinger)"],"Frames":{"attributes":{"_definition.id":["ATTRIBUTES"],"_definition.scope":["Category"],"_definition.class":["Head"],"_definition.update":["2011-07-27"],"_description.text":["\n     This category is parent of all other categories in the DDLm\n     dictionary."],"_name.object_id":["ATTRIBUTES"]},"alias":{"_definition.id":["ALIAS"],"_definition.scope":["Category"],"_definition.class":["Loop"],"_definition.update":["2013-09-08"],"_description.text":["\n     The attributes used to specify the aliased names of definitions."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["ALIAS"],"_category.key_id":["_alias.definition_id"],"_category_key.name":["_alias.definition_id"]},"alias.definition_id":{"_definition.id":["_alias.definition_id"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     Identifier tag of an aliased definition."],"_name.category_id":["alias"],"_name.object_id":["definition_id"],"_type.purpose":["Key"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Tag"]},"alias.deprecation_date":{"_definition.id":["_alias.deprecation_date"],"_definition.class":["Attribute"],"_definition.update":["2013-09-08"],"_description.text":["\n     Date that the aliased tag was deprecated as a definition tag."],"_name.category_id":["alias"],"_name.object_id":["deprecation_date"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Date"]},"alias.dictionary_uri":{"_definition.id":["_alias.dictionary_uri"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     Dictionary URI in which the aliased definition belongs."],"_name.category_id":["alias"],"_name.object_id":["dictionary_uri"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Uri"]},"category":{"_definition.id":["CATEGORY"],"_definition.scope":["Category"],"_definition.class":["Set"],"_definition.update":["2013-09-08"],"_description.text":["\n     The attributes used to specify the properties of a\n     \"category\" of data items."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["CATEGORY"]},"category.key_id":{"_definition.id":["_category.key_id"],"_definition.class":["Attribute"],"_definition.update":["2011-07-27"],"_description.text":["\n     Tag of a single data item in a Loop category which is the generic key\n     to access other items in the category. The value of this\n     item must be unique in order to provide unambiguous access to\n     a packet (row) in the table of values.  This may be assumed to be a function\n     of the datanames listed in category_key.name."],"_name.category_id":["category"],"_name.object_id":["key_id"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Tag"]},"category_key":{"_definition.id":["CATEGORY_KEY"],"_definition.scope":["Category"],"_definition.class":["Loop"],"_definition.update":["2014-09-18"],"_description.text":["\n     The attributes used to specify (possibly multiple) \n     keys for a given category."],"_name.category_id":["CATEGORY"],"_name.object_id":["CATEGORY_KEY"],"_category.key_id":["_category_key.name"]},"category_key.name":{"_definition.id":["_category_key.name"],"_definition.class":["Attribute"],"_definition.update":["2014-09-18"],"_description.text":["\n     A minimal list of tag(s) that together constitute a compound key\n     to access other items in a Loop category. In other words, the combined values of the\n     datanames listed in this loop must be unique, so that unambiguous access \n     to a packet (row) in the table of values is possible.  The dataname associated with\n     category.key_id is only included in this loop if no other set of datanames can form\n     a compound key."],"_name.category_id":["category_key"],"_name.object_id":["name"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Tag"]},"definition":{"_definition.id":["DEFINITION"],"_definition.scope":["Category"],"_definition.class":["Set"],"_definition.update":["2011-06-20"],"_description.text":["\n     The attributes for classifying dictionary definitions."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["DEFINITION"]},"definition.class":{"_definition.id":["_definition.class"],"_definition.class":["Attribute"],"_definition.update":["2013-03-08"],"_description.text":["\n     The nature and the function of a definition or definitions."],"_name.category_id":["definition"],"_name.object_id":["class"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Attribute","Functions","Datum","Head","Loop","Set","Ref-loop"],"_enumeration_set.detail":["                 Item used as an attribute in the definition\n                  of other data items in DDLm dictionaries. \n                  These items never appear in data instance files.","                 Category of items that are transient function\n                  definitions used only in dREL methods scripts.\n                  These items never appear in data instance files.","                 Item defined in a domain-specific dictionary.  \n                  These items appear only in data instance files.","                 Category of items that is the parent of\n                  all other categories in the dictionary.","                 Category of items that in a data file must\n                  reside in a loop-list with a key item defined.","                 Category of items that form a set (but not a\n                  loopable list). These items may be referenced \n                  as a class of items in a dREL methods expression.","                 A category containing one item that identifies the     \n                  a category of items that is repeated in a sequence\n                  of save frames. The item, which is specifies as a\n                  as a Ref-table value (see type.container), is looped. \n                  This construction is for loop categories that contain \n                  child categories.\n                  If in the instance file, the child items have only\n                  one set of values, the Ref-loop item need not be used\n                  and child items need not be placed in a save frame."],"_enumeration.default":["Datum"]},"definition.id":{"_definition.id":["_definition.id"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     Identifier name of the Item or Category definition contained \n     within a save frame."],"_name.category_id":["definition"],"_name.object_id":["id"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Tag"]},"definition.scope":{"_definition.id":["_definition.scope"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     The extent to which a definition affects other definitions."],"_name.category_id":["definition"],"_name.object_id":["scope"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Dictionary","Category","Item"],"_enumeration_set.detail":["applies to all defined items in the dictionary","applies to all defined items in the category","applies to a single item definition"],"_enumeration.default":["Item"]},"definition.update":{"_definition.id":["_definition.update"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     The date that a definition was last changed."],"_name.category_id":["definition"],"_name.object_id":["update"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Date"]},"definition.xref_code":{"_definition.id":["_definition.xref_code"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     Code identifying the equivalent definition in the dictionary\n     referenced by the DICTIONARY_XREF attributes."],"_name.category_id":["definition"],"_name.object_id":["xref_code"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"]},"description":{"_definition.id":["DESCRIPTION"],"_definition.scope":["Category"],"_definition.class":["Set"],"_definition.update":["2011-06-20"],"_description.text":["\n     The attributes of descriptive (non-machine parseable) parts of\n     definitions."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["DESCRIPTION"]},"description.common":{"_definition.id":["_description.common"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     Commonly-used identifying name for the item."],"_name.category_id":["description"],"_name.object_id":["common"],"_type.purpose":["Describe"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Text"],"_description.common":["common name"]},"description.key_words":{"_definition.id":["_description.key_words"],"_definition.class":["Attribute"],"_definition.update":["2013-03-06"],"_description.text":["\n     List of key-words categorising the item."],"_name.category_id":["description"],"_name.object_id":["key_words"],"_type.purpose":["Encode"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Text"],"_description.common":["key words"]},"description.text":{"_definition.id":["_description.text"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     The text description of the defined item."],"_name.category_id":["description"],"_name.object_id":["text"],"_type.purpose":["Describe"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Text"],"_description.common":["description"]},"description_example":{"_definition.id":["DESCRIPTION_EXAMPLE"],"_definition.scope":["Category"],"_definition.class":["Loop"],"_definition.update":["2013-09-08"],"_description.text":["\n     The attributes of descriptive (non-machine parseable) examples of\n     values of the defined items."],"_name.category_id":["DESCRIPTION"],"_name.object_id":["DESCRIPTION_EXAMPLE"],"_category.key_id":["_description_example.case"],"_category_key.name":["_description_example.case"]},"description_example.case":{"_definition.id":["_description_example.case"],"_definition.class":["Attribute"],"_definition.update":["2013-03-08"],"_description.text":["\n     An example case of the defined item."],"_name.category_id":["description_example"],"_name.object_id":["case"],"_type.purpose":["Key"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Implied"]},"description_example.detail":{"_definition.id":["_description_example.detail"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     A description of an example case for the defined item."],"_name.category_id":["description_example"],"_name.object_id":["detail"],"_type.purpose":["Describe"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Text"]},"dictionary":{"_definition.id":["DICTIONARY"],"_definition.scope":["Category"],"_definition.class":["Set"],"_definition.update":["2011-06-20"],"_description.text":["\n     Attributes for identifying and registering the dictionary. The items\n     in this category are NOT used as attributes of INDIVIDUAL data items."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["DICTIONARY"]},"dictionary.class":{"_definition.id":["_dictionary.class"],"_definition.class":["Attribute"],"_definition.update":["2012-05-07"],"_description.text":["\n     The nature, or field of interest, of data items defined in the dictionary."],"_name.category_id":["dictionary"],"_name.object_id":["class"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Reference","Instance","Template","Function"],"_enumeration_set.detail":["DDLm reference attribute definitions","domain-specific data instance definitions","domain-specific attribute/enumeration templates","domain-specific method function scripts"],"_enumeration.default":["Instance"]},"dictionary.date":{"_definition.id":["_dictionary.date"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     The date that the last dictionary revision took place."],"_name.category_id":["dictionary"],"_name.object_id":["date"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Date"]},"dictionary.ddl_conformance":{"_definition.id":["_dictionary.ddl_conformance"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     The version number of the DDL dictionary that this dictionary\n     conforms to."],"_name.category_id":["dictionary"],"_name.object_id":["ddl_conformance"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Version"]},"dictionary.namespace":{"_definition.id":["_dictionary.namespace"],"_definition.class":["Attribute"],"_definition.update":["2006-12-05"],"_description.text":["\n     The namespace code that may be prefixed (with a trailing colon\n     \":\") to an item tag defined in the defining dictionary when used \n     in particular applications. Because tags must be unique, namespace\n     codes are unlikely to be used in data files."],"_name.category_id":["dictionary"],"_name.object_id":["namespace"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"]},"dictionary.title":{"_definition.id":["_dictionary.title"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     The common title of the dictionary. Will usually match the name\n     attached to the data_ statement of the dictionary file."],"_name.category_id":["dictionary"],"_name.object_id":["title"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"]},"dictionary.uri":{"_definition.id":["_dictionary.uri"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     The universal resource indicator of this dictionary."],"_name.category_id":["dictionary"],"_name.object_id":["uri"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Uri"]},"dictionary.version":{"_definition.id":["_dictionary.version"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     A unique version identifier for the dictionary."],"_name.category_id":["dictionary"],"_name.object_id":["version"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Version"]},"dictionary_audit":{"_definition.id":["DICTIONARY_AUDIT"],"_definition.scope":["Category"],"_definition.class":["Loop"],"_definition.update":["2013-09-08"],"_description.text":["\n     Attributes for identifying and registering the dictionary. The items\n     in this category are NOT used as attributes of individual data items."],"_name.category_id":["DICTIONARY"],"_name.object_id":["DICTIONARY_AUDIT"],"_category.key_id":["_dictionary_audit.version"],"_category_key.name":["_dictionary_audit.version"]},"dictionary_audit.date":{"_definition.id":["_dictionary_audit.date"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     The date of each dictionary revision."],"_name.category_id":["dictionary_audit"],"_name.object_id":["date"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Date"]},"dictionary_audit.revision":{"_definition.id":["_dictionary_audit.revision"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     A description of the revision applied for the _dictionary_audit.version."],"_name.category_id":["dictionary_audit"],"_name.object_id":["revision"],"_type.purpose":["Describe"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Text"]},"dictionary_audit.version":{"_definition.id":["_dictionary_audit.version"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     A unique version identifier for each revision of the dictionary."],"_name.category_id":["dictionary_audit"],"_name.object_id":["version"],"_type.purpose":["Key"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Version"]},"dictionary_valid":{"_definition.id":["DICTIONARY_VALID"],"_definition.scope":["Category"],"_definition.class":["Loop"],"_definition.update":["2013-09-08"],"_description.text":["\n     Data items which are used to specify the contents of definitions in\n     the dictionary in terms of the _definition.scope     and the required\n     and prohibited attributes."],"_name.category_id":["DICTIONARY"],"_name.object_id":["DICTIONARY_VALID"],"_category.key_id":["_dictionary_valid.application"],"_category_key.name":["_dictionary_valid.application"]},"dictionary_valid.application":{"_definition.id":["_dictionary_valid.application"],"_definition.class":["Attribute"],"_definition.update":["2013-02-12"],"_description.text":["\n     Provides the information identifying the definition scope (\n     from the _definition.scope enumeration list) and the validity \n     options (from the _dictionary_valid.option enumeration list), \n     as a two element list. This list signals the validity of applying\n     the attributes given in _dictionary_valid.attributes."],"_name.category_id":["dictionary_valid"],"_name.object_id":["application"],"_type.purpose":["Key"],"_type.source":["Assigned"],"_type.container":["List"],"_type.contents":["Code"],"_type.dimension":[["2"]],"_method.purpose":["Definition"],"_method.expression":["\n     _dictionary_valid.application \n                      = [_dictionary_valid.scope,_dictionary_valid.option]"]},"dictionary_valid.attributes":{"_definition.id":["_dictionary_valid.attributes"],"_definition.class":["Attribute"],"_definition.update":["2013-03-06"],"_description.text":["\n     A list of the attribute names and categories that are assessed\n     for application in the item, category and dictionary definitions."],"_name.category_id":["dictionary_valid"],"_name.object_id":["attributes"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["List"],"_type.contents":["Name"],"_type.dimension":[[]]},"dictionary_valid.scope":{"_definition.id":["_dictionary_valid.scope"],"_definition.class":["Attribute"],"_definition.update":["2015-01-28"],"_description.text":["\n     The scope to which the specified restriction on usable\n     attributes applies.  "],"_name.category_id":["dictionary_valid"],"_name.object_id":["scope"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Dictionary","Category","Item"],"_enumeration_set.detail":["restriction applies to dictionary definition data frame","restriction applies to a category definition save frame","restriction applies to an item definition save frame"]},"dictionary_valid.option":{"_definition.id":["_dictionary_valid.option"],"_definition.class":["Attribute"],"_definition.update":["2013-03-06"],"_description.text":["\n     Option codes for applicability of attributes in definitions."],"_name.category_id":["dictionary_valid"],"_name.object_id":["option"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Mandatory","Recommended","Prohibited"],"_enumeration_set.detail":["attribute must be present in definition frame","attribute is usually in definition frame","attribute must not be used in definition frame"],"_enumeration.default":["Recommended"]},"dictionary_xref":{"_definition.id":["DICTIONARY_XREF"],"_definition.scope":["Category"],"_definition.class":["Loop"],"_definition.update":["2013-09-08"],"_description.text":["\n     Data items which are used to cross reference other dictionaries that\n     have defined the same data items. Data items in this category are NOT \n    o used as attributes of individual data items."],"_name.category_id":["DICTIONARY"],"_name.object_id":["DICTIONARY_XREF"],"_category.key_id":["_dictionary_xref.code"],"_category_key.name":["_dictionary_xref.code"]},"dictionary_xref.code":{"_definition.id":["_dictionary_xref.code"],"_definition.class":["Attribute"],"_definition.update":["2006-11-27"],"_description.text":["\n     A code identifying the cross-referenced dictionary."],"_name.category_id":["dictionary_xref"],"_name.object_id":["code"],"_type.purpose":["Key"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"]},"dictionary_xref.date":{"_definition.id":["_dictionary_xref.date"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     Date of the cross-referenced dictionary."],"_name.category_id":["dictionary_xref"],"_name.object_id":["date"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Date"]},"dictionary_xref.format":{"_definition.id":["_dictionary_xref.format"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     Format of the cross referenced dictionary."],"_name.category_id":["dictionary_xref"],"_name.object_id":["format"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Text"]},"dictionary_xref.name":{"_definition.id":["_dictionary_xref.name"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     The name and description of the cross-referenced dictionary."],"_name.category_id":["dictionary_xref"],"_name.object_id":["name"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Text"]},"dictionary_xref.uri":{"_definition.id":["_dictionary_xref.uri"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     The source URI of the cross referenced dictionary data."],"_name.category_id":["dictionary_xref"],"_name.object_id":["uri"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Uri"]},"enumeration":{"_definition.id":["ENUMERATION"],"_definition.scope":["Category"],"_definition.class":["Set"],"_definition.update":["2011-06-20"],"_description.text":["\n     The attributes for restricting the values of defined data items."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["ENUMERATION"]},"enumeration.def_index_id":{"_definition.id":["_enumeration.def_index_id"],"_definition.class":["Attribute"],"_definition.update":["2012-05-07"],"_description.text":["\n     Specifies the data name with a value used as an index to the \n     DEFAULT enumeration list (in category enumeration_default)\n     in order to select the default enumeration value for the \n     defined item. The value of the identified data item must match \n     one of the _enumeration_default.index values."],"_name.category_id":["enumeration"],"_name.object_id":["def_index_id"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Tag"]},"enumeration.default":{"_definition.id":["_enumeration.default"],"_definition.class":["Attribute"],"_definition.update":["2013-03-08"],"_description.text":["\n     The default value for the defined item if it is not specified explicitly."],"_name.category_id":["enumeration"],"_name.object_id":["default"],"_type.purpose":["Encode"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Implied"]},"enumeration.mandatory":{"_definition.id":["_enumeration.mandatory"],"_definition.class":["Attribute"],"_definition.update":["2012-05-07"],"_description.text":["   \n     Yes or No flag on whether the enumerate states specified for an\n     item in the current definition (in which item appears) MUST be\n     used on instantiation."],"_name.category_id":["enumeration"],"_name.object_id":["mandatory"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Yes","No"],"_enumeration_set.detail":["Use of state is mandatory","Use of state is unnecessary"],"_enumeration.default":["Yes"]},"enumeration.range":{"_definition.id":["_enumeration.range"],"_definition.class":["Attribute"],"_definition.update":["2013-04-17"],"_description.text":["\n     The inclusive range of values \"from:to\" allowed for the defined item."],"_name.category_id":["enumeration"],"_name.object_id":["range"],"_type.purpose":["Encode"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Range"]},"enumeration_default":{"_definition.id":["ENUMERATION_DEFAULT"],"_definition.scope":["Category"],"_definition.class":["Loop"],"_definition.update":["2013-09-08"],"_description.text":["\n     Loop of pre-determined default enumeration values indexed to a \n     data item by the item _enumeration.def_index_id."],"_name.category_id":["ENUMERATION"],"_name.object_id":["ENUMERATION_DEFAULT"],"_category.key_id":["_enumeration_default.index"],"_category_key.name":["_enumeration_default.index"]},"enumeration_default.index":{"_definition.id":["_enumeration_default.index"],"_definition.class":["Attribute"],"_definition.update":["2013-04-17"],"_description.text":["\n     Index key in the list default values referenced to by the value\n     of _enumeration.def_index_id ."],"_name.category_id":["enumeration_default"],"_name.object_id":["index"],"_type.purpose":["Key"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"]},"enumeration_default.value":{"_definition.id":["_enumeration_default.value"],"_definition.class":["Attribute"],"_definition.update":["2013-04-17"],"_description.text":["\n     Default enumeration value in the list referenced by the value of\n     _enumeration.def_index_id. The reference index key is given by\n     the value of _enumeration_default.index value."],"_name.category_id":["enumeration_default"],"_name.object_id":["value"],"_type.purpose":["Encode"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Implied"]},"enumeration_set":{"_definition.id":["ENUMERATION_SET"],"_definition.scope":["Category"],"_definition.class":["Loop"],"_definition.update":["2013-09-08"],"_description.text":["\n     Attributes of data items which are used to define a\n     set of unique pre-determined values."],"_name.category_id":["ENUMERATION"],"_name.object_id":["ENUMERATION_SET"],"_category.key_id":["_enumeration_set.state"],"_category_key.name":["_enumeration_set.state"]},"enumeration_set.detail":{"_definition.id":["_enumeration_set.detail"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     The meaning of the code (identified by _enumeration_set.state)\n     in terms of the value of the quantity it describes."],"_name.category_id":["enumeration_set"],"_name.object_id":["detail"],"_type.purpose":["Describe"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Text"]},"enumeration_set.state":{"_definition.id":["_enumeration_set.state"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     Permitted value state for the defined item."],"_name.category_id":["enumeration_set"],"_name.object_id":["state"],"_type.purpose":["Key"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"]},"enumeration_set.xref_code":{"_definition.id":["_enumeration_set.xref_code"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     Identity of the equivalent item in the dictionary\n     referenced by the DICTIONARY_XREF attributes."],"_name.category_id":["enumeration_set"],"_name.object_id":["xref_code"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"]},"enumeration_set.xref_dictionary":{"_definition.id":["_enumeration_set.xref_dictionary"],"_definition.class":["Attribute"],"_definition.update":["2011-06-27"],"_description.text":["\n     Code identifying the dictionary in the DICTIONARY_XREF \n     list."],"_name.category_id":["enumeration_set"],"_name.object_id":["xref_dictionary"],"_type.purpose":["Audit"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"]},"import":{"_definition.id":["IMPORT"],"_definition.scope":["Category"],"_definition.class":["Set"],"_definition.update":["2011-06-27"],"_description.text":["   \n     Used to import the values of specific attributes from other dictionary \n     definitions within and without the current dictionary."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["IMPORT"]},"import.get":{"_definition.id":["_import.get"],"_definition.class":["Attribute"],"_definition.update":["2015-01-06"],"_description.text":["\n     A list of tables of attributes defined individually in the category IMPORT_DETAILS,  \n     used to import definitions from other dictionaries. "],"_name.category_id":["import"],"_name.object_id":["get"],"_type.purpose":["Import"],"_type.source":["Assigned"],"_type.container":["List"],"_type.contents":["ByReference"],"_type.contents_referenced_id":["_import_details.single"],"_method.purpose":["Evaluation"],"_method.expression":["\n     imp_order_list = []\n     loop id as import_details {\n         imp_order_list ++= id.order\n     } \n     sort(imp_order_list)\n     final_val = []\n     for ord in imp_order_list {\n         final_val ++= import_details[ord].single\n     }\n    _import.get = final_val"]},"import_details":{"_definition.id":["IMPORT_DETAILS"],"_definition.scope":["Category"],"_name.category_id":["IMPORT"],"_name.object_id":["IMPORT_DETAILS"],"_definition.class":["Loop"],"_category.key_id":["_import_details.order"],"_category_key.name":["_import_details.order"],"_description.text":["\n    Items in IMPORT_DETAILS describe individual attributes of an import operation."]},"import_details.file_id":{"_definition.id":["_import_details.file_id"],"_definition.class":["Attribute"],"_definition.update":["2015-05-06"],"_description.text":["\n     The file name/URI of the source dictionary"],"_name.category_id":["import_details"],"_name.object_id":["file_id"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Uri"]},"import_details.frame_id":{"_definition.id":["_import_details.frame_id"],"_definition.class":["Attribute"],"_definition.update":["2015-05-06"],"_description.text":["\n     The framecode of the definition frame to be imported."],"_name.category_id":["import_details"],"_name.object_id":["frame_id"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"]},"import_details.order":{"_definition.id":["_import_details.order"],"_definition.class":["Attribute"],"_definition.update":["2015-05-07"],"_description.text":["\n     \tThe order in which the import described by the referenced row should be      \t\n        executed."],"_name.category_id":["import_details"],"_name.object_id":["order"],"_type.container":["Single"],"_type.contents":["Integer"],"_type.source":["Assigned"],"_type.purpose":["Key"]},"import_details.if_dupl":{"_definition.id":["_import_details.if_dupl"],"_definition.class":["Attribute"],"_definition.update":["2015-05-06"],"_description.text":["\n     Code identifying the action taken if the requested definition block \n     already exists within the importing dictionary."],"_name.category_id":["import_details"],"_name.object_id":["if_dupl"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Ignore","Replace","Exit"],"_enumeration_set.detail":["ignore imported definitions if id conflict","replace existing with imported definitions","issue error exception and exit"],"_enumeration.default":["Exit"]},"import_details.if_miss":{"_definition.id":["_import_details.if_miss"],"_definition.class":["Attribute"],"_definition.update":["2015-05-06"],"_description.text":["\n     Code identifying the action taken if the requested definition block \n     is missing from the source dictionary."],"_name.category_id":["import_details"],"_name.object_id":["if_miss"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Ignore","Exit"],"_enumeration_set.detail":["ignore import","issue error exception and exit"],"_enumeration.default":["Exit"]},"import_details.mode":{"_definition.id":["_import_details.mode"],"_definition.class":["Attribute"],"_definition.update":["2015-05-06"],"_description.text":["\n     Code identifying how a definition save frame is to be imported.\n     \"Full\" imports the entire definition frame including the leading \n            and trailing save statements.\n     \"Contents\" imports only the lines within the save frame."],"_name.category_id":["import_details"],"_name.object_id":["mode"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Full","Contents"],"_enumeration_set.detail":["import requested definition with frame","import contents of requested defn frame"],"_enumeration.default":["Contents"]},"import_details.single":{"_definition.id":["_import_details.single"],"_definition.update":["2015-04-24"],"_definition.class":["Attribute"],"_description.text":[" \n     A Table mapping attributes defined individually in category IMPORT to\n     their values; used to import definitions from other dictionaries.  "],"_name.category_id":["import_details"],"_name.object_id":["single"],"_type.purpose":["Internal"],"_type.container":["Table"],"_type.contents":["Text"],"_type.indices":["ByReference"],"_type.indices_referenced_id":["_import_details.single_index"],"_method.purpose":["Evaluation"],"_method.expression":["\n\twith id as import_details\n\t_import_details.single = {\"file\":id.file_id, \n \t\t\t\t\t\"save\":id.frame_id,\n\t\t\t\t\t\"mode\":id.mode,\n\t\t\t\t\t\"dupl\":id.if_dupl, \n\t\t\t\t\t\"miss\":id.if_miss}"]},"import_details.single_index":{"_definition.id":["_import_details.single_index"],"_definition.update":["2015-04-24"],"_definition.class":["Attribute"],"_description.text":[" \n     One of the indices permitted in the entries of values of attribute _import_details.single."],"_name.category_id":["import_details"],"_name.object_id":["single_index"],"_type.purpose":["Internal"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["file","save","mode","dupl","miss"],"_enumeration_set.detail":["filename/URI of source dictionary","save framecode of source definition","mode for including save frames","option for duplicate entries","option for missing duplicate entries"]},"loop":{"_definition.id":["LOOP"],"_definition.scope":["Category"],"_definition.class":["Set"],"_definition.update":["2011-06-20"],"_description.text":["\n     Attributes for looped lists."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["LOOP"]},"loop.level":{"_definition.id":["_loop.level"],"_definition.class":["Attribute"],"_definition.update":["2012-05-07"],"_description.text":["\n     Specifies the level of the loop structure in which a defined\n     item must reside if it used in a looped list."],"_name.category_id":["loop"],"_name.object_id":["level"],"_type.purpose":["Number"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Index"],"_enumeration.default":["1"],"_enumeration.range":["1:"]},"method":{"_definition.id":["METHOD"],"_definition.scope":["Category"],"_definition.class":["Loop"],"_definition.update":["2013-09-08"],"_description.text":["\n     Methods used for evaluating, validating and defining items."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["METHOD"],"_category.key_id":["_method.purpose"],"_category_key.name":["_method.purpose"]},"method.expression":{"_definition.id":["_method.expression"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     The method expression for the defined item."],"_name.category_id":["method"],"_name.object_id":["expression"],"_type.purpose":["Method"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Text"]},"method.purpose":{"_definition.id":["_method.purpose"],"_definition.class":["Attribute"],"_definition.update":["2006-11-16"],"_description.text":["\n     The purpose and scope of the method expression."],"_name.category_id":["method"],"_name.object_id":["purpose"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Evaluation","Definition","Validation"],"_enumeration_set.detail":["method evaluates an item from related item values","method generates attribute value(s) in the definition","method compares an evaluation with existing item value"],"_enumeration.default":["Evaluation"]},"name":{"_definition.id":["NAME"],"_definition.scope":["Category"],"_definition.class":["Set"],"_definition.update":["2011-06-20"],"_description.text":["\n     Attributes for identifying items and item categories."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["NAME"]},"name.category_id":{"_definition.id":["_name.category_id"],"_definition.class":["Attribute"],"_definition.update":["2011-07-27"],"_description.text":["\n     The name of the category in which a category or item resides."],"_name.category_id":["name"],"_name.object_id":["category_id"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Name"]},"name.linked_item_id":{"_definition.id":["_name.linked_item_id"],"_definition.class":["Attribute"],"_definition.update":["2011-12-08"],"_description.text":["\n     Dataname of an equivalent item in another category which has a \n     common set of values, or, in the definition of a type Su\n     item is the name of the associated Measurement item to \n     which the standard uncertainty applies."],"_name.category_id":["name"],"_name.object_id":["linked_item_id"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Tag"]},"name.object_id":{"_definition.id":["_name.object_id"],"_definition.class":["Attribute"],"_definition.update":["2011-07-27"],"_description.text":["\n     The object name of a category or name unique within the \n     category or family of categories."],"_name.category_id":["name"],"_name.object_id":["object_id"],"_type.purpose":["Identify"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Name"]},"type":{"_definition.id":["TYPE"],"_definition.scope":["Category"],"_definition.class":["Set"],"_definition.update":["2011-06-26"],"_description.text":["\n    Attributes which specify the 'typing' of data items."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["TYPE"]},"type.container":{"_definition.id":["_type.container"],"_definition.class":["Attribute"],"_definition.update":["2013-04-07"],"_description.text":["\n     The CONTAINER type of the defined data item value. "],"_name.category_id":["type"],"_name.object_id":["container"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Single","Multiple","List","Array","Matrix","Table","Ref-table"],"_enumeration_set.detail":["single value","values as List or by boolean ,|&!* or range : ops","ordered set of values bounded by [] and separated by\n                             commas. Elements need not be of same contents type.","ordered set of numerical values bounded by [] and \n                             separated by commas. Operations across arrays are\n                             equivalent to operations across elements of the Array.","ordered set of numerical values for a tensor bounded by \n                             [] and separated by commas. Tensor operations such as\n                             dot and cross products, are valid cross matrix objects.","id:value elements bounded by {}; separated by commas","a STAR construction with key:value elements bounded\n                             by ${..}$ and separated by commas.\n                             The id tags below are privileged and optional.\n                             source  - filename or URI\n                             block   - data blockname\n                             frame   - framecode or [framecode,framecode,..]\n                             item    - dataname or [dataname,dataname,..]\n                             key     - key value if item is in a list"],"_enumeration.default":["Single"]},"type.contents":{"_definition.id":["_type.contents"],"_definition.class":["Attribute"],"_definition.update":["2013-04-24"],"_description.text":["\n     Syntax of the value elements within the container type. \n     This may be a single enumerated code, or, in the case of a list, \n     a comma-delimited sequence of codes, or, if there are alternate \n     types, a boolean-linked (or range) sequence of codes.\n     The typing of elements is determined by the replication \n     of the minimum set of states declared.   Where the definition is of\n     a 'Table' container this attribute describes\n     the construction of the value elements within those (Table) values."],"_name.category_id":["type"],"_name.object_id":["contents"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Multiple"],"_type.contents":["Code"],"_enumeration_set.state":["Text","Code","Name","Tag","Filename","Uri","Date","Version","Dimension","Range","Count","Index","Integer","Real","Imag","Complex","Binary","Hexadecimal","Octal","Implied","ByReference"],"_enumeration_set.detail":["case-sens strings or lines of STAR characters","case-insens contig. string of STAR characters","case-insens contig. string of alpha-num chars or underscore","case-insens contig. STAR string with leading underscore","case-sens string indentifying an external file","case-sens string as universal resource indicator of a file","ISO standard date format <yyyy>-<mm>-<dd>","version digit string of the form <major>.<version>.<update>","integer limits of an Array/Matrix/List in square brackets","inclusive range of numerical values min:max","unsigned integer number","unsigned non-zero integer number","positive or negative integer number","floating-point real number","floating-point imaginary number","complex number <R>+j<I>","binary number \\b<N>","hexadecimal number \\x<N>","octal number \\o<N>","implied by the context of the attribute","The contents have the same form as those of the attribute referenced by\n                            _type.contents_referenced_id."],"_enumeration.default":["Text"],"_description_example.case":["Integer","Real,Integer","List(Real,Code)","Text|Real"],"_description_example.detail":["content is a single or multiple integer(s)","List elements of a real number and an integer","List of Lists of a real number and a code","content is either text OR a real number"]},"type.contents_referenced_id":{"_definition.id":["_type.contents_referenced_id"],"_definition.update":["2015-04-24"],"_definition.class":["Attribute"],"_description.text":["\n     The value of the _definition.id attribute of an attribute definition\n     whose type is to be used also as the type of this item.  Meaningful only\n     when this item's _type.contents attribute has value 'ByReference'."],"_name.category_id":["type"],"_name.object_id":["contents_referenced_id"],"_type.purpose":["Identify"],"_type.container":["Single"],"_type.contents":["Tag"]},"type.dimension":{"_definition.id":["_type.dimension"],"_definition.class":["Attribute"],"_definition.update":["2013-04-17"],"_description.text":["\n     The dimensions of a list or matrix of elements as a text string \n     within bounding square brackets."],"_name.category_id":["type"],"_name.object_id":["dimension"],"_type.purpose":["Encode"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Dimension"],"_description_example.case":["[3,3]","[6]","[]"],"_description_example.detail":["3x3 matrix of elements","list of 6 elements","unknown number of list elements"]},"type.indices":{"_definition.id":["_type.indices"],"_definition.update":["2015-04-24"],"_definition.class":["Attribute"],"_description.text":["\n     Used to specify the syntax construction of indices of the entries in the\n     defined object when the defined object has 'Table' as its\n     _type.container attribute.  Values are a subset of the codes and\n     constructions defined for attribute _type.contents, accounting\n     for the fact that syntactically, indices are always case-sensitive\n     quoted strings.\n\n     Meaningful only when the defined item has _type.container 'Table'."],"_name.category_id":["type"],"_name.object_id":["indices"],"_type.purpose":["State"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Text","Filename","Code","Date","Uri","Version","ByReference"],"_enumeration_set.detail":["a case-sensitive string/lines of text","name of an external file","code used for indexing data or referencing data resources","ISO date format yyyy-mm-dd","an universal resource identifier string, per RFC 3986","version digit string of the form <major>.<version>.<update>","\n     Indices have the same form as the contents of the attribute identified by\n     _type.indices_referenced_id"],"_enumeration.default":["Text"],"_description_example.case":["Code","Uri"],"_description_example.detail":["indices belong to an enumerated set of pre-defined codes","indices have the form of URIs"]},"type.indices_referenced_id":{"_definition.id":["_type.indices_referenced_id"],"_definition.update":["2015-04-24"],"_definition.class":["Attribute"],"_description.text":["\n     The _definition.id attribute of a definition whose type describes the\n     form and construction of the indices of entries in values of the present item.\n\n     Meaningful only when the defined item's _type.container attribute has\n     value 'Table', and its _type.indices attribute has value 'ByReference'."],"_name.category_id":["type"],"_name.object_id":["indices_referenced_id"],"_type.purpose":["Identify"],"_type.container":["Single"],"_type.contents":["Tag"]},"type.purpose":{"_definition.id":["_type.purpose"],"_definition.class":["Attribute"],"_definition.update":["2013-03-06"],"_description.text":["\n     The primary purpose or function the defined data item serves in a\n     dictionary or a specific data instance."],"_name.category_id":["type"],"_name.object_id":["purpose"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Import","Method","Audit","Identify","Extend","Describe","Encode","State","Key","Link","Composite","Number","Measurand","SU","Internal"],"_enumeration_set.detail":["                  >>> Applied ONLY in the DDLm Reference Dictionary <<<\n                   Used to type the SPECIAL attribute \"_import.get\" that\n                   is present in dictionaries to instigate the importation\n                   of external dictionary definitions.","                  >>> Applied ONLY in the DDLm Reference Dictionary <<<\n                   Used to type the attribute \"_method.expression\" that \n                   is present in dictionary definitions to provide the \n                   text method expressing the defined item in terms of\n                   other defined items.","                  >>> Applied ONLY in the DDLm Reference Dictionary <<<\n                   Used to type attributes employed to record the audit \n                   definition information (creation date, update version and\n                   cross reference codes) of items, categories and files.","                  >>> Applied ONLY in the DDLm Reference Dictionary <<<\n                   Used to type attributes that identify an item tag (or\n                   part thereof), save frame or the URI of an external file. ","                  *** Used to EXTEND the DDLm Reference Dictionary ***\n                   Used in a definition, residing in the \"extensions\" \n                   save frame of a domain dictionary, to specify a new\n                   enumeration state using an Evaluation method.","                  Used to type items with values that are descriptive\n                   text intended for human interpretation.","                  Used to type items with values that are text or codes \n                   that are formatted to be machine parsible.","                  Used to type items with values that are restricted to \n                   codes present in their \"enumeration_set.state\" lists.","                  Used to type an item with a value that is unique within   \n                   the looped list of these items, and may be used as a\n                   reference \"key\" to identify a specific packet of items \n                   within the category.","                  Used to type an item with a value that is unique within\n                   a looped list of items belonging to another category.\n                   The definition of this item must contain the attribute\n                   \"_name.linked_item_id\" specifying the data name of the\n                   key item for this list. The defined item represents a\n                   a foreign key linking packets in this category list to \n                   packets in another category.","                  Used to type items with value strings composed of\n                   separate parts. These will usually need to be separated \n                   and parsed for complete interpretation and application.","                  Used to type items that are numerical and exact (i.e. \n                   no standard uncertainty value). ","                  Used to type an item with a numerically estimated value \n                   that has been recorded by measurement or derivation. This \n                   value must be accompanied by its standard uncertainty \n                   (SU) value, expressed either as:\n                     1) appended integers, in parentheses (), at the\n                        precision of the trailing digits,       or\n                     2) a separately defined item with the same name as the \n                        measurand item but with an additional suffix '_su'.","                  Used to type an item with a numerical value that is the \n                   standard uncertainty of an item with the identical name\n                   except for the suffix '_su'. The definition of an SU item \n                   must include the attribute \"_name.linked_item_id\" which\n                   explicitly identifies the associated measurand item.","                  Used to type items that serve only internal purposes of the dictionary\n                   in which they appear.  The particular purpose served is not defined by\n                   this state."],"_enumeration.default":["Describe"]},"type.source":{"_definition.id":["_type.source"],"_definition.class":["Attribute"],"_definition.update":["2013-04-16"],"_description.text":["\n     The origin or source of the defined data item, indicating by what \n     recording process it has been added to the domain instance."],"_name.category_id":["type"],"_name.object_id":["source"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration_set.state":["Recorded","Assigned","Related","Derived"],"_enumeration_set.detail":["               A value (numerical or otherwise) recorded by\n                observation or measurement during the experimental \n                collection of data. This item is PRIMITIVE.","               A value (numerical or otherwise) assigned as part of\n                the data collection, analysis or modelling required\n                for a specific domain instance. These assignments \n                often represent a decision made that determines the\n                course of the experiment (and therefore may be deemed\n                PRIMITIVE) or a particular choice in the way the data\n                was analysed (and therefore may be considered NOT\n                PRIMITIVE). ","               A value or tag used in the construction of looped   \n                lists of data. Typically identifying an item whose\n                unique value is the reference key for a loop category\n                and/or an item which as values in common with those \n                of another loop category and is considered a Link\n                between these lists.","               A quantity derived from other data items within the \n                domain instance. This item is NOT PRIMITIVE."],"_enumeration.default":["Selected"]},"units":{"_definition.id":["UNITS"],"_definition.scope":["Category"],"_definition.class":["Set"],"_definition.update":["2013-03-06"],"_description.text":["\n    The attributes for specifying units of measure."],"_name.category_id":["ATTRIBUTES"],"_name.object_id":["UNITS"]},"units.code":{"_definition.id":["_units.code"],"_definition.class":["Attribute"],"_definition.update":["2012-01-25"],"_description.text":["\n     A code which identifies the units of measurement."],"_name.category_id":["units"],"_name.object_id":["code"],"_type.purpose":["State"],"_type.source":["Assigned"],"_type.container":["Single"],"_type.contents":["Code"],"_enumeration.default":["Arbitrary"],"_import.get":[[{"save":"units_code","file":"templ_enum.cif"}]]}}}}},"mmcif_ddl.dic":{"CIF-JSON":{"Metadata":{"cif-version":"1.1","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"mmcif_ddl.dic":{"_datablock.id":["mmcif_ddl.dic"],"_datablock.description":["\n     This data block holds the core DDL."],"_dictionary.datablock_id":["mmcif_ddl.dic"],"_dictionary.title":["mmcif_ddl.dic"],"_dictionary.version":["2.1.6"],"_dictionary_history.version":["1.1","1.2.1","1.2.9","2.0.1","2.0.2","2.0.3","2.0.4","2.0.5","2.0.6","2.0.7","2.0.8","2.0.9","2.0.10","2.0.11","2.0.12","2.0.13","2.0.14","2.0.15","2.0.16","2.0.17","2.1.0","2.1.1","2.1.2","2.1.3","2.1.5","2.1.6"],"_dictionary_history.update":["1994-07-25","1994-09-18","1994-10-05","1994-10-15","1994-10-16","1994-10-17","1994-10-20","1994-10-20","1994-10-20","1994-11-03","1994-11-10","1994-11-14","1994-11-23","1994-11-28","1994-11-30","1994-12-12","1994-12-15","1995-02-13","1995-06-18","1995-06-22","1995-07-20","1995-09-26","1997-01-24","2000-10-16","2003-06-23","2004-04-15"],"_dictionary_history.revision":["\n       DDL 1.1 from Syd Hall et. al.","\n       Changes:.........etc. etc. John Westbrook","\n       Reflect the results of the Treaty of Brussels. JW.","\n       Adapted for closer mapping to DDL1.3 and clearer presentation. SRH/NS.","\n       Even closer...................  SRH/NS.","\n       Coming to grips with the links and dependencies..... SRH/NS.","\n       Backed in changes from mm-ddl 1.2.12\n       Many other changes  ...  (JW)","\n       Some small adjustments..........SRH.","\n       More small adjustments..........JW.","\n       Changes:  (JW)\n         + Place all item and item_linked category definitions with the parent\n           item.\n         + Fixed a number of not so trivial typos.\n         + Corrected errors in the data type conversion table.\n         + Corrected key item inconsistencies.\n         + Added the item_aliases category.","\n       Miscellaneous corrections:  (JW)\n         +    defined sub_category_group\n         +    corrected typo in category_examples.id definition\n         +    added  _item_type_conditions.name in item category\n         +    added  _item_structure.name in item category\n         +    corrected typo in item_aliases category definition\n         +    corrected typo in sub_category.method_id  definition","\n       Changes: (JW)\n         +    added ITEM_UNITS, ITEM_UNITS_LIST, and UNITS_CONVERSION\n              categories.\n         +    added an additional primitive type for character type items\n              for which comparisons must be case insensitive.\n              Since it is customary to permit item names and category\n              identifiers to be specified in mixed case, it is necessary\n              to declare that case should NOT be considered in any\n              comparisons of these items.","\n       Changes: (JW)\n         +    Several name category changes for the sake of consistency:\n                enumeration         -> item_enumeration\n                enumeration_default -> item_enumeration_default\n                enumeration_limit   -> item_enumeration_limit\n                units_conversion    -> item_units_conversion\n         +    Added _item_related.function_code alternate_exclusive\n              to identify mutually exclusive alternative declarations\n              of the same item.\n         +    Added structure options for real symmetric matrices.\n         +    Changed from zero based indices to one based indices\n              for compatibility with existing matrix component\n              definitions.\n         +    Add _item_linked.parent_name to the key of the item_linked\n              category.\n         +    Reorder items in the DDL so be alphabetical within\n              category groups.","\n       Changes: (JW)\n         +    Corrected spelling error for the data type code in\n              the DICTIONARY_HISTORY category.\n         +    Add category BLOCK to hold the data block name and data\n              block description.  The block identifier was also added\n              to  the key of the item category.  The block identifier\n              can be implicitly derived from the STAR \"data_\" delimiter.\n              This identifier is required to form the key for categories\n              which are conceptually related to the data block as a\n              whole.","\n       Changes: (JW)\n         +    Added a data item _block.scope to indicate the scope of\n              data item names defined within included data blocks.","\n       Changes: (JW)\n         +    Deleted data item _block.scope.\n         +    Changed DICTIONARY category key to _dictionary.block_id\n              to guarantee only one dictionary definition per block.\n         +    Deleted data item _item.block_id as this will be replaced\n              by an item address syntax that will include block, save\n              frame, and url.","\n       Changes: (JW)\n         +    Made some terminology changes suggested by PMDF\n              _item_enumeration.code   -> _item_enumeration.value\n              ITEM_ENUMERATION_DEFAULT -> ITEM_DEFAULT\n              ITEM_ENUMERATION_LIMIT   -> ITEM_RANGE\n         +    Added item _item_type_list.detail\n         +    Version 2.0.14 is being frozen and exported.","\n       Changes: (JW)\n         +    Added '_' prefix to all data item save frame names.\n              References to data item names now always include\n              a leading underscore independent of the usage context.\n         +    A few miscellaneous corrections.","\n       Changes: (JW)\n         +    Revised the block level categories in the following ways:\n                Changed category BLOCK to DATA_BLOCK.\n                Added connection from _data_block.id to _category.implicit_key\n                in order to provide a formal means of merging the contents\n                of categories between data blocks.\n         +    Moved ennumerations for _method_list.code and\n              method_list.language to examples.\n         +    Removed symmetric matrix options from the ennumerations\n              for _item_structure.organization.\n         +    Added _item_related.function codes for 'associated_value',\n              'associated_esd', 'replaces' and 'replacedby'\n         +    Added data items _item_aliases.dictionary and\n              _item_aliases.dictionary_version.\n         +    Reorganized method categories such that multiple methods can\n              be applied at each level of data structure.  Introduced a\n              consistent set of categories to hold method associations:\n              ITEM_METHODS, CATEGORY_METHODS, SUB_CATEGORY_METHODS, and\n              DATA_BLOCK_METHODS.  Removed data items  _category.method_id\n              _sub_category.method_id.","\n       Changes: (JW)\n         +    Quoted data vaules containing the leading string  'data_'.","\n       Changes: (JW)\n       Final adjustments before the first release of the mmCIF dictionary:\n             + changed data_block to datablock to avoid any problems with\n               the STAR data_ reserved token.\n             + created new category to hold item subcategory associations\n               and deleted the subcategory attribute from ITEM category.\n             + modified regular expressions to reflect limitations observed\n               on several platforms.\n             + expanded the ennumeration of _item_related.function_code.\n             + removed default value from _item.manadatory_code.\n             + removed type construct for date and changed date data type\n               to yyyy-mm-dd\n             + added less restrictive data type for alias names.","\n       Changes: (JW)\n             + Changed regular expressions for type code to permit\n               single quote.\n             + Corrected regular expression syntax for type name and\n               type date.\n             + Corrected lower bound description for item_range.minimum.\n               The incorrect <= condition is changed to <.\n             + _item_mandatory.code has been now a mandatory item.\n             + _item_aliases.dictionary and _item_aliases.dictionary_version\n               are added to the composite key for category ITEM_ALIASES.\n             + _datablock.id data type changes to type code.\n             + Shortened the name _item_aliases.dictionary_version to\n               _item_aliases.version","\n       Changes: (JW)\n             + Added associated_error to the enumeration list of\n               _item_related.function_code.","\n       Changes: (JW)\n             + Changed data type for regular expression in\n               _item_type_list.construct to type text.","      Changes: (JW)\n             + NDB extensions adopted into ddl_core\n             + New partitioning scheme implemented","      Changes: (JW)\n             + Name changed to mmcif_ddl.dic"],"_item_type_list.code":["code","char","text","int","name","aliasname","idname","any","yyyy-mm-dd"],"_item_type_list.primitive_code":["char","char","char","numb","uchar","uchar","uchar","char","char"],"_item_type_list.detail":["A single word","A single line of text","Text which may span lines","Unsigned integer data","A data item name (restrictive type)","A DDL 1.4 data item name (less restrictive type)","A data item name component or identifier","Any data type","A date format"],"_item_type_list.construct":["[^\\t\\n \"]*","[^\\n]*",".*","[0-9]+","_[_A-Za-z0-9]+[.][][_A-Za-z0-9\\<\\>%/-]+","_[^\\t\\n \"]+","[_A-Za-z0-9]+",".*","[0-9][0-9][0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]"],"_category_group_list.id":["ddl_group","datablock_group","category_group","sub_category_group","item_group","dictionary_group","compliance_group"],"_category_group_list.parent_id":[false,"ddl_group","ddl_group","ddl_group","ddl_group","ddl_group","ddl_group"],"_category_group_list.description":["\n     Component categories of the macromolecular DDL","\n     Categories that describe the characteristics of data blocks.","\n     Categories that describe the characteristics of categories.","\n     Categories that describe the characteristics of subcategories.","\n     Categories that describe the characteristics of data items.","\n     Categories that describe the dictionary.","\n     Categories that are retained specifically for compliance with\n     older versions of the DDL."],"Frames":{"datablock":{"_category.description":["\n     Attributes defining the characteristics of a data block."],"_category.id":["datablock"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["datablock"],"_category_key.name":["_datablock.id"],"_category_group.id":["ddl_group","datablock_group"],"_category_group.category_id":["datablock","datablock"]},"_datablock.id":{"_item_description.name":["_datablock.id"],"_item_description.description":["\n     The identity of the data block."],"_item.name":["_datablock.id"],"_item.category_id":["datablock"],"_item.mandatory_code":["implicit"],"_item_type.name":["_datablock.id"],"_item_type.code":["code"],"_item_linked.parent_name":["_datablock.id","_datablock.id","_datablock.id"],"_item_linked.child_name":["_datablock_methods.datablock_id","_dictionary.datablock_id","_category.implicit_key"]},"_datablock.description":{"_item_description.name":["_datablock.description"],"_item_description.description":["\n     Text description of the data block."],"_item.name":["_datablock.description"],"_item.category_id":["datablock"],"_item.mandatory_code":["yes"],"_item_type.name":["_datablock.description"],"_item_type.code":["text"]},"datablock_methods":{"_category.description":["\n    Attributes specifying the association between data blocks and methods."],"_category.id":["datablock_methods"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["datablock_methods","datablock_methods"],"_category_key.name":["_datablock_methods.method_id","_datablock_methods.datablock_id"],"_category_group.id":["ddl_group","datablock_group"],"_category_group.category_id":["datablock_methods","datablock_methods"]},"_datablock_methods.datablock_id":{"_item_description.name":["_datablock_methods.datablock_id"],"_item_description.description":["\n     Identifier of data block."],"_item.name":["_datablock_methods.datablock_id"],"_item.category_id":["datablock_methods"],"_item.mandatory_code":["implicit"],"_item_type.name":["_datablock_methods.datablock_id"],"_item_type.code":["code"]},"_datablock_methods.method_id":{"_item_description.name":["_datablock_methods.method_id"],"_item_description.description":["\n     Unique method identifier associated with a data block."],"_item.name":["_datablock_methods.method_id"],"_item.category_id":["datablock_methods"],"_item.mandatory_code":["yes"],"_item_type.name":["_datablock_methods.method_id"],"_item_type.code":["idname"]},"category":{"_category.description":["\n     Attributes defining the functionality for the entire category."],"_category.id":["category"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["category"],"_category_key.name":["_category.id"],"_category_group.id":["ddl_group","category_group"],"_category_group.category_id":["category","category"]},"_category.id":{"_item_description.name":["_category.id"],"_item_description.description":["\n     The identity of the data category. 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item"],"_item.name":["_item_methods.name"],"_item.category_id":["item_methods"],"_item.mandatory_code":["implicit"],"_item_type.name":["_item_methods.name"],"_item_type.code":["name"]},"_item_methods.method_id":{"_item_description.name":["_item_methods.method_id"],"_item_description.description":["\n     The name of itemthe method"],"_item.name":["_item_methods.method_id"],"_item.category_id":["item_methods"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_methods.method_id"],"_item_type.code":["idname"]},"item_range":{"_category.description":["\n     The range of permissible values of a data item.  When multiple\n     ranges are specified they are interpreted sequentially\n     using a logical OR.  To specify that an item value may be\n     equal to a boundary value,  specify an item range where the\n     maximum and mimimum values equal the boundary value."],"_category.id":["item_range"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_range","item_range","item_range"],"_category_key.name":["_item_range.name","_item_range.minimum","_item_range.maximum"],"_category_group.id":["ddl_group","item_group"],"_category_group.category_id":["item_range","item_range"]},"_item_range.name":{"_item_description.name":["_item_range.name"],"_item_description.description":["\n     Name of data item ..."],"_item.name":["_item_range.name"],"_item.category_id":["item_range"],"_item.mandatory_code":["implicit"],"_item_type.name":["_item_range.name"],"_item_type.code":["name"]},"_item_range.minimum":{"_item_description.name":["_item_range.minimum"],"_item_description.description":["\n     Minimum permissible value of a data item or the lower bound\n     of a permissible range.  ( minimum value <  data value)"],"_item.name":["_item_range.minimum"],"_item.category_id":["item_range"],"_item.mandatory_code":["no"],"_item_type.name":["_item_range.minimum"],"_item_type.code":["any"]},"_item_range.maximum":{"_item_description.name":["_item_range.maximum"],"_item_description.description":["\n     Maximum permissible value of a data item or the upper bound\n     of a permissible range.  ( maximum value >  data value)"],"_item.name":["_item_range.maximum"],"_item.category_id":["item_range"],"_item.mandatory_code":["no"],"_item_type.name":["_item_range.maximum"],"_item_type.code":["any"]},"item_related":{"_category.description":["\n    Attributes which specify recognized relationships between data items."],"_category.id":["item_related"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_related","item_related","item_related"],"_category_key.name":["_item_related.name","_item_related.related_name","_item_related.function_code"],"_category_group.id":["ddl_group","item_group"],"_category_group.category_id":["item_related","item_related"]},"_item_related.name":{"_item_description.name":["_item_related.name"],"_item_description.description":["\n     Identifies a defined data item ..."],"_item.name":["_item_related.name"],"_item.category_id":["item_related"],"_item.mandatory_code":["implicit"],"_item_type.name":["_item_related.name"],"_item_type.code":["name"]},"_item_related.related_name":{"_item_description.name":["_item_related.related_name"],"_item_description.description":["\n     Identifies a data item by name which is closely related to the\n     defined data item by the manner described by _item_related.function_code"],"_item.name":["_item_related.related_name"],"_item.category_id":["item_related"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_related.related_name"],"_item_type.code":["name"]},"_item_related.function_code":{"_item_description.name":["_item_related.function_code"],"_item_description.description":["\n     The code for the type of relationship of the item identified by\n     _item_related.name and the defined item.\n\n      ALTERNATE  indicates that the item identified in\n      _item_related.related_name is an alternative expression in terms\n      of its application and attributes to the item in this definition.\n\n      ALTERNATE_EXCLUSIVE indicates that the item identified in\n      _item_related.related_name is an alternative expression in terms\n      of its application and attributes to the item in this definition.\n      Only one of the alternative forms may be specified.\n\n      CONVENTION  indicates that the item identified in\n      _item_related.related_name differs from the defined item only\n      in terms of a convention in its expression.\n\n      CONVERSION_CONSTANT indicates that the item identified in\n      _item_related.related_name differs from the defined item only\n      by a known constant.\n\n      CONVERSION_ARBITRARY indicates that the item identified in\n      _item_related.related_name differs from the defined item only\n      by a arbitrary constant.\n\n      REPLACES  indicates that the defined item replaces the item identified\n      in _item_related.related_name.\n\n      REPLACEDBY  indicates that the defined item is replaced by the\n      item identified in  _item_related.related_name.\n\n      ASSOCIATED_VALUE indicates that the item identified in\n      _item_related.related_name is meaningful when associated with the\n      defined item.\n\n      ASSOCIATED_ESD indicates that the item identified in\n      _item_related.related_name is the estimated standard deviation of\n      of the defined item."],"_item.name":["_item_related.function_code"],"_item.category_id":["item_related"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_related.function_code"],"_item_type.code":["code"],"_item_enumeration.name":["_item_related.function_code","_item_related.function_code","_item_related.function_code","_item_related.function_code","_item_related.function_code","_item_related.function_code","_item_related.function_code","_item_related.function_code","_item_related.function_code","_item_related.function_code"],"_item_enumeration.value":["alternate","alternate_exclusive","convention","conversion_constant","conversion_arbitrary","replaces","replacedby","associated_value","associated_esd","associated_error"],"_item_enumeration.detail":["alternate form of the item","mutually exclusive alternate form of the item","depends on defined convention","related by a known conversion factor","related by a arbitrary conversion factor","a replacement definition","an obsolete definition","a meaningful value when related to the item","an estimated standard deviation of the item","an estimated error of the item"]},"item_structure":{"_category.description":["\n    This category holds the association between data items and\n    named vector/matrix declarations."],"_category.id":["item_structure"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_structure"],"_category_key.name":["_item_structure.name"],"_category_group.id":["ddl_group","item_group"],"_category_group.category_id":["item_structure","item_structure"]},"_item_structure.name":{"_item_description.name":["_item_structure.name"],"_item_description.description":["\n     The name of data item"],"_item.name":["_item_structure.name"],"_item.category_id":["item_structure"],"_item.mandatory_code":["implicit"],"_item_type.name":["_item_structure.name"],"_item_type.code":["name"]},"_item_structure.code":{"_item_description.name":["_item_structure.code"],"_item_description.description":["\n     Provides an indirect reference into the list of structure\n     type definition in category item_structure_list."],"_item.name":["_item_structure.code"],"_item.category_id":["item_structure"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_structure.code"],"_item_type.code":["code"]},"_item_structure.organization":{"_item_description.name":["_item_structure.organization"],"_item_description.description":["\n     Identifies if the struct is defined in column or row major order.\n     Only the unique elements of symmetric matrices are specified."],"_item.name":["_item_structure.organization"],"_item.category_id":["item_structure"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_structure.organization"],"_item_type.code":["code"],"_item_enumeration.name":["_item_structure.organization","_item_structure.organization"],"_item_enumeration.value":["columnwise","rowwise"],"_item_enumeration.detail":["column major order","row major order"]},"item_structure_list":{"_category.description":["\n     This category holds a description for each structure type."],"_category.id":["item_structure_list"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_structure_list","item_structure_list"],"_category_key.name":["_item_structure_list.code","_item_structure_list.index"],"_category_group.id":["ddl_group","item_group"],"_category_group.category_id":["item_structure_list","item_structure_list"]},"_item_structure_list.code":{"_item_description.name":["_item_structure_list.code"],"_item_description.description":["\n     The name of the matrix/vector structure declaration."],"_item.name":["_item_structure_list.code"],"_item.category_id":["item_structure_list"],"_item.mandatory_code":["yes"],"_item_linked.parent_name":["_item_structure_list.code"],"_item_linked.child_name":["_item_structure.code"],"_item_type.name":["_item_structure_list.code"],"_item_type.code":["code"]},"_item_structure_list.index":{"_item_description.name":["_item_structure_list.index"],"_item_description.description":["\n    Identifies the one based index of a row/column of the structure."],"_item.name":["_item_structure_list.index"],"_item.category_id":["item_structure_list"],"_item.mandatory_code":["yes"],"_item_range.name":["_item_structure_list.index","_item_structure_list.index"],"_item_range.minimum":["1","1"],"_item_range.maximum":["1",false],"_item_type.name":["_item_structure_list.index"],"_item_type.code":["int"]},"_item_structure_list.dimension":{"_item_description.name":["_item_structure_list.dimension"],"_item_description.description":["\n    Identifies the length of this row/column of the structure."],"_item.name":["_item_structure_list.dimension"],"_item.category_id":["item_structure_list"],"_item.mandatory_code":["yes"],"_item_range.name":["_item_structure_list.dimension","_item_structure_list.dimension"],"_item_range.minimum":["1","1"],"_item_range.maximum":["1",false],"_item_type.name":["_item_structure_list.dimension"],"_item_type.code":["int"]},"item_sub_category":{"_category.description":["\n     This category assigns data items to subcategories."],"_category.id":["item_sub_category"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_sub_category","item_sub_category"],"_category_key.name":["_item_sub_category.id","_item_sub_category.name"],"_category_group.id":["sub_category_group","item_group"],"_category_group.category_id":["item_sub_category","item_sub_category"]},"_item_sub_category.name":{"_item_description.name":["_item_sub_category.name"],"_item_description.description":["\n    The name of data item"],"_item.name":["_item_sub_category.name"],"_item.category_id":["item_sub_category"],"_item.mandatory_code":["implicit"],"_item_type.name":["_item_sub_category.name"],"_item_type.code":["name"]},"_item_sub_category.id":{"_item_description.name":["_item_sub_category.id"],"_item_description.description":["\n    The identifier of subcategory"],"_item.name":["_item_sub_category.id"],"_item.category_id":["item_sub_category"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_sub_category.id"],"_item_type.code":["idname"]},"item_type":{"_category.description":["\n     Attributes for specifying the data type code for each data item."],"_category.id":["item_type"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_type"],"_category_key.name":["_item_type.name"],"_category_group.id":["ddl_group","item_group"],"_category_group.category_id":["item_type","item_type"]},"_item_type.name":{"_item_description.name":["_item_type.name"],"_item_description.description":["\n    The name of data item"],"_item.name":["_item_type.name"],"_item.category_id":["item_type"],"_item.mandatory_code":["implicit"],"_item_type.name":["_item_type.name"],"_item_type.code":["name"]},"_item_type.code":{"_item_description.name":["_item_type.code"],"_item_description.description":["\n    Data type of defined data item"],"_item.name":["_item_type.code"],"_item.category_id":["item_type"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_type.code"],"_item_type.code":["code"]},"item_type_conditions":{"_category.description":["\n    Attributes for specifying additional conditions associated with\n    the data type of the item."],"_category.id":["item_type_conditions"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_type_conditions"],"_category_key.name":["_item_type_conditions.name"],"_category_group.id":["ddl_group","item_group","compliance_group"],"_category_group.category_id":["item_type_conditions","item_type_conditions","item_type_conditions"]},"_item_type_conditions.name":{"_item_description.name":["_item_type_conditions.name"],"_item_description.description":["\n     The name of data item"],"_item.name":["_item_type_conditions.name"],"_item.category_id":["item_type_conditions"],"_item.mandatory_code":["implicit"],"_item_type.name":["_item_type_conditions.name"],"_item_type.code":["name"]},"_item_type_conditions.code":{"_item_description.name":["_item_type_conditions.code"],"_item_description.description":["\n     Codes defining conditions on the _item_type.code specification.\n\n     'esd' permits a number string to contain an appended standard\n           deviation number enclosed within parentheses. E.g. 4.37(5)\n\n     'seq' permits data to be declared as a sequence of values\n           separated by a comma <,> or a colon <:>.\n           * The sequence v1,v2,v3,. signals that v1, v2, v3, etc.\n             are alternative values or the data item.\n           * The sequence v1:v2 signals that v1 and v2 are the boundary\n             values of a continuous range of values. This mechanism\n             was used to specify permitted ranges of an item in\n             previous DDL versions.\n      Combinations of alternate and range sequences are permitted."],"_item.name":["_item_type_conditions.code"],"_item.category_id":["item_type_conditions"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_type_conditions.code"],"_item_type.code":["code"],"_item_enumeration.name":["_item_type_conditions.code","_item_type_conditions.code","_item_type_conditions.code"],"_item_enumeration.value":["none","esd","seq"],"_item_enumeration.detail":["no extra conditions apply to this data item","numbers may have esd values appended within ()","data may be declared as a comma or colon separated sequence"]},"item_type_list":{"_category.description":["\n     Attributes which define each type code."],"_category.id":["item_type_list"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_type_list"],"_category_key.name":["_item_type_list.code"],"_category_group.id":["ddl_group","item_group"],"_category_group.category_id":["item_type_list","item_type_list"]},"_item_type_list.code":{"_item_description.name":["_item_type_list.code"],"_item_description.description":["\n     The codes specifying the nature of the data value."],"_item.name":["_item_type_list.code"],"_item.category_id":["item_type_list"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_type_list.code"],"_item_type.code":["code"],"_item_linked.child_name":["_item_type.code"],"_item_linked.parent_name":["_item_type_list.code"]},"_item_type_list.primitive_code":{"_item_description.name":["_item_type_list.primitive_code"],"_item_description.description":["\n     The codes specifying the primitive type of the data value."],"_item.name":["_item_type_list.primitive_code"],"_item.category_id":["item_type_list"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_type_list.primitive_code"],"_item_type.code":["code"],"_item_enumeration.name":["_item_type_list.primitive_code","_item_type_list.primitive_code","_item_type_list.primitive_code","_item_type_list.primitive_code"],"_item_enumeration.value":["numb","char","uchar","null"],"_item_enumeration.detail":["numerically-interpretable string","character or text string (case-sensitive)","character or text string (case-insensitive)","for dictionary purposes only"]},"_item_type_list.construct":{"_item_description.name":["_item_type_list.construct"],"_item_description.description":["\n    When a data value can be defined as a pre-determined sequence of\n    characters, or optional characters, or data names (for which the\n    definition is also available), it is specified as a construction.\n    The rules of construction conform to the the regular expression\n    (REGEX) specificatiopns detailed in the IEEE document P1003.2\n    Draft 11.2 Sept 1991 (ftp file '/doc/POSIX/1003.2/p121-140').\n    Resolved data names for which _item_type_list.construct\n    specifications exist are replaced by these constructions,\n    otherwise the data name string is not replaced."],"_item.name":["_item_type_list.construct"],"_item.category_id":["item_type_list"],"_item.mandatory_code":["no"],"_item_type.name":["_item_type_list.construct"],"_item_type.code":["text"],"_item_examples.name":["_item_type_list.construct"],"_item_examples.case":["{_year}-{_month}-{_day}"],"_item_examples.detail":["typical construction for _date"]},"_item_type_list.detail":{"_item_description.name":["_item_type_list.detail"],"_item_description.description":["\n     An optional description of the data type"],"_item.name":["_item_type_list.detail"],"_item.category_id":["item_type_list"],"_item.mandatory_code":["no"],"_item_type.name":["_item_type_list.detail"],"_item_type.code":["text"]},"item_units":{"_category.description":["\n     Specifies the physical units in which data items are expressed."],"_category.id":["item_units"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_units"],"_category_key.name":["_item_units.name"],"_category_group.id":["ddl_group","item_group"],"_category_group.category_id":["item_units","item_units"]},"_item_units.name":{"_item_description.name":["_item_units.name"],"_item_description.description":["\n     The name of data item"],"_item.name":["_item_units.name"],"_item.category_id":["item_units"],"_item.mandatory_code":["implicit"],"_item_type.name":["_item_units.name"],"_item_type.code":["name"]},"_item_units.code":{"_item_description.name":["_item_units.code"],"_item_description.description":["\n     The identifier of unit in which the data item is expressed."],"_item.name":["_item_units.code"],"_item.category_id":["item_units"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_units.code"],"_item_type.code":["code"]},"item_units_conversion":{"_category.description":["\n     Conversion factors between the various units of measure defined\n     in the ITEM_UNITS_LIST category."],"_category.id":["item_units_conversion"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_units_conversion","item_units_conversion"],"_category_key.name":["_item_units_conversion.from_code","_item_units_conversion.to_code"],"_category_group.id":["ddl_group","item_group"],"_category_group.category_id":["item_units_conversion","item_units_conversion"]},"_item_units_conversion.from_code":{"_item_description.name":["_item_units_conversion.from_code"],"_item_description.description":["\n     The unit system on which the conversion operation is applied\n     to produce the unit system specified in _item_units_conversion.to_code.\n\n         <to_code> =  <from_code> <operator> <factor>"],"_item.name":["_item_units_conversion.from_code"],"_item.category_id":["item_units_conversion"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_units_conversion.from_code"],"_item_type.code":["code"]},"_item_units_conversion.to_code":{"_item_description.name":["_item_units_conversion.to_code"],"_item_description.description":["\n     The unit system produced after an operation is applied to the unit\n     system specified by  _item_units_conversion.from_code.\n\n         <to_code> =  <from_code> <operator> <factor>"],"_item.name":["_item_units_conversion.to_code"],"_item.category_id":["item_units_conversion"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_units_conversion.to_code"],"_item_type.code":["code"]},"_item_units_conversion.operator":{"_item_description.name":["_item_units_conversion.operator"],"_item_description.description":["\n     The arithmetic operator required to convert between the\n     unit systems:\n         <to_code> =  <from_code> <operator> <factor>"],"_item.name":["_item_units_conversion.operator"],"_item.category_id":["item_units_conversion"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_units_conversion.operator"],"_item_type.code":["code"],"_item_enumeration.name":["_item_units_conversion.operator","_item_units_conversion.operator","_item_units_conversion.operator","_item_units_conversion.operator"],"_item_enumeration.value":["+","-","*","/"],"_item_enumeration.detail":["addition","subtraction","multiplication","division"]},"_item_units_conversion.factor":{"_item_description.name":["_item_units_conversion.factor"],"_item_description.description":["\n     The arithmetic operation required to convert between the\n     unit systems:\n         <to_code> =  <from_code> <operator> <factor>"],"_item.name":["_item_units_conversion.factor"],"_item.category_id":["item_units_conversion"],"_item.mandatory_code":["yes"],"_item_type.name":["_item_units_conversion.factor"],"_item_type.code":["any"]},"item_units_list":{"_category.description":["\n     Attributes which describe the physical units of measure\n     in which data items may be expressed."],"_category.id":["item_units_list"],"_category.mandatory_code":["no"],"_category.implicit_key":["mmcif_ddl.dic"],"_category_key.id":["item_units_list"],"_category_key.name":["_item_units_list.code"],"_category_group.id":["ddl_group","item_group"],"_category_group.category_id":["item_units_list","item_units_list"]},"_item_units_list.code":{"_item_description.name":["_item_units_list.code"],"_item_description.description":["\n     The code specifying the name of the unit of 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  Highlighted all notes with # %%%%% surrounds.","\n   Started moving examples to *_appendix data items.","\n   Started moving core data names to the *_appendix data items","\n   Added example for _symmetry_","\n   Finished moving examples to *_appendix data items","\n   Dealt with many issues raised by SR Hall.\n   Some were merely typographical.\n   Changed temp to B_iso\n   Changed occ to occupancy\n   Changed special_details to details.\n   Changed asl to label everywhere.\n   Shuffled data names in _struct_conf_ and _struct_conn_","\n   Tested for Cyclops compliance - most problems are names that\n   are too long.\n   Changed crystal_preparation to crystal_prep\n   Changed d_resolution to d_res\n   Many other such changes","\n   Still testing for Cyclops compliance - reveal many additional\n   syntax problems\n   Also verified with new tool by RG Ball - still more errors fixed\n   Dealt with issue raised by PE Bourne - amongst changes\n   Rewrote _database_ section completely\n   Changed _audit_contact_author_  to\n           _audit_contact_author_name\n           _audit_contact_author_address","\n   Removed _struct_topol_ section until it gets straightened out","\n   Filled in examples for several data categories","\n   Syntax checked using tools of Peter Murray-Rust - many problems fixed","\n   More syntax problems fixed a la Peter Murray-Rust","\n   Introduced _exptl_crystal_grow_ data names","\n   Experiment with refers_to, category and part_of_key in\n   entity_conn_atom_ and entity_conn_bond_ sections.\n   Discovered horror show with nonconcurrent versions on different\n   computers - not yet resolved.","\n   Reconciled nonconcurrent versions\n   Removed trailing blanks\n   Made corrections based on email suggestions from P. Bourne","\n   Made corrections based on written comments from K. Watenpaugh\n   Made corrections/additions based on discussions at Rutgers","\n   Changed _atom_site_label_component_? to new nomenclature\n   Introduced category DDL throughout\n   Introduced refers_to DDL throughout\n   Introduced part_of_key DDL throughout\n   Mandated that _list must be in each data definition\n   Standardized 'need not be unique' statements\n   Standardized example headers","\n   Looped out authors and editors in citation list\n   Verified with RGB tools\n   Some style consistency imposed\n   Fleshed out category definitions and imposed style\n   Updated \"sets of data item\" at beginning of document\n   Checked alphabetical order of data names - moved id's","\n   Major rethinking of _entity_ data based following discussions\n   of 1993-05-10 meeting","\n   Style consistency and proof reading changes throughout\n   Make page numbers general to articles and chapters in citation\n   Added *_method to all phasing categories\n   Looped out keywords from _struct_site_ list\n   Added _atom_site_label_ definitions as per H. Berman\n   Added _struct_biol_view_ and struct_site_view_ items as per P. Bourne\n   Added _atom_sites_alt_ data items to formally handle alternative\n   conformations\n   Verified with Cyclops and RGB tools","\n   Fixed based on problems unearthed by Peter Murray-Rust and Brian McMahon","\n   DDL adjustment from down under ):-(>","\n   A general merging of updates from PMR, BMcM and SRH\n   Fixed typographical and stylistic problems a la BMcM","\n   Fixed _atom_site_ example (_entity_poly_seq_num)\n   Removed _list_link_parent from _entity_mon_atom_atom_id a\n   _entity_nonp_atom_atom_id\n   Added real APS coordinates to _atom_site_ example\n   Rewrote _atom_sites_footnote_ example","\n   Redesigned phasing_MIR definitions","\n   More work on phasing_MIR\n   Created phasing_MIR_der and phasing_MIR_der_shell categories","\n   Began implementing DDL v0.7","\n   Cleaning up of stray notes","\n   Syntax and consistency checks - SRH\n   Added _type of null for appendix items.","\n   Added _struct_conn_ptnr1_label_alt_id and\n   _struct_conn_ptnr2_label_alt_id\n   Corrected definitions for _struct_conn_ptnr2_ items\n   Added _struct_site_gen_label_alt_id\n   Fixed Cullis reference in _phasing_MIR_der_shell_R_Cullis\n   Change _database_PDB_rev_ example to _loop construction\n   Added _PDB_remark category (data items _PDB_remark_num and\n   _PDB_remark_text)\n   Added 'obsolete' to enumeration list for _database_PDB_rev_status\n   Added _database_PDB_rev_replaces data item","\n   Added missing _diffrn_orient_matrix_UB_33 (in appendix)\n   Added missing _phasing_MIR_der_shell_der_id to appropriate example","\n   Changed *_appendix to *_[mm] throughout\n   Removed 'Need example here' from _chemical_[mm]\n   Removed 'Need example here' from _chemical_conn_atom_[mm]\n   Removed 'Need example here' from _chemical_conn_bond_[mm]\n   Moved _PDB to end of all relevant data names (except _[mm])\n   Added _database_rev_record_details_PDB data name\n   Changed _refine_occupancy_limit_high to _refine_occupancy_max\n   Changed _refine_occupancy_limit_low to _refine_occupancy_min\n   Changed _refine_B_iso_limit_high to _refine_B_iso_max\n   Changed _refine_B_iso_limit_low to _refine_B_iso_min\n   Changed all definitions and examples in _refine_iso_B_ category\n   to _refine_B_iso_ equivalents","\n   Changed form of dates in _update_history to CIF style\n   Changed ? to . in examples, where appropriate\n   Added _example_detail to _refine_ls_restr_type\n   Expanded definition of _refine_ls_restr_type","\n    Moved _audit_author_, _citation_ categories to CIF core\n    Definitions and small-molecule examples removed from *_[mm]\n    sections that don't extend core categories - BMcM","\n   Deleted section summarizing categories  - PMDF\n   Returned definitions for most *_[mm] sections - PMDF\n   Added _list and  _list_level to global - PMDF\n   Changed form of dates from yy-mm-dd to yyyy-mm-dd - PMDF\n   Checked lists of data items in core, fixing some problems\n   with missing names and alphabetization - PMDF\n   Resorted some categories to correct alphabetization - PMDF\n   Changed form and definitions of _database_remark_num_PDB and\n   _database_remark_text_PDB - PMDF\n   Added data item _database_rev_replaced_by_PDB - PMDF\n   Reordered data items in _citation example - PMDF\n   Added data item _exptl_crystal_density_%_sol - PMDF","\n   Various changes following suggestions from BMcM\n   Refined definition of _atoms_site_label_atom_id - PMDF\n   Removed _atom_sites_fract_tran (moved to core) - PMDF\n   Changed _diffrn_crystal_physical_device to\n           _diffrn_crystal_support - PMDF\n   Changed _diffrn_measure_device_part to\n           _diffrn_measure_device_specific - PMDF\n   Changed _diffrn_rad_detector_part to\n           _diffrn_rad_detector_specific - PMDF\n   Changed _diffrn_rad_source_part to\n           _diffrn_rad_source_specific - PMDF\n   Changed *_par1* and *_par2* to *_ptnr* in _struct_conn* - PMDF\n   Fixed several occurrences of \\&A instead of \\%A - PMDF","\n   Made a number of fixes relayed by PEB from MS AND RH\n   _type of _atom_site_footnote_id (numb->char) - PMDF\n   _type of _database_rev_record_rev_num_PDB (char->numb) - PMDF\n   _type of _phasing_MIR_der_number_of_sites (char->numb) - PMDF\n     _atom_sites_fract_tran_matrx to _matrix - PMDF\n   _type of _phasing_MIR_site_details (numb->char) - PMDF\n   _example of _struct_conf_type_reference - PMDF","\n   Broke out examples from intro sections to loop_  _item_examples.case\n   _example_detail construction - BMcM","\n   Rationalization of categories between mm and core dicts - BMcM\n   Deleted _diffrn_crystal_environment (same as core\n           _diffrn_ambient_environment) and moved other _diffrn_crystal\n           items to core - BMcM\n   Fixed typos, removed hyphenation (\"be kind to ciftex\") - BMcM\n   Some re-alphabetization - BMcM","\n   Lots more re-alphabetization - PMDF\n   Changed non_s to nstd throughout - PMDF\n   Changed nonp to npol throughout - PMDF\n   Removed all multiple spaces - PMDF\n   Fixed a couple of alignment problems - PMDF","\n    Major modifications of _entity_ subcategories - PMDF\n    Added angles, planes, torsion angles and chiral centers to\n    _entity_mon_ and _entity_npol_\n    Added many missing definitions\n    Added many missing examples","\n   Corrected spelling errors found by BMcM - PMDF","\n   Various changes following suggestions by IDB - PMDF\n   Changed _entity_mon_angle_value to\n           _entity_mon_angle_value_angle in example\n   Changed _entity_npol_bond_value to\n           _entity_npol_bond_value_dist\n   Changed nonp to npol in _entity_npol_tor_value category\n   Reworded angle _enumeration_details in _refine_ls_restr_type\n   Reworded definitions in _struct_asym_[mm] and _struct_biol_[mm]\n   Reworded definitions of _struct_conn_symmetry_*\n                           _struct_site_gen_symmetry\n                           _struct_biol_gen_symmetry\n   Split _struct_conn_symmetry_* into\n         _struct_conn_ptnr1_symmetry and\n         _struct_conn_ptnr2_symmetry\n   Split _struct_conn_role_* into\n         _struct_conn_ptnr1_role and\n         _struct_conn_ptnr2_role\n   Removed _list_link_child from _struct_conn_conn_type_id\n   Added _list_link_child to _struct_conn_type_id","\n   Implementation of Treaty of Brussels - PMDF\n   Merged CIF core dated 1994-03-01 (from BMcM) with mm dictionary\n   dated 1994-05-20.\n\n   The history records for the core dictionary are included here\n   to identify the version of the core that was merged:\n\n    _dictionary_name            cifdic.c94\n    _dictionary_version         2.0\n    _dictionary_update          1994-03-01\n    _dictionary_history\n\n      1991-05-27  Created from CIF Dictionary text. SRH\n      1991-05-30  Validated with CYCLOPS & CIF ms. SRH\n      1991-06-03  Adjustments to some definitions. SRH\n      1991-06-06  Adjustments a la B. McMahon. SRH\n      1991-06-18  Additions & some redefinitions. SRH\n      1991-07-04  Corrected 90:0 in *_detect_slit_. SRH\n      1991-09-20  Additions & some redefinitions. SRH\n      1991-09-20  Final published version. IUCr\n      1991-11-12  Add _diffrn_ambient_environment. SRH\n      1991-11-12  Allow 'c' for _atom_site_calc_flag. SRH\n      1993-02-23  Apply global_ and 'unknown' -> '?' SRH\n      1993-03-05  Changes resulting from MM dictionary. SRH\n      1993-05-20  Changes arising from new DDL commands. SRH\n      1993-08-05  Additional fine tuning pre-Beijing. SRH\n      1993-12-22  Introductory sections added to categories. BMcM\n      1993-12-22  Additional categories from mm work: _audit_author,\n                  _citation, _atom_sites_fract_tran_matrix. BMcM\n      1994-03-01  Add 'undef' to _refine_ls_hydrogen_treatment. BMcM\n      1994-03-01  Add '_publ_section_exptl_prep' and '*_refinement'. BMcM\n      1994-03-01  Add 'atom_site_aniso_ratio'. BMcM\n                          --------------\n\n   Removed all mm sections that enumeration items present in core\n   but not present in mm dictionary.\n   Fixed errors with missing trailing _'s in some category headers\n   Also unbalanced ##'s in same place\n   Removed \"End of Example\" statement everywhere\n   Standardized syntax for missing examples\n   Standardized syntax and style for category _definition data\n   items. Added a bunch of ending dashed lines where they were missing.\n   <Saved Brussels_airplane_1 at this point and began new file.>\n   Merged [] and [mm] category explanation sections. Made HIV\n   example always example 1, moved examples from core (where\n   they were different from the HIV example) to higher numbers.\n   <Saved Bussels_airplane_2 at this point - [] and [mm] sections\n   not yet completely merged..","\n   Implementation of DDL 2.0.7 in CITATION category - PMDF & JW","\n   Implementation of DDL 2.0.7 dictionary wide - PMDF\n   Finished merging [] and [mm] sections\n   <Saved newddl_all_1 at this point>\n   Changed data_ to save_ everywhere\n   Changed _name to _item.name everywhere\n   Added _item.mandatory_code  everywhere\n   Added save_ everywhere\n   Moved _description to top of _save frame everywhere\n   Changed _example to _item_examples.case everywhere\n   Changed _example_detail to _item_examples.detail everywhere\n   Changed _description to _item.description.description\n           everywhere\n   Removed _list yes everywhere\n   Removed _list_reference everywhere\n   Changed _enumeration_range to enumeration_limit.minimum and\n           enumeration_limit.maximum everywhere\n   <saved newddl_all_2 at this point>","\n   Implementation of DDL 2.0.7 dictionary wide - PMDF\n   Changed _enumeration to _enumeration.code\n   Changed _enumeration_detail to _enumeration.code_detail\n   Changed _enumeration_default to _enumeration_default.code\n   Put .'s in item names (incomplete)\n   Moved _PDB back to appropriate place in item names in the\n    _database_remark_PDB_ and _database_rev_PDB_ and\n    _database_rev_record_PDB_ categories\n   Changed database_rev_PDB to database_PDB_rev\n   Changed database_remark_PDB to database_PDB_remark\n   Changed database_rev_record_PDB to database_PDB_rev_record\n   Changed category items from item to category\n   Began getting rid of *_whatever construction in category\n       and item descriptions\n   <saved newddl_all_3 at this point>","\n   Implementation of DDL 2.0.7 dictionary wide - PMDF\n   Finished putting .'s in itme names\n   Changed _diffrn_measure_ to _diffrn_measurement.\n   Changed _diffrn_rad_ to _diffrn_radiation.\n   <saved newddl_all_4 at this point>\n   Implemented category and ID pointers for entity category.\n   Found all sorts of errors while doing this, and attempted\n   to fix them consistently. Did not remove child data\n   Items, even though they don't have to be specified - they\n   should help keep all of this straight during the transition.\n   Some silly reformatting to ensure that data values always\n   have the first alphabetic character in column 33.\n   More silly reformatting to put each example in an example\n   loop on a separate line.\n   <saved newddl_all_4 at this point and sent copy to JW>","\n  Changes (JDW):\n  +  Converted dictionary and dictionary_history categories.\n     Incorporated core dictionary history list into the new\n     history list in the revision 0.5.1 where the dictionary\n     merger is firsted discussed.","\n  Changes (PMDF):\n  +  Made loop_ _item.name data items into separate data items\n       This involved rewriting the definitions of most of them.\n       In doing so I continued to eliminate the a.b_* construction.\n     Added unit type of degrees.\n     Added unit type of minutes.\n     Added unit type of electrons.","\n  Changes (PMDF):\n  +  Finished conversion of units data items\n       Added a number of unit types to the table\n       Conversation table still need to be fleshed out\n     Removed _list_mandatory and changed _item_mandatory.code to yes for\n       those data items","\n  Changes (PMDF):\n  +  Began conversion of _list_link_parent items to appropriate new DDL\n       relationships","\n  Changes (PMDF):\n  +  Began implementation of new scheme for relationships in the entity\n       category\n       All entities will be treated as polymers - non-polymers will have\n         a number of monomers of 1\n       All data items in ENTITY_NPOL categories are eliminated\n       All data items in ENTITY_POLY category are moved to ENTITY","\n  Changes (PMDF):\n  +  Finished conversion of _list_link_parent items to appropriate new DDL\n       relationships\n     Filled out category_key.id items in each category\n       Had to add diffrn_refln.id item, as cannot use h k l in that category\n         (perfectly valid to measure same reflection more than once).\n       Used _diffrn_standard_refln.code in that category - this may cause a\n         problem with old files, as example file did not give this data item\n       Moved _entity_poly items back to _entity category\n       Moved _entity_poly.formula_weight to entity.formula_weight\n       Used _exptl_crystal.id in that category - this may cause a\n         problem with old files, as example file did not give this data item\n       Added _exptl_crystal_grow.crystal_id in that category\n       Added _symmetry_equiv.id in that category - this may cause a\n         problem with old files, as this is a new data item","\n  Changes (PMDF):\n  +  Created DATABASE_NEW category to solve logical problems with old DATABASE\n       category. Need to think some more about how old data items are handled.\n     Added aliases for remaining c91 data items\n     Changed geom_angle to geom_angle.value (aliased to original name)\n     Changed geom_torsion to geom_torsion.value (aliased to original name)\n     Returned ATOM_SITE items taken out during ATOM_SITE_MM transition","\n  Changes (PMDF):\n  +  Created ATOM_SITE_ANISOTROP category to provide for ability to have\n       anisotropic data is a separate loop, if desired.\n     Checked and fixed a bunch of style things\n     Added item_units.code of degrees in data items with degrees in the\n       description but not in the ddl\n     Added item_units.code of kelvin in data items with kelvin in the\n       description but not in the ddl (and added 'in degrees kelvin' to the\n       description of those with item_units.code of kelvin but no corresponding\n       phrase in the description)\n     Added item_units.code of microseconds to _diffrn_radiation.detector_dtime\n       (added to units list at same time)\n     Added 'in minutes' to description of _diffrn_refln.elapsed_time\n     Added 'in kilopascals' to to the description of those with item_units.code\n       of kilopascals but no corresponding phrase in the description\n     Added BLOCK category\n       Added appropriate pointers (in category key, and with a data item\n         pointing to _data_block.id) in all categories that needed them","\n  Changes (PMDF):\n  +  Added _esd data items where needed\n     Rationalized descriptions for all of the coordinate data items","\n  Changes (PMDF):\n  +  Established check-list for unfinished tasks and began dealing with them\n     Added enumeration limits of 0 and 1 and enumeration default of 1.0 to\n       occupancy data items\n       Left heavy-atom maximum with an enumeration of ?\n     Added enumeration default of 1_555 to all _symmetry data items where it was\n       missing\n     Changed 'connect type' to 'interaction' in _struct_conn_type data items.\n     Filled out sub_category ddl items for cartesian coordinates, fractional\n       coordinates, cartesian coordinates esds, and Miller indices.","\n  Changes (PMDF):\n  +  Fixed R-Kraut reference\n     Changed _reflns_shell.possible_&_all to _reflns_shell.percent_possible_all\n     Changed _reflns_shell.possible_&_obs to _reflns_shell.percent_possible_obs\n     Changed _exptl_crystal.density_%_sol to _exptl_crystal.density_percent_sol\n       Included full formula for this calculation in description\n     Changed _refine_ls_restr.model _refine_ls_restr.dev_ideal\n     Changed _refine_ls_restr.target _refine_ls_restr.dev_ideal_target\n     Improved wording of all definitions in REFINE_LS_RESTR\n     Explained sums in _reflns_shell.Rmerge_I_obs and related data items","\n  Changes (PMDF):\n  +  Changed _enumeration_default.code to _item_default.value\n     Changed _enumeration_default.value to _item_default.value\n     Changed _enumeration.code to _item_enumeration.value\n     Changed _enumeration.detail to _item_enumeration.detail\n     Changed _enumeration.case to _item_enumeration.value\n     Changed _enumeration_limit.maximum to _item_range.maximum\n     Changed _enumeration_limit.minimum to _item_range.minimum\n     Checked that matrix were properly labeled as either rw_rowwise or just\n       plan rowwise.\n     Reworded matrix descriptions for consistency.\n     Got rid of the last of the a.b_* constructions in descriptions\n     Added cell_length, cell_length_esd, cell_angle and cell_angle_esd\n       subcategories\n     Changed special_details to details for core items - original names retained\n       in aliases\n     Added atom_site.id\n     Added mm_atom_site_label subcategory\n     Commented out _atom_site.label_component until it can be dealt with\n       properly\n     Changed 'SIF' to 'data block' in a number of descriptions.","\n  Changes (PMDF):\n  +  Added data item _refln.R_free_status\n     Added data item _reflns.R_free_details\n     Changed _refine_ls_shell.reflns to refine_ls_shell.number_obs\n     Added _refine_ls_shell.number_R_free\n     Added _refine_ls_shell.number_all\n     Added _refine_ls_shell.R_factor_R_free\n     Added _refine_ls_shell.wR_factor_R_free\n     Tidied up the count and R-factor descriptions in REFINE_LS_SHELL\n     Added appropriate item_related names to the R-factors in REFINE_LS_SHELL\n     Changed 'count' to 'number' in several data names\n     Changed _reflns.number_total to _reflns.number_all\n     Changed _reflns.number_observed to _reflns.number.obs\n     Added _refine.ls_R_factor_R_free\n     Added _refine.ls_wR_factor_R_free\n     Edited descriptions of the other R-factor data items in the REFINE\n       category to conform to the style in REFINE_LS_SHELL\n     Re-alphabetized the things I changed yesterday from special_details to\n       details - I had forgotten to do that yesterday","\n  Changes (PMDF):\n  +  Changed refine.ls_number_reflns to refine.ls_number_reflns_obs\n     Added refine.ls_number_reflns_all\n     Added refine.ls_number_reflns_R_free\n     Changed _refln.observed_status to refln.status\n       Expanded enumeration list to include resolution limits and R-free flag\n       Rewrote definition\n       Eliminated refln.R_free_status\n     Changed _refine_ls_shell.number_all to _refine_ls_shell.number_reflns_all\n     Changed _refine_ls_shell.number_obs to _refine_ls_shell.number_reflns_obs\n     Changed _refine_ls_shell.number_R_free to\n             _refine_ls_shell.number_reflns_R_free\n     Added PHASING category\n     Filled in and reformatted units conversion table","\n  Changes (JDW):\n  +  First pass through SIFLIB checking tools. Corrected syntax errors and\n     missing parent references.","\n  Changes (PMDF):\n  +  Merged JDW changes with version 0.6.12\n       Changed _item_type.code of numb to either int or float\n       Changed _item_description.description to category.description where\n         appropriate\n       Fixed a bunch of pure syntax errors\n       Removed 'refln_scale_group' from list of category groups.\n       Changed _refln_scale_group_code to _refln.scale_group_code somewhere\n       Changed REFLN_SCALE_GROUP_CODE to _refln.scale_group_code somewhere\n       Reformatted CATEGORY_GROUP_LIST items to match style of other\n         header categories\n       Ensures that all _category data items obey they rule of first\n         alphabetic character is column 34 (most didn't before this check)\n       Removed _item_related stuff from _atom_site.aniso_U[1][1] (at the\n         rest) data items, and added wording to description that these\n         items are only there for compliance via the alias (but left in\n         the one _item_related thing that made the matrix element data item\n         alternate exclusive to the full matrix data item\n       Added language about compliance to _atom_sites.Cartn_tran_matrix\n       Added language about compliance to _diffrn_orient_matrix.UB\n       Added language about compliance to _diffrn_reflns.transf_matrix\n       Removed matrix element data items for _atom_sites.fract_tran_matrix -\n         this wasn't in c91 and so doesn't need aliasing","\n  Changes (PMDF):\n  +  Fixed things turned up by JDW checking of 0.7.2\n       Couple of small typos\n       Added angstroms_cubed to units list and conversion tables\n     Added _phasing_MIR_site.atom_type_symbol and added this reference to the\n       table until _atom_type.symbol\n     Added _entity_mon_atom.substruct_code\n     Began adding STRUCT_MON_PROT, but this is not yet complete","\n  Changes (PMDF):\n  +  Finished working on STRUCT_MON_PROT category\n     Added STRUCT_MON_DETAILS category\n     Added STRUCT_MON_PROT_CIS category\n     Added STRUCT_NCS_ENS category\n     Added STRUCT_NCS_ENS_OPER category\n     Added STRUCT_NCS_DOM category\n     Added STRUCT_NCS_DOM_GEN category\n     Added equations to definitions of _phasing_MIR_der_shell.fom and\n       _phasing_MIR_shell.fom\n     Added REFINE_HIST category","\n  Changes (PMDF):\n  +  Provided for sequence microheterogeneity by making _entity_poly_seq.mon_id\n       part of the category key and by adding the data item\n       _entity_poly_seq.hetero as a flag\n     Added ENTITY_POLY_SEQ_DIF category - this meant adjusting some pointer\n       in referenced data items.\n     Added _entity_mon_atom.alt_atom_id.\n     Added COMP_PROG category\n     Removed non-c91 COMPUTING data items (phasing averaging, MAD, MIR and MR)","\n  Changes (PMDF):\n  +  Added ENTITY_SRC_NAT category\n     Added ENTITY_SRC_GEN category\n     Added ENTITY_NAM_COM category\n     Added ENTITY_NAM_SYS category\n     Added _entity.src_method data item\n     Moved other entity data items to new categories as appropriate","\n  Changes (PMDF):\n  +  Added PHASING_MIR_REFLN category","\n  Changes (PMDF):\n  +  Added _entity_mon.type, _entity_mon.number_atoms_all,\n       _entity_mon.number_atoms_nh, _entity_mon.one_letter_code\n     Added _entity_mon_angle.value_angle_esd, _entity_mon_angle.value_dist_esd,\n       _entity_mon_bond.value_dist_esd\n     Added _entity_mon_atom.type_energy, but since this is intended to be a\n       pointer to a category (_atom_type_energy) that doesn't exist yet, have\n       left it commented out\n     Added _entity_mon_chir.volume_three, _entity_mon_chir.volume_three_esd and\n       _entity_mon_chir.volume_flag\n     Added _entity_mon_plane.number_atoms_all, _entity_mon_plane.number_atoms_nh\n     Added _entity_mon_chir.number_atoms_all, _entity_mon_chir.number_atoms_nh\n     Added _entity_mon_chir_atom.dev\n     Added _entity_mon_tor_value.angle_esd, _entity_mon_tor_value.dist_esd\n     Added ENTITY_LINK category\n     Added ENTITY_LINK_ANGLE category\n     Added ENTITY_LINK_BOND category\n  Changes (HB et al.):\n  +  Added STRUCT_MON_NUCL category\n  Changes (PMDF):\n  +  Added label links from STRUCT_MON_NUCL to rest of dictionary\n     Added label links from STRUCT_MON_PROT as well (forget them initially)","\n  Changes (PMDF):\n  +  Fixed syntax errors unearthed by checking of JW and PDB","\n  Changes (PMDF):\n  +  Removed loop_ construction from loop_ or order one, except not for\n       category examples and not for parent/child loops\n     Standardized style of yes/no enumeration lists\n     Made style of all enumeration lists more standard (still not happy here)\n     Standardized style of examples\n     Standardized style of references in definitions\n     Began standardizing style of equations in definitions","\n  Changes (PMDF):\n  +  Finished standardizing style of equations in definitions\n     Moved ITEM_TYPE_LIST to bottom of dictionary\n     Moved ITEM_UNITS_LIST to bottom of dictionary\n     Moved ITEM_STRUCTURE_LIST to bottom of dictionary\n     Moved DICTIONARY_HISTORY to bottom of dictionary (it will come back up\n       to the top with version 1.0.0)\n     Rewrote dictionary header comments to reflect this dictionary","\n  Changes (JDW):\n  +  Changed _atom_site.label_res_id to _atom_site.label_comp_id which is\n     a child of _chem_comp.id.\n  +  Changed all children items named label_res_id to label_comp_id\n  +  Changed descriptions of many label_comp_id to reference correct\n     parent item. (_atom_site.label_comp_id rather than comp_comp.id).\n  +  Changed ENTITY_MON to CHEM_COMP and removed polymer component specific\n     terminology.\n  +  Changed ENTITY_LINK to CHEM_LINK and removed polymer component specific\n     terminology.\n  +  Added data type for yyyy-mm-dd and applied this where appropriate.\n  +  Added chem_comp_group and chem_link_group to the category group list.\n  +  Added '_' prefix to all data item save frame names.","\n  Changes (PMDF):\n  +  Changed all matrices back to element by element representation.\n  +  Reworded definitions of B and U matrices to clarify alternate exclusive\n       relationship\n  +  Changed 'miller' to 'Miller' in some definitions, but left it 'miller' in\n       data values.\n  +  Changed 'CIF' to 'data bock' where appropriate.\n  +  Made changes according to notes from last Rutgers meeting. Mostly this is\n       clearer wording of definitions.\n       Made formal Ref: for scattering factors.\n       Changed atom_site.description to atom_site.details\n       Expanded definitions for the components of the atom site label.\n       Added disclaimer to some records in ATOM_SITE and ATOM_SITES categories.\n       Changed _atom_type.analytical_mass_% to\n         _atom_type.analytical_mass_percent\n       Expanded definition of AUDIT category\n       Added separate esd data items to examples in CELL category\n       Added real formula in definition of _cell.volume\n       Moved disclaimer to the top in CHEMICAL categories\n       Changed enumeration to example in _chem_comp.one_letter_code\n       Changed _phasing_MIR_refln.F_sigma to _phasing_MIR_refln.F_meas_sigma\n         and adjusted definition to style of other esd definitions. Added type\n         condition esd to _phasing_MIR_refln.F_meas\n       Changed refln.observed_status to refln.status in example\n       Changed _refln.F_sigma to _refln.F_meas_sigma and adjusted definition to\n         style of other esd definitions. Added type condition esd to\n         _refln.F_meas","\n  Changes (PMDF):\n  +  Fixed definitions of _phasing_MIR_refln.index_k and\n       _phasing_MIR_refln.index_l","\n  Changes (PMDF):\n  +  Added DDL linking data names that are value to the data names that are\n       esds of those values\n     Changed _geom_bond.distance to _geom_bond.dist and _geom_bond.distance_esd\n       to _geom_bond.dist_esd\n     Changed _geom_contact.distance to _geom_contact.dist and\n       _geom_contact.distance_esd to _geom_contact.dist_esd\n     Changed _cell_measurement.temperature to _cell_measurement.temp and\n       _cell_measurement.temperature_esd to _cell_measurement.temp_esd\n     Changed _diffrn.ambient_temperature to _diffrn.ambient_temp and\n       _diffrn.ambient_temperature_esd to _diffrn.ambient_temp_esd","\n  Changes (PMDF):\n  +  Added _item.name DDL to those data items that didn't have it\n     Wrote program to check that the added names were all correct\n       Fixed problems that turned up (including one missing . in\n       _diffrn_radiation_detector_details","\n  Changes (PMDF):\n  +  Added _phasing_MIR_refln.F_meas_au and _phasing_MIR_refln.F_meas_au_sigma\n       and adjusted appropriate _item.related DDL\n     Added _refln.F_meas_au and _refln.F_meas_au_sigma and adjusted as above\n     Added _phasing_MIR_refln.F_calc_au and adjusted as above\n     Added _refln.F_calc_au and adjusted as above\n     Added _refln.A_calc_au and adjusted as above\n     Added _refln.B_calc_au and adjusted as above\n     Added _refln.A_meas_au and adjusted as above\n     Added _refln.B_meas_au and adjusted as above\n     Changed _item_related.function_code from 'replace' to\n        'alternate_exclusive' in database_2 data items\n     Added _item_related DDL to appropriate _database data items","\n  Changes (JDW):\n    + Added '_struct_biol_gen.symmetry' to the key on struct_biol_gen.\n    + Changed category block to entry.\n    + Added     _dictionary.datablock_id\n    + Replace publ_group and journal_group with category group named iucr_group\n    + Added category group named pdb_group\n    + Removed all the _atom_site.label references and repointed any\n      references to this item to _atom_site.id.\n    + Added optional atom identifiers to all of the GEOM categories.\n    + Added translation vector to transformations in ATOM_SITES\n    + Created subcategories for matrices and vectors\n    + Moved _struct.keywords to a new category STRUCT_KEYWORDS\n    + Added pointer to exptl_crystal.id as part of key in\n      category EXPTL_CRYSTAL_GROW_COMP.\n    + Restructured DATABASE_PDB_REMARK category\n    + Changed alternate_exclusive to replaces and replacedby in\n      DATABASE and DATABASE_2\n    + Restructured examples in _chem_comp.one_letter_code ...\n    + Added data item _chem_comp.three_letter_code\n    + Made atom_site.label_alt_id and its children an optional item\n    + Changed item names _atom_sites.frac_tran_* _atom_site.frac_transf_*\n      and _atom_sites.Cartn_tran_* _atom_site.Cartn_transf_*\n    + Changed the key of ATOM_SITE_ANISOTROP to _atom_site_anisotrop.id\n    + Added all of the GEOM category atom label items to their appropriate\n      parent data items.\n    + 'arbitrary' added to list of item_units_list.code's\n    + Fixed conflicting mandatory codes...","\n  Changes (JDW & PMDF):\n    + Minor corrections in sheet example and version update.\n    + Removed illegal characters from data item names.\n      Changed any \"/\" in data item names to \"_over_\".","\n  Changes (PMDF):\n    + Enforced 80 character per line limit throughout.\n    + Realphabetized _geom_angle.value and _geom_angle.value_esd.\n    + Realphabetized _geom_torsion.value and _geom_torsion.value_esd.\n    + Removed trailing blanks.\n    + Fixed a couple of problems with missing terminal '.","\n  Changes (PMDF):\n    + Added _citation_author.ordinal and updated examples to reflect this\n        addition.\n    + Changed _item.mandatory_code for _citation_author.name to 'yes'.\n    + First pass at checking the dictionary for spelling - lots of little\n        changes in lots of places.\n    + Removed many occurrences of 'with with' in definitions.","\n  Changes (PMDF):\n    + Added definitions for _chem_link_angle.link_id and\n        _chem_link_bond.link_id\n    + Straighted out spacing inconsistencies with _item.mandatory_code\n    + Another quick pass at spell checking","\n  Changes (PMDF):\n    + Changed _struct_sheet_gen.label_seq_id to _struct_site_gen.label_seq_id\n        in _atom_site.label_seq_id tree\n    + Removed duplicate entry of _phasing_MIR.entry_id in _entry.id tree\n    + Removed alias in definitionof _refln.A_meas_au\n    + Removed _item.category_id from\n        _chem_link.type_comp_1\n        _chem_link.type_comp_2\n        _phasing_mad_clust.expt_id\n        _phasing_mad_set.clust_id\n        _phasing_mad_set.expt_id\n        _phasing_mad_set.set_id\n        _phasing_mad_ratio.expt_id\n        _phasing_mad_ratio.clust_id\n        _phasing_mad_ratio.wavelength_1\n        _phasing_mad_ratio.wavelength_2\n    + Removed _item_type.code from most of the above (it wasn't there in all\n        of them).\n    + Added _item.mandatory_code to _phasing_mir_der.der_set_id\n    + Corrected _item.name for _phasing_mad_ratio.wavelength_2","\n  Changes (PMDF):\n    + Corrected category.id for data items in the DIFFRN_STANDARDS category\n    + Corrected category.id for data items in the PHASING_MAD_EXPT category\n    + Corrected category.id for selected data items in the PHASING_SET\n        category\n    + Corrected alias for _atom_site.thermal_displace_type\n    + Introduced alias of _atom_site_aniso_label for _atom_site_anistrop.id\n    + Introduced alias of _atom_site_aniso_type_symbol for\n        _atom_site_anisotrop.type_symbol","\n  Changes (PMDF):\n    + Eliminated duplicate line in _entry_id parent/child table\n    + Changed the three occurrences of _item_type.code text to char\n        _atom_sites_alt.details\n        _atom_sites_alt_ens.details\n        _database_PDB_remark.text\n    + Fixed Klyne and Prelog reference in GEOM_TORSION category description\n    + Added data item _chem_comp_chir.atom_config\n    + Added hyphen in non-crystallographic in definition sof\n         _struct_ncs_ens.point_group\n    + Changed Data Base to Database when referring to the CSD\n    + Fixed four occurrances of 'the the' in definitions\n    + Added _item_range.maximum and _item_range.minimum DDL items to\n         _refine.ls_abs_structure_Flack and removed discussion of limits from\n         the definition.\n    + Changed two occurances of 'will be' to 'are' in the definition of\n         _entity.type.\n    + Changed ENTITY_NPOL to CHEM_COMP in definition of _entity.type.\n    + Changes ATOM to HETATM for APS coordinates in Example 1 for the\n          ATOM_SITE category\n    + Corrected _item.category_id for _struct_mon_details.prot_cis.\n    + Corrected _item.category_id for _refine_hist.details.\n    + Rewrote header comments to emphasize use of the mmCIF listserver as the\n      forum for the dictionary review process.","\n  Changes (PMDF):\n    + Put single quotes around 5HVP in those examples where they were missing.\n    + Fixed registration of '5VHP' in examples.\n    + Fixed typos in definition of _diffrn_measurement.device_specific.\n    + Added _item.name loop and parent-child tree to _chem_comp.type\n    + Fixed _item.name for _phasing_mir_der.der_set_id\n    + Fixed _item.name for _phasing_mir_der.native_set_id\n    + Added _phasing_mir_der_refln.set_id to _item.name loops and parent-child\n        tree of _phasing_set.id\n    + Fixed two misspellings of reference (refence).","\n  Changes (JDW & SH):\n    + Added _item_aliases.dictionary and _item_aliases.version to all\n      alias items.\n    + Added several missing aliases from cifdic.C94.\n    + Added a few missing data type codes in chem_link_*\n    + Modified all _item_range items to reflect the correction in\n      DDL 2.1.1. Checked all of the boundary conditions on ranges.\n    + Made corrections in virtually all of the regular expressions.\n    + Added data types 'ucode' and 'uchar'. These are case insensitive\n      character types for words and single line strings, respectively.\n      The regular expressions for these items will match characters\n      of upper and lower case but the primitive type is uchar so\n      all comparisons are performed in upper case. This avoids\n      problems with case, where case is really not important.\n    + Reviewed all items with character data types and made the following\n      changes (hopefully uniformly):\n       -  Data items with single word enumerates were set to type 'ucode'.\n       -  Data items with multi word enumerates were set to type 'uchar'.\n       -  Any item which could potentially exceed 80 characters was\n          set to type text.\n       -  Items which are restricted to single words were set to type 'code'.\n       -  Items which are short strings which may not span lines were\n          set to type 'char'.\n    + Moved aliases for anisotropic temperature factors from category\n      ATOM_SITE to ATOM_SITE_ANISOTROP\n    + Added category DATABASE_PDB_MATRIX to hold the SCALE and ORIGX\n      matrices/vectors.\n    + Modified the defintions of data types 'char1' and 'char3' to\n      permit leading '+' to indicate a modification.\n    + Checked dictionary with SIFLIB and returned to Paula ...","\n  Changes (PMDF):\n    + Removed loop from category example for DATABASE_2\n    + Fixed data names in category example for STRUCT_KEYWORDS\n    + Rewrote enumeration list for _struct_conf_type.id\n    + Removed references to chemical_formula.appendix and replaced them with\n      reference to the CHEMICAL_FORMULA category description\n    + Added data items _chem_comp.formula and _chem_comp.formula_weight\n    + Changed _chem_link_angle.atom_1_atom_id to _chem_link_angle.atom_id_1\n    + Changed _chem_link_angle.atom_2_atom_id to _chem_link_angle.atom_id_2\n    + Changed _chem_link_angle.atom_3_atom_id to _chem_link_angle.atom_id_3\n    + Changed _chem_link_bond.atom_1_atom_id to _chem_link_bond.atom_id_1\n    + Changed _chem_link_bond.atom_2_atom_id to _chem_link_bond.atom_id_2\n    + Realphabetized to accomodation the above changes\n    + Added CHEM_LINK_CHIR category\n    + Added CHEM_LINK_CHIR_ATOM category\n    + Added CHEM_LINK_PLANE category\n    + Added CHEM_LINK_PLANE_ATOM category\n    + Added CHEM_LINK_TOR category\n    + Added CHEM_LINK_TOR_VALUE category\n    + Added entries to parent/child table for _chem_link.id for reflect the\n        addition of the new categories.\n    + Added Engh and Huber/Priestle examples to CHEM_LINK_BOND and\n        CHEM_LINK_ANGLE\n    + Realphabetized categories in PHASING_MAD section\n  Changes (JDW):\n    + Added _item_type.code's for _chem_link_chir*.atom_id and\n      _chem_link_tor.atom_id_*.","\n  Changes (PMDF):\n    + Changes to my title and Brian's in header information.\n    + Enhanced description of the 'Hill system' of element ordering in\n        the definition of _chem_comp.formula.\n    + Added _item.mandatory_code to _phasing_mir_der.native_set_id\n    + Added DATABASE_PDB_CAVEAT category.\n    + Changed supercedes to superseded in DATABASE category description.\n    + Changed DATABASE_NEW to DATABASE_2 in category description.\n    + Changed SRUCT_SHEET_TOPOLOGY to STRUCT_SHEET_TOPOLOGY in category\n        description.\n    + Changed examples for STRUCT_SHEET_RANGE to contain only\n        _struct_sheet_range.symmetry, not _struct_sheet_range.beg_symmetry and\n        _struct_sheet_range.end_symmetry\n    + Added cell.Z_PDB data item\n    + Changed _atoms_sites.Cartn_tran_matrix to atom_sites.Cartn_transf_matrix\n        in definition of _atom_sites.Cartn_transform_axes\n    + Changed _chem_comp.nstd_class to _chem_comp.mon_nstd_class in\n        definition of _chem_comp.mon_nstd_flag\n    + Added data items for _chem_link_bond.value_angle and\n        _chem_link_bond.value_angle_esd\n    + Changed reference to _chemical_formula.appendix to CHEMICAL_FORMULA\n        category description in definition of _chemical_formula.moiety\n    + Changed _comp.prog.version to _comp_prog.version and\n        _comp.prog.citation_id to _comp_prog.citation_id in COMP_PROG example\n    + Changed reference to _computing.phasing_mir in _phasing_mir.method to\n        a reference to the COMP_PROG category.\n        Similarly with _computing.phasing_averaging in\n        _phasing_averaging.method and _computing.phasing_mad in\n        _phasing_mad.method and _computing.save_reduction in\n        _reflns.data_reduction_method\n    + Changed _entity.name_com.name to _entity_name_com.name in\n        ENTITY_NAME_COM example\n    + Changed reference to _exptl_crystal.face_ to data items in the\n        EXPTL_CRYSTAL_FACE category in the definition of\n        _exptl_crystal.description.\n    + Changed _diffrn.attenuator_code to _diffrn_attenuator.code in\n        the definition of _diffrn_refln.attenuator_code\n    + Changed _exptl.crystal_preparation to _exptl_crystal.preparation in the\n        definition of _exptl.details\n    + Changed _geom_bond.distance to _geom_bond.dist in the definition of\n        _geom_bond.dist_esd\n    + Added data items for _refine.ls_d_res_high and _refine.ls_d_res_low\n    + Changed _refine.d_res_high to _refine.ls_d_res_high and\n        _refine.d_res_low to _refine.ls_d_res_low in the definition of\n        _refln.status\n    + Changed _reflns_scale_group.code to _reflns_scale.group_code in the\n        definition of _refln.scale_group_code\n    + Changed _struct_site_view_details to _struct_biol_view.details in the\n        rotation matrix element definitions in the STRUCT_BIOL_VIEW\n        category (even though I realize that this isn't really correct in\n        terms of the definition of _struct_biol_view.details)\n    + Changed _symmetry.equiv_pos_as_xyz to _symmetry_equiv.pos_as_xyz in\n        the definition of _symmetry.space_group_name_H-M\n    + Changed _struct_mon.details_RSSR to _struct_mon_details.RSSR and\n        _struct_mon.details_RSR to _struct_mon_details.RSR in a number of\n        definitions in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories\n    + Changed _reflns_shell.possible_%_obs to _reflns_shell.percent_possible_obs\n        in the REFLNS_SHELL example\n    + Corrected alphabetical order of data items in the REFLNS_SHELL category\n    + Changed _struct_sheet.number_details to _struct_sheet.details in the\n        STRUCT_SHEET examples\n    + Replaced _struct_sheet_range.beg_symmetry and\n        _struct_sheet_range.end_symmetry with _struct_sheet_range.symmetry\n        in the STRUCT_SHEET_RANGE category and fixed example itself\n    + Changed _refine.ls_number_reflns to _refine.ls_number_reflns_obs in the\n        definitions of _refine.ls_restrained_S_all and\n        _refine.ls_restrained_S_obs\n    + Changed _refine_ls_shell.reflns to _refine_ls_shell.number_reflns_obs in\n        the REFINE_LS_SHELL example\n    + Removed example from DATABASE category as it was not longer valid","\n  Changes (PMDF, HB, JDW):\n    + Added data items for pseudorotation in STRUCT_MON_NUCL.\n    + Globally changed future tense usage to present tense (eg. will be -> is)\n    + Added _citation.book_publisher_city.\n    + Changed _citation.journal_coden_PDB to _citation.journal_coden_CSD.\n    + Added _citation.journal_coden_CAS.\n    + Generalized the defintion of _atom_site.calc_flag.\n    + Corrections to definitions defining beginning and ends of ranges in\n      category STRUCT_SHEET_HBOND.\n    + Added data items _diffrn_refln.scan_rate and\n       _diffrn_refln.scan_time_backgd\n    + Added HELX_LH_27_P and HELX_RH_27_P helix enumeration types.\n    + Added figure of merit data item _refln.fom.","\n  Changes (JDW):\n    + Added data items for _database_pdb_matrix.tvect_matrix[][] and\n      _database_pdb_matrix.tvect_vector[].\n    + Generalized category CHEM_LINK to handle descriptions of a\n      any type of linkage. Created CHEM_COMP_LINK to describe\n      linkages between components, and ENTITY_LINK to describe\n      linkages between entities (and within entities between\n      nonsequential components). Both CHEM_COMP_LINK and ENTITY_LINK\n      reference the linkage description in the CHEM_LINK_* categories.","\n  Changes (JDW):\n    + atom_site.entity_id renamed atom_site.label_entity_id.\n    + atom_site.entity_seq_num deleted.\n    + added items _atom_site.auth_asym_id, _atom_site.auth_atom_id,\n      _atom_site.auth_comp_id, and _atom_site.auth_seq_id. These\n      items provide placeholders for alternative nomenclature that\n      may be used by the author.\n    + Set the parentage for _atom_site.label_seq_id to\n      _entity_poly_seq.num. All components of the atom site label\n      (_atom_site.label_*) are now linked to the mmCIF hierarchical\n      description of structure. The data items in _atom_site.auth_*\n      may be used by authors to provide alternative identifiers\n      in the atom site which conform with the  scheme that is used in\n      the publication of the structure.\n    + added category group mm_atom_site_auth_label\n    + added auth_asym_id, auth_atom_id, auth_comp_id, and auth_seq_id\n      child data items to the categories:  GEOM_ANGLE,GEOM_BOND,\n      GEOM_CONTACT, STRUCT_CONF, STRUCT_CONN, STRUCT_MON_NUCL,\n      STRUCT_PROT, STRUCT_PROT_CIS, STRUCT_NCS_DOM_GEN,\n      STRUCT_SHEET_HBOND, STRUCT_SHEET_RANGE, and STRUCT_SITE_GEN.","\n  Changes (JDW):\n    + Replaced category COMP_PROG with category SOFTWARE supplied by\n      P. Bourne.\n    + Fine tuned some values of _item_type.code. Fixed regular expression\n      for code and ucode.","\n  Changes (JDW):\n    + Integrated STRUCT_REF, STRUCT_REF_SEQ and STRUCT_REF_SEQ_DIF from\n      PMDF.\n    + Removed ENTITY_REFERENCE and ENTITY_POLY_SEQ_DIF.\n    + Integrated modified categories STRUCT_NCS_DOM, STRUCT_NCS_DOM_LIM,\n      STRUCT_NCS_ENS, STRUCT_NCS_ENS_GEN, and STRUCT_NCS_OPER from PMDF.\n    + changed _item_type.code's 'char' and 'uchar' to 'line' and 'uline'.","\n  Changes (PMDF, HB, JDW):\n    + Added unit type 8pi2_angstroms_squared B anisotropic temperature factors,\n      and added conversion factor for this new unit type in the\n      ITEM_UNITS_CONVERSION category.\n    + Changed _item_type.code for _symmetry_equiv.id to 'code'\n    + Added default value 'no' to _chem_comp.mon_nstd_flag.","\n  Changes (PMDF):\n    + Added missing circumflex to definition of\n      _exptl_crystal.density_percent_sol.\n    + Fixed erroneous reference to _atom_site.entity_seq_num in definition\n      of _atom_site.auth_seq_id.\n    + Changed _chem_comp_link.id to _chem_link.id in definition of\n     _chem_comp_link.link_id.\n    + Changed _citation.journal_coden_PDB to _citation.journal_coden_CSD in\n      citation category example\n    + Changed _entity_link.id to _chem_link.id in definition of\n      _entity_link.link_id.\n    + Changed _chem_link.type_comp_1 to _chem_comp_link.type_comp_1 in\n      _item_name and parent/child tables for _chem_comp.type. The same change\n      was made for component 2.","\n  Changes (PMDF):\n    + Changed category from chem_comp to chem_comp_link for data items\n      _chem_comp_link.type_comp_1 and _chem_comp_link.type_comp_1 in the\n      parent/child tree for the chem_comp.type data item.\n    + Added _struct_ref_seq.seq_align_beg and _struct_ref_seq.seq_aling_end\n      to the mandatory code table for _entity_poly_seq.num.\n    + Added _struct_ref_seq_dif.seq_num to both the parent/child and mandatory\n      code tables for _entity_poly_seq.num.\n    + Added data item _struct_ncs_oper.code.\n    + Changed units type to 8pi2_angstroms_squares for\n      _atom_site.B_iso_or_equiv and _atom_site.B_iso_or_equiv_esd.\n    + Moved TVECT vector from DATABASE_PDB_MATRIX to\n      a new category DATABASE_PDB_TVECT and added a identifier\n      and details item to this new category. The matrix component of\n      TVECT has been removed.","\n  Changes (PMDF):\n    + Began implementing changes to bring this dictionary into alignment\n      with the current version of the CIF core dictionary. These differences\n      were provided by Brian McMahon and I. David Brown. As most of these\n      changes are matters of style and not substance, they will not be noted\n      individually here. Anything that does involve substance will be.\n    + Changed specification of the format of names to included that provision\n      for a dynanastic modifier.","\n  Changes (PMDF):\n    + Changed format of references in data item definitions to match style of\n      extended core.\n    + Changed format of matrices in data item definitions to match style of\n      extended core, with the addition of more rigorous definition of style\n      agreed to by PMDF, JDW and HB.\n    + Changed format of equivations in data item definitions to match style of\n      extended core, with the addition of more rigorous definition of style\n      agreed to by PMDF, JDW and HB.\n    + Added aliases to data items where they were missing to establish\n      correspondence with extended core.\n    + Changed frac to fract in _atom_site.frac... data items.\n    + Added _citation_editor_ordinal.\n    + Added JOURNAL_INDEX data items, as well as _journal.language and\n      _journal.paper_category.\n    + Added _diffrn_measurement_specimen_support\n            _diffrn_orient_refln_angle_omega\n            _diffrn_orient_refln_angle_theta\n    + Added PUBL_BODY category and data items.\n    + Added _publ.contact_author_address\n            _publ.contact_author_name\n    + Added _publ.section_exptl_solution\n            _publ.section_synopsis\n            _publ.section_title_footnote\n    + Added AUDIT_CONFORM category and data items.\n    + Added GEOM_HBOND category and data items.","\n  Changes (PMDF):\n    + More changes to bring this dictionary into alignement with the extended\n        core\n    + Added _chemical_forumula.iupac\n    + Added _atom_site.B_equiv_geom_mean (and its esd)\n    + Added _atom_site.U_equiv_geom_mean (and its esd)\n    + Added _atom_type.scat_length_neutron","\n  Changes (JDW):\n    + Reorganized categories in the DIFFRN group to formally support\n      multiple diffraction data sets.","\n  Changes (PMDF):\n    + Removed single quote from value of DDL items where they were not needed\n    + Cleaned up style of range minimum/maximum data value\n    + Cleaned up alignment of various DDL items\n    + Deleted _chem_link_bond.value_angle and _chem_link_bond.value_angle_esd","\n  Changes (PMDF):\n    + Added R_work data items to the various REFINE categories\n    + Rewrote definitions for existing R-factor definitions to distinguish\n      between R_work, R_free and conventional R\n  Changes (JDW) (retrieved from earlier, misplaced version):\n    + Added data item _chem_comp.mon_nstd_parent_comp_id to provide explicit\n      reference between a nonstandard component and the parent component.\n    + Changed _item_type.code for _chem_comp.id and all of its children\n      to 'ucode'.\n    + Changed char3 and char1 to uchar3 and uchar1 to be consistent with\n      other case insensitive data type codes. Corrected the regular\n      expressions and primitive codes for these data types.\n    + Added _chem_comp_atom.partial_charge.\n    + Corrected the descriptions for _chem_comp_tor.comp_id,\n      _chem_comp_bond.comp_id and _chem_comp_angle.comp_id.\n    + Added _chem_comp_tor_value.comp_id as a key for category\n      CHEM_COMP_TOR_VALUE.\n    + Added _chem_comp_plane_atom.comp_id as a key in category\n      CHEM_COMP_PLANE_ATOM.\n    + Miscellaneous corrections in item descriptions in CHEM_COMP_GROUP\n      categories.\n    + Added item _chem_comp_plane_atom.dist_esd","\n  Changes (PMDF):\n    + More changes to align with new core:\n      Changed _citation.book_coden_ISBN to _citation.book_id_ISBN\n      Changed _citation.journal_coden_ASTM to _citation.journal_id_ASTM\n      Changed _citation.journal_coden_CAS  to _citation.abstract_id_ASTM\n      Changed _citation.journal_coden_CSD  to _citation.journal_id_CSD\n      Changed _citation.journal_coden_ISSN to _citation.journal_id_ISSN\n      Changed _citation.medline_AN         to _citation.database_id_Medline\n      Added _publ.requested_category\n      Corrected alias for _atom_type.scat_length_neutron\n      Added _journal.data_validation_number\n      Changed _diffrn_detector.detector_specific to _diffrn_detector.type\n      Deleted _diffrn_detector.detector_type\n      Added _diffrn_radiation.probe\n      Adjusted definition of _diffrn_radiation.type\n      Changed _diffrn_source.source_specific to _diffrn_source.type\n      Deleted old _diffrn_source.type\n      Changed _diffrn_radiation_wavelength.wavelength_wt to\n              _diffrn_radiation_wavelength.wt\n      Added _diffrn_radiation.xray_symbol\n      Aliased both versions 1.0 and 2.0 of the core for\n        _diffrn_detector.detector\n        _diffrn_detector.dtime\n        _diffrn_source.source","\n  Changes (PMDF):\n    + Still more changes to align with new core:\n        Added _refine.ls_R_Fsqd_factor_obs\n        Added _refine.ls_R_I_factor_obs\n        Added _atom_site.disorder_assembly\n        Added new definition of _atom_site.disorder_group\n        Many more style and wording changes\n      Changes to provide compatibility with PDB Remark 3\n        Added _chem_comp_chir_atom.comp_id\n        Added _diffrn.ambient_temp_details\n        Added _exptl_crystal_grow.temp_details\n        Enlarged enumeration list of _phasing.method\n        Added _reflns.Rmerge_F_all\n        Added _reflns.Rmerge_F_obs\n        Added _reflns.B_iso_Wilson_estimate\n        Added _reflns.percent_possible_obs\n        Added _refine_ls_restr.weight\n        Added _refine.aniso_B data items\n        Added _exptl_crystal.density_matthews\n        Added _refine.ls_percent_reflns_R_free\n        Added _refine_ls_shell.percent_reflns_R_free\n        Added _refine.Luzzati_coordinate_error_obs\n        Added _refine.Luzzati_d_res_low_obs\n        Added _refine.Luzzati_sigma_a_obs\n        Added _refine.Luzzati_sigma_a_obs_details\n        Added _refine.Luzzati_coordinate_error_free\n        Added _refine.Luzzati_d_res_low_free\n        Added _refine.Luzzati_sigma_a_free\n        Added _refine.Luzzati_sigma_a_free_details\n        Added _refine.number_disordered_residues\n        Added _refine.occupancy_sum_hydrogen\n        Added _refine.occupancy_sum_non_hydrogen","\n  Changes (PMDF):\n    Enforced style of only one space at the end of a sentence and after a ;\n    Enforced stye in the categories section\n    Enforced style of Need example 1\n    + More changes to provide compatibility for PDB Remark 3\n        Added _refine.B_iso_mean\n        Added _refine.ls_percent_reflns_obs\n        Added _refine.ls_R_factor_R_free_error\n        Added _refine.ls_R_factor_R_free_error_details\n        Added _refine_ls_shell.percent_reflns_obs\n        Added _refine_ls_shell.R_factor_R_free_error\n        Added _refine_ls_shell.redundancy_reflns_all\n        Added _refine_ls_shell.redundancy_reflns_obs\n        Added _refine.ls_redundancy_reflns_all\n        Added _refine.ls_redundancy_reflns_obs\n        Added _reflns.observed_criterion_sigma_F\n        Added _reflns.observed_criterion_sigma_I\n        Added REFINE_LS_RESTR_NCS category\n        Added _refine.solvent_model_details\n        Added _refine.solvent_model_param_bsol\n        Added _refine.solvent_model_param_ksol","\n  Changes (JDW):\n        Replaced all tabs with spaces.\n        Fixed instances of lines > 80 characters.\n        Added 'GLX' to the enumeration list for _chem_comp.three_letter_code.\n        Added 'B' and 'Z' to the enumeration list for\n            _chem_comp.one_letter_code.\n        Corrected definition for _cell_measurement.wavelength.\n        Corrected definitions for _atom_type.scat_dispersion_imag and\n        _atom_type.scat_dispersion_real.\n        Corrected examples for categories: CITATION, DIFFRN_DETECTOR,\n        DIFFRN_MEASUREMENT, DIFFRN_SOURCE, GEOM_HBOND, REFINE_ANALYZE,\n        REFINE_LS_RESTR,\n        Corrected definition for _reflns_shell.Rmerge_F_obs.\n        Corrected definition for _reflns_scale.group_code.\n        Changed _refine_ls_restr_ncs.weight_iso_B to\n                          _refine_ls_restr_ncs.weight_B_iso.\n        Corrected definitions in: _diffrn_refln.angle_[chi-theta].\n\n        Using experimental data kindly provided by  Tom Emge,\n        Shri Jain, Rachel Kramer, Jinsong Liu, and Gary Parkinson\n        examples were added for the following categories:\n        DIFFRN_ORIENT_MATRIX, DIFFRN_ORIENT_REFLN, DIFFRN_REFLN,\n        DIFFRN_SCALE_GROUP, EXPTL, EXPTL_CRYSTAL, EXPTL_CRYSTAL_FACE,\n        STRUCT_REF_SEQ, STRUCT_REF_SEQ_DIF, STRUCT_NCS_OPER,\n        STRUCT_NCS_DOM, STRUCT_NCS_DOM_LIM, STRUCT_NCS_ENS,\n        STRUCT_NCS_ENS_GEN, REFINE_LS_RESTR_NCS, PHASING_MIR_DER_REFLN,\n        PHASING_SET, PHASING_SET_REFLN, STRUCT_MON_NUCL, STRUCT_MON_PROT,\n        REFINE_HIST, ATOM_SITE_ANISOTROP, CHEM_COMP_LINK, JOURNAL, PUBL,\n        CELL_MEASUREMENT_REFLN, CHEMICAL, CHEMICAL_CONN_ATOM,\n        CHEMICAL_CONN_BOND, STRUCT_BIOL_VIEW, STRUCT_SITE_VIEW,\n        STRUCT_MON_PROT_CIS.\n        Added _exptl_crystal_face.crystal_id.\n        Added items: _reflns.observed_criterion_I_min\n                     _reflns.observed_criterion_I_max\n                     _reflns.observed_criterion_F_max\n                     _reflns.observed_criterion_F_min.\n        Changed dictionary tile and data block name to the conforming\n        name recommended by SRH/BMcM, cif_mm.dic.\n        Restore consistency to the 'arbitrary units' suffix:\n          Changed   _phasing_set_refln.F_meas_au_sigma to\n                    _phasing_set_refln.F_meas_sigma_au\n          Changed   _phasing_mir_der_refln.F_meas_au_sigma to\n                    _phasing_mir_der_refln.F_meas_sigma_au\n          Changed   _phasing_set_refln.F_meas_au_sigma to\n                    _phasing_set_refln.F_meas_sigma_au\n          Changed   _refln.F_meas_au_sigma to\n                    _refln.F_meas_sigma_au\n        Although data item names and category names are not case\n        sensitive, as a matter of style certain abbreviations are\n        consistently expressed in upper case (e.g. B, MIR, MAD, PDB).\n        Corrected definition for category DATABASE.\n        Added category ENTRY_LINK and corresponding aliases to\n        CIF core category audit_link.\n        Corrected alias name _refine_ls_R_I_factor.\n        Added core CIF alias _diffrn_refln_crystal_id to data item\n        _diffrn.crystal_id.","\n  Changes (PMDF):\n  + Corrected _reflns_observed_criterion to _reflns.observed_criterion in\n    a number of places\n  + Aligned enumeration lists in this dictionary with those in version 2.0 of\n      the core dictionary.  This involved changes in:\n        _citation.coordinate_linkage\n        _diffrn_radiation.xray_symbol\n        _diffrn_refln.scan_mode\n        _diffrn_refln.scan_mode_backgd\n        _exptl.absorpt_correction_type\n        _publ_manuscript_incl.extra_defn\n        _refine.ls_hydrogen_treatment\n        _refine.ls_structure_factor_coef\n  + A number of corrections to errors pointed out by H. Bernstein\n     Added category.id to _database_PDB_tvect.id\n     Fixed spelling of _publ.section_exptl_soltuion\n     Corrected _refine.ls_R_factor_work to\n               _refine.ls_R_factor_R_work in description\n     Corrected spelling of _refine_analyze.Luzaatti_d_res_low_obs in example\n     Corrected spelling of _refine_analyze.Luzzatti_coordinate_error_obs in\n               example\n     Corrected _geom_hbond.atom_site_label_id_D to\n               _geom_hbond.atom_site_id_D in example\n     Corrected _geom_hbond.atom_site_label_id_H to\n               _geom_hbond.atom_site_id_H in example\n     Corrected _geom_hbond.atom_site_label_id_A to\n               _geom_hbond.atom_site_id_A in example\n     Corrected _entry_link.description to _entry_link.details\n     Corrected _DIFFRN_SCALE_GROUP to DIFFRN_SCALE_GROUP in description\n     Corrected _refine_ls_restr_ncs.model_details to\n               _refine_ls_restr_ncs.ncs_model_details in example\n     Corrected _refln.observed_criterion to _reflns.observed_criterion in\n                description\n     Corrected _struct_biol_view.view_id to _struct_biol_view.id in example\n     Corrected _chem_comp_link.id to _chem_comp_link.link_id in example\n     Corrected _chem_comp_link.comp_type_1 to\n               _chem_comp_link.type_comp_1\n     Corrected _chem_comp_link.comp_type_1 to\n               _chem_comp_link.type_comp_1\n     Corrected _entry_link.link_id to _entry_link.entry_id in description\n  Changes (JDW):\n     Corrections to REFINE_HIST category example and removal of a\n     few misplaced colons.","\n  Changes (PMDF):\n  + Removed occurrance of two or more blank lines\n  + Enforced rule of no apostrophes around values for _item_sub_category.id\n  + Enforced rule of no apostrophes around values for_item_default.value\n  + Enforced rule of no apostrophes around values for_item.mandatory_code\n      and fixed one alignment problem\n  + Enforced rule of no apostrophes around values for\n      _item_related.function_code and fixed a few alignment problems\n  + Added _item.mandatory_code for _diffrn_refln.wavelength_id\n  + Changed cifdic.c94 to cif_core.dic in _item_aliases.dictionary everywhere\n  + Changed 2.0 to 2.0.1 in _item_aliases.version everywhere\n  + Changed to consistent usage of kelvins instead of kelvin, got rid of\n      capitalized versions\n  + Removed capitalized usages of angstroms\n  + Enforced rule of no apostrophes around values for _item_units.code\n  + Fixed alignment problems with a few _category_key.name values","\n  Changes (PMDF):\n  + Editorial changes in light of proof-reading by B. McMahon and I.D. Brown\n  + No data names or enumeration values have changed, with the exception\n      of the addition of the enumeration value 'other' to exptl.method\n  + The bulk of the changes, which are too numerous to list there, were\n      fixing spelling and grammar errors, and providing missing definitions\n  + In a few cases, data definitions were reworded for clarity\n  + Replaced erroneous occurances of Y~calc~ with Y~obs~ in the defintions of\n      weighted R factors (Ian Tickle)","\n  Changes (JDW):\n  + Integrated new definitions and extensions to existing categories.\n    Additional data definitions  submitted by Kim Henrick.  Content\n    of phasing definitions reviewed by Paula Fitgerald.  Content\n    of refinement definitions reviewed by Dale Tronrud.  Editorial\n    review by Helen Berman, John Westbrook, and Paula Fitzgerald.\n\n    New Items included in this version:\n\n   _phasing_MIR.d_res_high, _phasing_MIR.d_res_low, _phasing_MIR.FOM,\n   _phasing_MIR.FOM_acentric, _phasing_MIR.FOM_centric, _phasing_MIR.reflns,\n   _phasing_MIR.reflns_acentric, _phasing_MIR.reflns_centric,\n   _phasing_MIR.reflns_criterion, _phasing_MIR_der.power_acentric,\n   _phasing_MIR_der.power_centric, _phasing_MIR_der.R_cullis_acentric,\n   _phasing_MIR_der.R_cullis_anomalous, _phasing_MIR_der.R_cullis_centric,\n   _phasing_MIR_der.reflns_acentric, _phasing_MIR_der.reflns_anomalous,\n   _phasing_MIR_der.reflns_centric, _phasing_MIR_der_site.occupancy_anom,\n   _phasing_MIR_der_site.occupancy_anom_su, _phasing_MIR_der_site.occupancy_iso,\n   _phasing_MIR_der_site.occupancy_iso_su, _phasing_MIR_shell.FOM_acentric,\n   _phasing_MIR_shell.FOM_centric, _phasing_MIR_shell.reflns_acentric,\n   _phasing_MIR_shell.reflns_anomalous, _phasing_MIR_shell.reflns_centric,\n   _refine.correlation_coeff_Fo_to_Fc, _refine.correlation_coeff_Fo_to_Fc_free,\n   _refine.overall_SU_B, _refine.overall_SU_ML,\n   _refine.overall_SU_R_Cruickshank_DPI, _refine.overall_SU_R_free,\n   _refine.overall_FOM_free_R_set, _refine.overall_FOM_work_R_set,\n   _refine_analyze.RG_d_res_high, _refine_analyze.RG_d_res_low,\n   _refine_analyze.RG_free, _refine_analyze.RG_work, and\n   _refine_analyze.RG_free_work_ratio.\n\n  + New categories included in this version:\n     REFINE_FUNCT_MINIMIZED,REFINE_LS_RESTR_TYPE, REFLN_SYS_ABS.\n  + Modification of examples for _refine_ls_restr.type\n\n  + Contributed editorial and typographical corrections.\n  + Corrected incomplete keys in categories PHASING_MAD_SET and\n    DATABASE_PDB_REV_RECORD.\n  + _exptl.method enumerations moved to examples.\n  + Added database codes for RCSB and EBI.\n  + Fixed item examples in _publ_body.label.","\n  Changes (JDW):\n  +  Updated enumerations for _database_PDB_rev.mod_type.\n  +  Updated enumerations for _struct_conn_type.id\n  +  Corrected data type of _refine_ls_shell.percent_reflns_obs\n     from int to float\n  +  Updated preliminary description of _database_PDB_rev.status.\n  +  Changed regular expression for float to accept trailing decimal (ie. dd.)\n  +  Add () to regular expressions for code and ucode.\n  +  Added L-saccharide, D-saccharide, saccharide to enumerants for\n     _chem_comp.type to handle monosaccarided components where linking\n     cannot be inferred.","\n  Changes (JDW):\n  +  Relax regular expression for atom names to accept blanks in atom names\n     in order to support nomenclature used in many existing macromolecular\n     data files. Data type \"atcode\" has been assigned to\n     _chem_comp_atom.atom_id,  _atom_site.auth_atom_id and all related items.","\n  Changes (JDW):\n  + Changed working name and packaging of dictionary.\n  + _reflns_shell_number_possible range data type error fixed\n  + Fix syntax errors in category examples.\n  + Remove nonsense zero value default values\n  + Remove all default values from *_esd items\n  + Make _atom_site.label_* mandatory\n  + Make _atom_site.auth_asym_id mandatory\n  + Make _software.citation_id optional","\n  Changes (JDW):\n  + Changed data type of _refine.ls_redundancy_reflns_all,\n                         _refine.ls_redundancy_reflns_obs,\n                         _refine_ls_shell.redundancy_reflns_all,\n                         _refine_ls_shell.redundancy_reflns_obs\n    from int to float.","\n  Changes (JDW):\n\n  + The following data items added to maintain data item correspondence\n    with the CIF CORE dictionary V 2.3.  All aliases in section 1 updated\n    to version 2.3.\n           _atom_site.adp_type\n           _atom_site.refinement_flags\n           _atom_site.refinement_flags_adp\n           _atom_site.refinement_flags_occupancy\n           _atom_site.refinement_flags_posn\n           _atom_sites.special_details\n           _atom_type.scat_dispersion_source\n           _audit_link.block_code\n           _audit_link.block_description\n           _cell.reciprocal_angle_alpha\n           _cell.reciprocal_angle_beta\n           _cell.reciprocal_angle_gamma\n           _cell.reciprocal_angle_alpha_esd\n           _cell.reciprocal_angle_beta_esd\n           _cell.reciprocal_angle_gamma_esd\n           _cell.reciprocal_length_a\n           _cell.reciprocal_length_b\n           _cell.reciprocal_length_c\n           _cell.reciprocal_length_a_esd\n           _cell.reciprocal_length_b_esd\n           _cell.reciprocal_length_c_esd\n           _cell.special_details\n           _chemical.absolute_configuration\n           _chemical.melting_point_gt\n           _chemical.melting_point_lt\n           _chemical.optical_rotation\n           _chemical.properties_biological\n           _chemical.properties_physical\n           _chemical.temperature_decomposition\n           _chemical.temperature_decomposition_esd\n           _chemical.temperature_decomposition_gt\n           _chemical.temperature_decomposition_lt\n           _chemical.temperature_sublimation\n           _chemical.temperature_sublimation_esd\n           _chemical.temperature_sublimation_gt\n           _chemical.temperature_sublimation_lt\n           _citation.database_id_CSD\n           _database.CSD_history\n           _database.code_CAS\n           _database.code_CSD\n           _database.code_ICSD\n           _database.code_MDF\n           _database.code_NBS\n           _database.code_PDB\n           _database.code_PDF\n           _database.code_depnum_ccdc_fiz\n           _database.code_depnum_ccdc_journal\n           _database.code_depnum_ccdc_archive\n           _diffrn.ambient_pressure\n           _diffrn.ambient_pressure_esd\n           _diffrn.ambient_pressure_gt\n           _diffrn.ambient_pressure_lt\n           _diffrn.ambient_temperature\n           _diffrn.ambient_temperature_esd\n           _diffrn.ambient_temperature_gt\n           _diffrn.ambient_temperature_lt\n           _diffrn_attenuator.material\n           _diffrn_detector.area_resol_mean\n           _diffrn_detector.dtime\n           _diffrn_refln.class_code\n           _diffrn_refln.intensity_u\n           _diffrn_reflns.av_unetI/netI\n           _diffrn_reflns_class.av_R_eq\n           _diffrn_reflns_class.av_sgI/I\n           _diffrn_reflns_class.av_uI/I\n           _diffrn_reflns_class.code\n           _diffrn_reflns_class.description\n           _diffrn_reflns_class.d_res_high\n           _diffrn_reflns_class.d_res_low\n           _diffrn_reflns_class.number\n           _diffrn_source.take-off_angle\n           _diffrn_standards.scale_u\n           _exptl_crystal.colour_lustre\n           _exptl_crystal.colour_modifier\n           _exptl_crystal.colour_primary\n           _exptl_crystal.density_meas\n           _exptl_crystal.density_meas_esd\n           _exptl_crystal.density_meas_gt\n           _exptl_crystal.density_meas_lt\n           _exptl_crystal.density_meas_temp\n           _exptl_crystal.density_meas_temp_esd\n           _exptl_crystal.density_meas_temp_gt\n           _exptl_crystal.density_meas_temp_lt\n           _geom_bond.valence\n           _publ_author.id_iucr\n           _refine.ls_R_factor_gt\n           _refine.ls_goodness_of_fit_gt\n           _refine.ls_goodness_of_fit_ref\n           _refine.ls_shift/esd_max\n           _refine.ls_shift/esd_mean\n           _refine.ls_shift/su_max\n           _refine.ls_shift/su_max_lt\n           _refine.ls_shift/su_mean\n           _refine.ls_shift/su_mean_lt\n           _refine_ls_class.code\n           _refine_ls_class.d_res_high\n           _refine_ls_class.d_res_low\n           _refine_ls_class.R_factor_gt\n           _refine_ls_class.R_factor_all\n           _refine_ls_class.R_Fsqd_factor\n           _refine_ls_class.R_I_factor\n           _refine_ls_class.wR_factor_all\n           _refln.class_code\n           _refln.d_spacing\n           _refln.include_status\n           _refln.mean_path_length_tbar\n           _refln.observed_status\n           _refln.sint/lambda\n           _reflns.Friedel_coverage\n           _reflns.number_gt\n           _reflns_class.code\n           _reflns_class.description\n           _reflns_class.d_res_high\n           _reflns_class.d_res_low\n           _reflns_class.number_gt\n           _reflns_class.number_total\n           _reflns_class.R_factor_all\n           _reflns_class.R_factor_gt\n           _reflns_class.R_Fsqd_factor\n           _reflns_class.R_I_factor\n           _reflns_class.wR_factor_all\n           _reflns_shell.meanI_over_sigI_gt\n           _reflns_shell.meanI_over_uI_all\n           _reflns_shell.meanI_over_uI_gt\n           _reflns_shell.number_measured_gt\n           _reflns_shell.number_unique_gt\n           _reflns_shell.percent_possible_gt\n           _reflns_shell.Rmerge_F_gt\n           _reflns_shell.Rmerge_I_gt\n           _space_group.crystal_system\n           _space_group.id\n           _space_group.IT_number\n           _space_group.name_Hall\n           _space_group.name_H-M_alt\n           _space_group_symop.id\n           _space_group_symop.operation_xyz\n           _space_group_symop.sg_id\n           _valence_param.atom_1\n           _valence_param.atom_1_valence\n           _valence_param.atom_2\n           _valence_param.atom_2_valence\n           _valence_param.B\n           _valence_param.details\n           _valence_param.id\n           _valence_param.ref_id\n           _valence_param.Ro\n           _valence_ref.id\n           _valence_ref.reference\n\n  Changes (BM): 2005-03-03\n    Editorial changes to accompany International Tables Volume G publication\n     (B. McMahon):\n  +  Fixed broken example loop for _phasing_MAD_ratio.*\n  +  Expanded the definitions for _phasing_MIR_der_refln.HL_A_iso (and B, C\n     and D terms) and provided literature reference\n  +  Abbreviation .FOM (for figure-of-merit) consistently rendered lowercase\n  +  Expanded the definitions for _refine.solvent_model_param_bsol (and\n     *_ksol) and provided literature reference\n  +  Rearranged the order of entries in the REFINE_ANALYZE category to\n     preserve strict alphabetisation\n  +  Removed _refine_ls_restr_type.U_sigma_weights from example in\n     REFINE_LS_RESTR_TYPE category\n  +  Commented out the incorrect example for the CHEM_COMP_LINK category\n  +  For the example in the ENTITY_NAME_SYS category supplied the EC\n     number and the systematic name \"water\"; also trimmed the irrelevant\n     last line of the definition.\n  +  Changed the vague 'x,x-pyranoside' example of _entity_name_sys.name\n     to 'hydroquinone-beta-D-pyranoside' and matched this with 'arbutin'\n     for _entity_name_com.name\n  +  Removed the CAVEAT and REMARK terms (and PDB code trailers) from the\n     contents pf the _database_PDB_caveat.* and *_remark.* examples in\n     accordance with current PDB practice\n  +  Updated reference to Tickle et al. in _refine_analyze.RG_free_work_ratio\n  +  Fixed few minor typos\n  +  Cosmetic reflowing of textual examples to aid typesetting\n  +  Added Engh & Huber and Priestle references to example details\n  +  Changed upper enumeration limit of _atom_site_attached_hydrogens to 8\n     in line with current Core dictionary\n  +  Added URL of PDB format description to _database_PDB_rev.mod_type\n  +  Extended enumeration list of _publ.requested_category for Acta E papers\n  +  Updated definition of _refine.ls_abs_structure_Flack and *_Rogers to\n     reflect the more correct wording of the current Core dictionary.\n  +  Added _item_range.maximum and *minimum to _refine.ls_abs_structure_Rogers\n     in line with new wording of definition.\n\n  Changes (NJA): 2005-03-03\n  + Commented out duplicate save frames for following items with\n  _item_aliases.version 2.0.1:\n    _atom_site.refinement flags, _database.code_CAS, _database.code_CSD\n    _database.code_ICSD, _database.code_MDF, _database.code_NBS\n    _database.code_PDF, _diffrn.ambient_pressure, _diffrn.ambient_pressure.esd\n    _diffrn_detector.dtime, _exptl_crystal.density.meas\n    _exptl_crystal.density_meas_temp, _refln.mean_path_length_tbar\n\n  Changes (BM): 2005-03-03\n  + Fixed erroneous _item.name in save__diffrn.ambient_pressure_esd\n  + Removed erroneous aliases to *_esd quantities in coreCIF 2.3:\n    _cell_reciprocal_angle_alpha_esd, _cell_reciprocal_angle_beta_esd\n    _cell_reciprocal_angle_gamma_esd, _cell_reciprocal_length_a_esd\n    _cell_reciprocal_length_b_esd, _cell_reciprocal_length_c_esd\n    _chemical_temperature_decomposition_esd\n    _chemical_temperature_sublimation_esd\n    _diffrn.ambient_pressure_esd, _diffrn_ambient_temperature_esd\n    _exptl_crystal_density_meas_esd, _exptl_crystal_density_meas_temp_esd\n  + Removed redundant aliases:\n    _cell.special_details       ( = _cell.details)\n    _diffrn.ambient_temperature ( = _diffrn.ambient_temp)\n    _refine.ls_shift/esd_max    ( = _refine.ls_shift_over_esd_max)\n    _refine.ls_shift/esd_mean   ( = _refine.ls_shift_over_esd_mean)\n    _refln.observed_status      ( = _refln.status)\n    _refln.sint/lambda          ( = _refln.sint_over_lambda)\n  + Changed _refine.ls_shift/su_max to _refine.ls_shift_over_su_max\n    and likewise for *_lt, *_mean and *_max_lt\n\nChanges (NJA): 2005-03-07\n+ Changed _reflns.class_d_res_low to _reflns_class.d_res_low in description of\n   _reflns_class.wR_factor_all\n+ Added [][] to _atom_sites.Cartn_transf_matrix, _diffrn_reflns.transf_matrix\n  and _diffrn_orient_matrix.UB for consistency throughout.\n+ Changed _chem_comp_link.type_1 and _2 to _chem_comp_link.type_comp_1\n   and 2 in _chem_link_angle.atom_id_1 and _2\n+ Changed all occurences of _diffrn.ambient_temperature to _diffrn.ambient_temp\n+ Changed _diffrn_reflns.class_code to _diffrn_reflns_class.code in\n   _diffrn_refln.class_code\n+ Changed _geom_bond.distance to _geom_bond.dist in description of\n   _geom_bond.valence.\n+ Changed _refln.observed_status to _refln.status in refln.include_status\n+ Changed _reflns.special_details to _reflns.details in _reflns.number_gt and\n  _reflns_class.number_gt\n+ Created new entry for _reflns.threshold_expression, as no entry existed and\n   many item descriptions referred to _reflns_threshold_expression (these were\n   then changed to _reflns.threshold_expression).\n+ Changed _struct_mon_prot.alt_id, _struct_mon_prot.asym_id,\n   _struct_mon_prot.comp_id and _struct_mon_prot.seq_id to\n   _struct_mon_prot.label_alt_id, _struct_mon_prot.label_asym_id,\n   _struct_mon_prot.label_comp_id and _struct_mon_prot.label_seq_id\n   in Example 1 of _struct_mon_prot.\n+ Changed _struct_site_view.view_id to _struct_site_view.id in Example 1\n   of _struct_site_view.","\n  Changes (JDW) 2005-03-08\n  + Changed related references to _diffrn.ambient_temperature to\n    _diffrn.ambient_temp\n  + Changed related references to _refln.observed_status to\n      _refln.status\n  + Restore original case to FOM - although case is not an issue for\n    mmCIF it is an issue for XML translations.","\n  Changes (JDW) 2005-04-06\n  + Added mandatory code _cell.reciprocal_angle_beta\n","\n  Internal dates used for housekeeping prior to release\n  2005-04-13\n  Changes (NJA) 2005-04-13\n  + Minor corrections to spelling and punctuation.\n  + pdb_group definition: Brookhaven Protein Data Bank changed to\n  Protein Data Bank.\n\n  2005-04-14\n  Changes (NJA) 2005-04-14\n  + Minor corrections to spelling and punctuation.\n  + _atom_sites.solution_* descriptions edited so each appropriate\n  to the particular data name.\n  +_chem_comp.formula description edited to match that in core dictionary\n  +_chem_comp.three_letter_code: several typing errors in amino-acid and\n  base names corrected.\n  +_chem_comp_atom.model_Cartn_z: 'The x component ...' changed to\n  'The z component...'\n  +_chemical.melting_point_* descriptions edited so each appropriate to the\n  particular data name.\n  +_chemical.temperature_decomposition_* descriptions edited so each\n  appropriate to the particular data name.\n  +_chemical.temperature_sublimation_* descriptions edited so each appropriate\n  to the particular data name.\n\n  2005-04-15\n  Changes (NJA) 2005-04-15\n  + Minor corrections to spelling and punctuation.\n  +_citation.journal_id_CSD description, Brookhaven Protein Data Bank\n  changed to Protein Data Bank.\n  +_database.code_* entries edited so each is relevant to the particular\n  data name\n  +_database_PDB_matrix.scale[3][3]: description changed from 'The [1][1]\n  element of the PDB SCALE matrix.'  to 'The [3][3] element of the PDB SCALE\n  matrix.'\n  +_diffrn.ambient_pressure_gt and _lt, descriptions edited so each is\n  relevant to the particular data name.\n  +_diffrn.ambient_temp_gt and _lt, descriptions edited so each is relevant\n  to the particular data name.\n  +_diffrn_attenuator.scale description changed to match that in the core\n  dictionary.\n  +_diffrn_radiation_wavelength.id: _diffrn_radiation_wavelength in description\n  changed  to  _diffrn_radiation_wavelength.wavelength\n  +_diffrn_reflns_class.av_sgI/I description [sum|u(net I)|/sum|net I|] changed\n  to  [sum|sigma(net I)|/sum|net I|]\n  +_diffrn_reflns_class.d_res_high and _low descriptions changed to match\n  those in the core dictionary\n  +diffrn_source Example 1  _diffrn_source.power  '50 kw, 180 mA' changed to\n  _diffrn_source.power  50 and _diffrn_source.current   180\n  +_exptl_crystal.density_Matthews year of reference corrected from 1960 to\n  1968\n  +_exptl_crystal.density_meas_gt and _lt descriptions edited so each is\n  relevant to the particular data name.\n  +_exptl_crystal.density_meas_temp_gt and _lt descriptions edited so each\n  is relevant to the particular data name.\n  +geom_contact and geom_bond Example 1 year for reference corrected from\n  1991 to 1992\n  +_phasing_MAD_ratio.d_res_high and low ; _phasing_MAD_set.d_res_high\n  and _low; _phasing_MIR.d_res_high and low; _phasing_MIR_der.d_res_high\n  and low; _phasing_MIR_der_shell.d_res_high and low;\n  _phasing_MIR_shell.d_res_high and low and _refine.ls_d_res_high and low\n  rephrased to correspond to similar terms in the core dictionary.\n  +Spelling of Lattman corrected in references to Hendrickson, W. A. &\n  Lattman, E. E. (1970). Acta Cryst. B26, 136-143.\n  +Temperature factor replaced by displacement parameter throughout.\n  +refine Example 2 _refine.ls_weighting_scheme\n  'calc w=1/(\\s^2^(F)+0.0004F^2^)' split into _refine.ls_weighting_scheme and\n  _refine.ls_weighting_details\n  +_refine.ls_extinction_coef and _refine.ls_extinction_method reference to\n  Becker and Coppens corrected to 129-147, 148-153 (is two articles).\n  +_refine.ls_restrained_S_all and _obs: Y~calc~  = the observed coefficients\n   changed  toY~calc~  = the calculated coefficients\n\n  2005-04-18\n  Changes (NJA) 2005-04-18\n  + Minor corrections to spelling and punctuation.\n  + temperature factor changed to displacement parameter throughout\n  + _refine_ls_class.R_factor_all  'and for significantly intense reflections\n  (see _reflns.threshold_expression) ' removed from description.\n  +  _refine_ls_class.R_factor_gt 'for all reflections' removed from\n  description.\n  +  _refine_ls_class.d_res_high and _low, _refine_analyze.RG_d_res_high\n  and  _low, _refine_ls_shell.d_res_high and _low,\n  _reflns.d_resolution_high and low,  _reflns_class.d_res_high and _low,\n  _reflns_shell.d_res_high and _low definitions edited to match related\n  definitions in the core dictionary\n  + _refln.intensity_calc _meas, _sigma edited to match corresponding entries\n  in the core dictionary\n  + _reflns.Friedel_coverage in description _reflns_number_total changed to\n  _reflns.number_all.\n  + _reflns_class.R_factor_all 'and for significantly intense reflections (see\n     _reflns.threshold_expression)' removed from description.\n+  _reflns_class.R_factor_gt 'all reflections, and for' removed from description\n+  _reflns_class.number_total in description: _reflns_special_details\n   changed to _reflns.details\n\n  2005-04-19\n  Changes (NJA) 2005-04-19\n  + Minor corrections to spelling and punctuation.\n  + _valence_param.ref_id description: _valence_ref_id changed\n  to _valence_ref.id\n  + References to International Tables updated.\n\n  2005-04-22\n  Changes (NJA) 2005-04-22\n  + _cell.reciprocal_angle_alpha, beta and gamma: descriptions edited\n  so each appropriate to the particular data name.\n  + _cell.reciprocal_length_a, b and c: descriptions edited so each\n  appropriate to the particular data name.\n  + _struct_mon_nucl.chi1 and _chi2; descriptions edited from\n  `... sugar-base torsion angle chi...' to '... sugar-base torsion angle chi1'\n  and '... sugar-base torsion angle chi2'\n\n  2005-05-03\n  Changes (NJA) 2005-05-03\n  + several data items *_esd edited so that the description reads\n  'the standard uncertainly of *', not 'the standard uncertainty of *_esd'\n  + several DDL1 datanames in descriptions changed to DDL2 datanames\n\n  2005-05-10\n  Changes (NJA) 2005-05-10\n  + _citation.journal_id_CSD example changed from 070 to 0070\n  + Mursudov and Dodson (1997) references corrected\n  + References to Cruickshank DPI updated\n  + References to Luzzati (1952) corrected\n\n  2005-06-23\n  Changes (NJA) 2005-06-23\n  _publ_author.email added. Corrections for IT G Chapter 4.5 included.\n\n  2005-06-25 (BM)\n  ITEM_UNITS_LIST: cosmetic changes to definitions of some units\n  ITEM_UNITS_CONVERSION: multipliers in electrons per <unit> cubed terms fixed\n\n  2005-06-27 (BM)\n  Some minor editorial changes to ensure consistency with latest pdbx\n  dictionary version. Only significant change:\n  + in _citation.id the listing for _software.citation_id has\n    _item.mandatory_code changed to \"no\" to match the value in\n    save__software.citation_id and to match pdbx"],"_sub_category.id":["cartesian_coordinate","cartesian_coordinate_esd","fractional_coordinate","fractional_coordinate_esd","matrix","miller_index","cell_length","cell_length_esd","cell_angle","cell_angle_esd","mm_atom_site_auth_label","mm_atom_site_label","vector"],"_sub_category.description":["              The collection of x, y, and z components of a position specified\n               with reference to a Cartesian (orthogonal angstrom) coordinate\n               system.","              The collection of estimated standard deviations of the x, y, and\n               z components of a position specified with reference to a\n               Cartesian (orthogonal angstrom) coordinate system.","              The collection of x, y, and z components of a position specified\n               with reference to unit cell directions.","              The collection of estimated standard deviations of the x, y, and\n               z components of a position specified with reference to unit cell\n               directions.","              The collection of elements of a matrix.","              The collection of h, k, and l components of the Miller index of\n               a reflection.","              The collection of a, b, and c axis lengths of a unit cell.","              The collection of estimated standard deviations of the a, b, and\n               c axis lengths of a unit cell.","              The collection of alpha, beta, and gamma angles of a unit cell.","              The collection of estimated standard deviations of the alpha,\n               beta, and gamma angles of a unit cell.","              The collection of asym id, atom id, comp id and seq id\n               components of an author's alternative specification for\n               a macromolecular atom site.","              The collection of alt id, asym id, atom id, comp id and seq id\n               components of the label for a macromolecular atom site.","              The collection of elements of a vector."],"_category_group_list.id":["inclusive_group","atom_group","audit_group","cell_group","chemical_group","chem_comp_group","chem_link_group","citation_group","computing_group","compliance_group","database_group","diffrn_group","entity_group","entry_group","exptl_group","geom_group","iucr_group","pdb_group","phasing_group","refine_group","refln_group","struct_group","symmetry_group"],"_category_group_list.parent_id":[false,"inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group","inclusive_group"],"_category_group_list.description":["              Categories that belong to the macromolecular dictionary.","              Categories that describe the properties of atoms.","              Categories that describe dictionary maintenance and\n               identification.","              Categories that describe the unit cell.","              Categories that describe chemical properties and nomenclature.","              Categories that describe components of chemical structure.","              Categories that describe links between components of\n               chemical structure.","              Categories that provide bibliographic references.","              Categories that describe the computational details of the\n               experiment.","              Categories that are included in this dictionary specifically to\n               comply with previous dictionaries.","              Categories that hold references to entries in databases that\n               contain related information.","              Categories that describe details of the diffraction experiment.","              Categories that describe chemical entities.","              Categories that pertain to the entire data block.","              Categories that hold details of the experimental conditions.","              Categories that hold details of molecular and crystal geometry.","              Categories that are used for manuscript submission and\n               internal processing by the staff of the International Union of\n               Crystallography.","              Categories that pertain to the file-format or data-processing\n               codes used by the Protein Data Bank.","              Categories that describe phasing.","              Categories that describe refinement.","              Categories that describe the details of reflection measurements.","              Categories that contain details about the crystallographic\n               structure.","              Categories that describe symmetry information."],"_item_type_list.code":["code","ucode","line","uline","text","int","float","name","idname","any","yyyy-mm-dd","uchar3","uchar1","symop","atcode"],"_item_type_list.primitive_code":["char","uchar","char","uchar","char","numb","numb","uchar","uchar","char","char","uchar","uchar","char","char"],"_item_type_list.construct":["[_,.;:\"&<>()/\\{}'`~!@#$%A-Za-z0-9*|+-]*","[_,.;:\"&<>()/\\{}'`~!@#$%A-Za-z0-9*|+-]*","[][ \\t_(),.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*","[][ \\t_(),.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*","[][ \\n\\t()_,.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*","-?[0-9]+","-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?","_[_A-Za-z0-9]+\\.[][_A-Za-z0-9%-]+","[_A-Za-z0-9]+",".*","[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]","[+]?[A-Za-z0-9][A-Za-z0-9][A-Za-z0-9]","[+]?[A-Za-z0-9]","([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?","[][ _(),.;:\"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*"],"_item_type_list.detail":["              code item types/single words ...","              code item types/single words  (case insensitive) ...","              char item types / multi-word items ...","              char item types / multi-word items (case insensitive)...","              text item types / multi-line text ...","              int item types are the subset of numbers that are the negative\n               or positive integers.","              float item types are the subset of numbers that are the floating\n               numbers.","              name item types take the form...","              idname item types take the form...","              A catch all for items that may take any form...","\n               Standard format for CIF dates.","\n               data item for 3 character codes","\n               data item for 1 character codes","              symop item types take the form n_klm, where n refers to the\n               symmetry operation that is applied to the coordinates in the\n               ATOM_SITE category identified by _atom_site_label.  It must\n               match a number given in _symmetry_equiv_pos_site_id.\n\n               k, l, and m refer to the translations that are subsequently\n               applied to the symmetry transformed coordinates to generate\n               the atom used.  These translations (x,y,z) are related to\n               (k,l,m) by\n                     k = 5 + x\n                     l = 5 + y\n                     m = 5 + z\n               By adding 5 to the translations, the use of negative numbers\n               is avoided.","              Character data type for atom names  ..."],"_item_units_list.code":["centimetres","millimetres","nanometres","angstroms","picometres","femtometres","reciprocal_metres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_picometres","nanometres_squared","angstroms_squared","8pi2_angstroms_squared","picometres_squared","nanometres_cubed","angstroms_cubed","picometres_cubed","kilopascals","gigapascals","hours","minutes","seconds","microseconds","degrees","degrees_per_minute","celsius","kelvins","electrons","electrons_squared","electrons_per_nanometres_cubed","electrons_per_angstroms_cubed","electrons_per_picometres_cubed","kilowatts","milliamperes","kilovolts","megagrams_per_cubic_metre","pixels_per_millimetre","arbitrary"],"_item_units_list.detail":["centimetres (metres * 10^( -2))","millimetres (metres * 10^( -3))","nanometres  (metres * 10^( -9))","angstroms   (metres * 10^(-10))","picometres  (metres * 10^(-12))","femtometres (metres * 10^(-15))","reciprocal metres (metres^(-1))","reciprocal centimetres ((metres * 10^( -2))^(-1))","reciprocal millimetres ((metres * 10^( -3))^(-1))","reciprocal nanometres  ((metres * 10^( -9))^(-1))","reciprocal angstroms   ((metres * 10^(-10))^(-1))","reciprocal picometres  ((metres * 10^(-12))^(-1))","nanometres squared (metres * 10^( -9))^2","angstroms squared  (metres * 10^(-10))^2","8pi^2 * angstroms squared (metres * 10^(-10))^2","picometres squared (metres * 10^(-12))^2","nanometres cubed (metres * 10^( -9))^3","angstroms cubed  (metres * 10^(-10))^3","picometres cubed (metres * 10^(-12))^3","kilopascals","gigapascals","hours","minutes","seconds","microseconds","degrees (of arc)","degrees (of arc) per minute","degrees (of temperature) Celsius","degrees (of temperature) Kelvin","electrons","electrons squared"," electrons per nanometres cubed (electrons/(metres * 10^( -9))^(-3))"," electrons per angstroms cubed (electrons/(metres * 10^(-10))^(-3))"," electrons per picometres cubed (electrons/(metres * 10^(-12))^(-3))","kilowatts","milliamperes","kilovolts","megagrams per cubic metre","pixels per millimetre"," arbitrary system of units."],"_item_units_conversion.from_code":["centimetres","centimetres","centimetres","centimetres","centimetres","millimetres","millimetres","millimetres","millimetres","millimetres","nanometres","nanometres","nanometres","nanometres","nanometres","angstroms","angstroms","angstroms","angstroms","angstroms","picometres","picometres","picometres","picometres","picometres","femtometres","femtometres","femtometres","femtometres","femtometres","reciprocal_centimetres","reciprocal_centimetres","reciprocal_centimetres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_millimetres","reciprocal_millimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_nanometres","reciprocal_nanometres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_angstroms","reciprocal_angstroms","reciprocal_angstroms","reciprocal_picometres","reciprocal_picometres","reciprocal_picometres","reciprocal_picometres","nanometres_squared","nanometres_squared","angstroms_squared","angstroms_squared","angstroms_squared","picometres_squared","picometres_squared","nanometres_cubed","nanometres_cubed","angstroms_cubed","angstroms_cubed","picometres_cubed","picometres_cubed","kilopascals","gigapascals","hours","hours","hours","minutes","minutes","minutes","seconds","seconds","seconds","microseconds","microseconds","microseconds","celsius","kelvins","electrons_per_nanometres_cubed","electrons_per_nanometres_cubed","electrons_per_angstroms_cubed","electrons_per_angstroms_cubed","electrons_per_picometres_cubed","electrons_per_picometres_cubed"],"_item_units_conversion.to_code":["millimetres","nanometres","angstroms","picometres","femtometres","centimetres","nanometres","angstroms","picometres","femtometres","centimetres","millimetres","angstroms","picometres","femtometres","centimetres","millimetres","nanometres","picometres","femtometres","centimetres","millimetres","nanometres","angstroms","femtometres","centimetres","millimetres","nanometres","angstroms","picometres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_picometres","reciprocal_centimetres","reciprocal_nanometres","reciprocal_angstroms","reciprocal_picometres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_angstroms","reciprocal_picometres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_picometres","reciprocal_centimetres","reciprocal_millimetres","reciprocal_nanometres","reciprocal_angstroms","angstroms_squared","picometres_squared","nanometres_squared","picometres_squared","8pi2_angstroms_squared","nanometres_squared","angstroms_squared","angstroms_cubed","picometres_cubed","nanometres_cubed","picometres_cubed","nanometres_cubed","angstroms_cubed","gigapascals","kilopascals","minutes","seconds","microseconds","hours","seconds","microseconds","hours","minutes","microseconds","hours","minutes","seconds","kelvins","celsius","electrons_per_angstroms_cubed","electrons_per_picometres_cubed","electrons_per_nanometres_cubed","electrons_per_picometres_cubed","electrons_per_nanometres_cubed","electrons_per_angstroms_cubed"],"_item_units_conversion.operator":["*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","*","/","*","*","/","/","*","/","/","/","-","+","*","*","*","*","*","*"],"_item_units_conversion.factor":["1.0E+01","1.0E+07","1.0E+08","1.0E+10","1.0E+13","1.0E-01","1.0E+06","1.0E+07","1.0E+09","1.0E+12","1.0E-07","1.0E-06","1.0E+01","1.0E+03","1.0E+06","1.0E-08","1.0E-07","1.0E-01","1.0E+02","1.0E+05","1.0E-10","1.0E-09","1.0E-03","1.0E-02","1.0E+03","1.0E-13","1.0E-12","1.0E-06","1.0E-05","1.0E-03","1.0E-01","1.0E-07","1.0E-08","1.0E-10","1.0E+01","1.0E-06","1.0E-07","1.0E-09","1.0E+07","1.0E+06","1.0E-01","1.0E-03","1.0E+08","1.0E+07","1.0E+01","1.0E-02","1.0E+10","1.0E+09","1.0E+03","1.0E+01","1.0E+02","1.0E+06","1.0E-02","1.0E+04","78.9568","1.0E-06","1.0E-04","1.0E+03","1.0E+09","1.0E-03","1.0E+06","1.0E-09","1.0E-06","1.0E-06","1.0E+06","6.0E+01","3.6E+03","3.6E+09","6.0E+01","6.0E+01","6.0E+07","3.6E+03","6.0E+01","1.0E+06","3.6E+09","6.0E+07","1.0E+06","273.0","273.0","1.0E+03","1.0E+09","1.0E-03","1.0E+06","1.0E-09","1.0E-06"],"Frames":{"atom_site":{"_category.description":["              Data items in the ATOM_SITE category record details about\n               the atom sites in a macromolecular crystal structure, such as\n               the positional coordinates, atomic displacement parameters,\n               magnetic moments and directions.\n\n               The data items for describing anisotropic atomic\n               displacement factors are only used if the corresponding items\n               are not given in the ATOM_SITE_ANISOTROP category."],"_category.id":["atom_site"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_site.id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _atom_site.group_PDB\n    _atom_site.type_symbol\n    _atom_site.label_atom_id\n    _atom_site.label_comp_id\n    _atom_site.label_asym_id\n    _atom_site.label_seq_id\n    _atom_site.label_alt_id\n    _atom_site.Cartn_x\n    _atom_site.Cartn_y\n    _atom_site.Cartn_z\n    _atom_site.occupancy\n    _atom_site.B_iso_or_equiv\n    _atom_site.footnote_id\n    _atom_site.auth_seq_id\n    _atom_site.id\n    ATOM N  N   VAL  A  11  .  25.369  30.691  11.795  1.00  17.93  .  11   1\n    ATOM C  CA  VAL  A  11  .  25.970  31.965  12.332  1.00  17.75  .  11   2\n    ATOM C  C   VAL  A  11  .  25.569  32.010  13.808  1.00  17.83  .  11   3\n    ATOM O  O   VAL  A  11  .  24.735  31.190  14.167  1.00  17.53  .  11   4\n    ATOM C  CB  VAL  A  11  .  25.379  33.146  11.540  1.00  17.66  .  11   5\n    ATOM C  CG1 VAL  A  11  .  25.584  33.034  10.030  1.00  18.86  .  11   6\n    ATOM C  CG2 VAL  A  11  .  23.933  33.309  11.872  1.00  17.12  .  11   7\n    ATOM N  N   THR  A  12  .  26.095  32.930  14.590  1.00  18.97  4  12   8\n    ATOM C  CA  THR  A  12  .  25.734  32.995  16.032  1.00  19.80  4  12   9\n    ATOM C  C   THR  A  12  .  24.695  34.106  16.113  1.00  20.92  4  12  10\n    ATOM O  O   THR  A  12  .  24.869  35.118  15.421  1.00  21.84  4  12  11\n    ATOM C  CB  THR  A  12  .  26.911  33.346  17.018  1.00  20.51  4  12  12\n    ATOM O  OG1 THR  A  12  3  27.946  33.921  16.183  0.50  20.29  4  12  13\n    ATOM O  OG1 THR  A  12  4  27.769  32.142  17.103  0.50  20.59  4  12  14\n    ATOM C  CG2 THR  A  12  3  27.418  32.181  17.878  0.50  20.47  4  12  15\n    ATOM C  CG2 THR  A  12  4  26.489  33.778  18.426  0.50  20.00  4  12  16\n    ATOM N  N   ILE  A  13  .  23.664  33.855  16.884  1.00  22.08  .  13  17\n    ATOM C  CA  ILE  A  13  .  22.623  34.850  17.093  1.00  23.44  .  13  18\n    ATOM C  C   ILE  A  13  .  22.657  35.113  18.610  1.00  25.77  .  13  19\n    ATOM O  O   ILE  A  13  .  23.123  34.250  19.406  1.00  26.28  .  13  20\n    ATOM C  CB  ILE  A  13  .  21.236  34.463  16.492  1.00  22.67  .  13  21\n    ATOM C  CG1 ILE  A  13  .  20.478  33.469  17.371  1.00  22.14  .  13  22\n    ATOM C  CG2 ILE  A  13  .  21.357  33.986  15.016  1.00  21.75  .  13  23\n    # - - - - data truncated for brevity - - - -\n    HETATM C C1 APS  C   .  1   4.171  29.012   7.116  0.58  17.27  1 300  101\n    HETATM C C2 APS  C   .  1   4.949  27.758   6.793  0.58  16.95  1 300  102\n    HETATM O O3 APS  C   .  1   4.800  26.678   7.393  0.58  16.85  1 300  103\n    HETATM N N4 APS  C   .  1   5.930  27.841   5.869  0.58  16.43  1 300  104\n    # - - - - data truncated for brevity - - - -"]},"_atom_site.aniso_b[1][1]":{"_item_description.description":["              The [1][1] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[1][1]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][1]_esd","_atom_site.aniso_U[1][1]","_atom_site_anisotrop.U[1][1]","_atom_site.aniso_U[1][1]","_atom_site_anisotrop.B[1][1]","_atom_site_anisotrop.U[1][1]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[1][1]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[1][1]."],"_item.name":["_atom_site.aniso_B[1][1]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][1]","_atom_site.aniso_U[1][1]_esd","_atom_site_anisotrop.U[1][1]_esd","_atom_site.aniso_U[1][1]_esd","_atom_site_anisotrop.B[1][1]_esd","_atom_site_anisotrop.U[1][1]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[1][2]":{"_item_description.description":["              The [1][2] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[1][2]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][2]_esd","_atom_site.aniso_U[1][2]","_atom_site_anisotrop.U[1][2]","_atom_site.aniso_U[1][2]","_atom_site_anisotrop.B[1][2]","_atom_site_anisotrop.U[1][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[1][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[1][2]."],"_item.name":["_atom_site.aniso_B[1][2]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][2]","_atom_site.aniso_U[1][2]_esd","_atom_site_anisotrop.U[1][2]_esd","_atom_site.aniso_U[1][2]_esd","_atom_site_anisotrop.B[1][2]_esd","_atom_site_anisotrop.U[1][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[1][3]":{"_item_description.description":["              The [1][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[1][3]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][3]_esd","_atom_site.aniso_U[1][3]","_atom_site_anisotrop.U[1][3]","_atom_site.aniso_U[1][3]","_atom_site_anisotrop.B[1][3]","_atom_site_anisotrop.U[1][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[1][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[1][3]."],"_item.name":["_atom_site.aniso_B[1][3]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[1][3]","_atom_site.aniso_U[1][3]_esd","_atom_site_anisotrop.U[1][3]_esd","_atom_site.aniso_U[1][3]_esd","_atom_site_anisotrop.B[1][3]_esd","_atom_site_anisotrop.U[1][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[2][2]":{"_item_description.description":["              The [2][2] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[2][2]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[2][2]_esd","_atom_site.aniso_U[2][2]","_atom_site_anisotrop.U[2][2]","_atom_site.aniso_U[2][2]","_atom_site_anisotrop.B[2][2]","_atom_site_anisotrop.U[2][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[2][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[2][2]."],"_item.name":["_atom_site.aniso_B[2][2]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[2][2]","_atom_site.aniso_U[2][2]_esd","_atom_site_anisotrop.U[2][2]_esd","_atom_site.aniso_U[2][2]_esd","_atom_site_anisotrop.B[2][2]_esd","_atom_site_anisotrop.U[2][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[2][3]":{"_item_description.description":["              The [2][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[2][3]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[2][3]_esd","_atom_site.aniso_U[2][3]","_atom_site_anisotrop.U[2][3]","_atom_site.aniso_U[2][3]","_atom_site_anisotrop.B[2][3]","_atom_site_anisotrop.U[2][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[2][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[2][3]."],"_item.name":["_atom_site.aniso_B[2][3]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[2][3]","_atom_site.aniso_U[2][3]_esd","_atom_site_anisotrop.U[2][3]_esd","_atom_site.aniso_U[2][3]_esd","_atom_site_anisotrop.B[2][3]_esd","_atom_site_anisotrop.U[2][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[3][3]":{"_item_description.description":["              The [3][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.aniso_B[3][3]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[3][3]_esd","_atom_site.aniso_U[3][3]","_atom_site_anisotrop.U[3][3]","_atom_site.aniso_U[3][3]","_atom_site_anisotrop.B[3][3]","_atom_site_anisotrop.U[3][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_b[3][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_B[3][3]."],"_item.name":["_atom_site.aniso_B[3][3]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_B[3][3]","_atom_site.aniso_U[3][3]_esd","_atom_site_anisotrop.U[3][3]_esd","_atom_site.aniso_U[3][3]_esd","_atom_site_anisotrop.B[3][3]_esd","_atom_site_anisotrop.U[3][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.aniso_ratio":{"_item_description.description":["              Ratio of the maximum to minimum principal axes of\n               displacement (thermal) ellipsoids."],"_item.name":["_atom_site.aniso_ratio"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.ratio"],"_item_related.function_code":["alternate_exclusive"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"_atom_site.aniso_u[1][1]":{"_item_description.description":["              The [1][1] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site.aniso_U[1][1]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][1]_esd","_atom_site.aniso_B[1][1]","_atom_site_anisotrop.B[1][1]","_atom_site.aniso_B[1][1]","_atom_site_anisotrop.B[1][1]","_atom_site_anisotrop.U[1][1]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[1][1]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_U[1][1]."],"_item.name":["_atom_site.aniso_U[1][1]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][1]","_atom_site.aniso_B[1][1]_esd","_atom_site_anisotrop.B[1][1]_esd","_atom_site.aniso_B[1][1]_esd","_atom_site_anisotrop.B[1][1]_esd","_atom_site_anisotrop.U[1][1]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[1][2]":{"_item_description.description":["              The [1][2] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site.aniso_U[1][2]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][2]_esd","_atom_site.aniso_B[1][2]","_atom_site_anisotrop.B[1][2]","_atom_site.aniso_B[1][2]","_atom_site_anisotrop.B[1][2]","_atom_site_anisotrop.U[1][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[1][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_U[1][2]."],"_item.name":["_atom_site.aniso_U[1][2]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][2]","_atom_site.aniso_B[1][2]_esd","_atom_site_anisotrop.B[1][2]_esd","_atom_site.aniso_B[1][2]_esd","_atom_site_anisotrop.B[1][2]_esd","_atom_site_anisotrop.U[1][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[1][3]":{"_item_description.description":["              The [1][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site.aniso_U[1][3]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][3]_esd","_atom_site.aniso_B[1][3]","_atom_site_anisotrop.B[1][3]","_atom_site.aniso_B[1][3]","_atom_site_anisotrop.B[1][3]","_atom_site_anisotrop.U[1][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[1][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_U[1][3]."],"_item.name":["_atom_site.aniso_U[1][3]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[1][3]","_atom_site.aniso_B[1][3]_esd","_atom_site_anisotrop.B[1][3]_esd","_atom_site.aniso_B[1][3]_esd","_atom_site_anisotrop.B[1][3]_esd","_atom_site_anisotrop.U[1][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[2][2]":{"_item_description.description":["              The [2][2] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site.aniso_U[2][2]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[2][2]_esd","_atom_site.aniso_B[2][2]","_atom_site_anisotrop.B[2][2]","_atom_site.aniso_B[2][2]","_atom_site_anisotrop.B[2][2]","_atom_site_anisotrop.U[2][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[2][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_U[2][2]."],"_item.name":["_atom_site.aniso_U[2][2]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[2][2]","_atom_site.aniso_B[2][2]_esd","_atom_site_anisotrop.B[2][2]_esd","_atom_site.aniso_B[2][2]_esd","_atom_site_anisotrop.B[2][2]_esd","_atom_site_anisotrop.U[2][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[2][3]":{"_item_description.description":["              The [2][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site.aniso_U[2][3]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[2][3]_esd","_atom_site.aniso_B[2][3]","_atom_site_anisotrop.B[2][3]","_atom_site.aniso_B[2][3]","_atom_site_anisotrop.B[2][3]","_atom_site_anisotrop.U[2][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[2][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.aniso_U[2][3]."],"_item.name":["_atom_site.aniso_U[2][3]_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[2][3]","_atom_site.aniso_B[2][3]_esd","_atom_site_anisotrop.B[2][3]_esd","_atom_site.aniso_B[2][3]_esd","_atom_site_anisotrop.B[2][3]_esd","_atom_site_anisotrop.U[2][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[3][3]":{"_item_description.description":["              The [3][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site.aniso_U[3][3]"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.aniso_U[3][3]_esd","_atom_site.aniso_B[3][3]","_atom_site_anisotrop.B[3][3]","_atom_site.aniso_B[3][3]","_atom_site_anisotrop.B[3][3]","_atom_site_anisotrop.U[3][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.aniso_u[3][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of 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given."],"_item.name":["_atom_site.attached_hydrogens"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_attached_hydrogens"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["8","8","0"],"_item_range.minimum":["8","0","0"],"_item_type.code":["int"],"_item_examples.case":["2","1","4"],"_item_examples.detail":["water oxygen","hydroxyl oxygen","ammonium nitrogen"]},"_atom_site.auth_asym_id":{"_item_description.description":["              An alternative identifier for _atom_site.label_asym_id that\n               may be provided by an author in order to match the identification\n               used in the publication that describes the 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U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site.B_iso_or_equiv"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_B_iso_or_equiv"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site.B_iso_or_equiv_esd","_atom_site.U_iso_or_equiv"],"_item_related.function_code":["associated_esd","conversion_constant"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.b_iso_or_equiv_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.B_iso_or_equiv."],"_item.name":["_atom_site.B_iso_or_equiv_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.B_iso_or_equiv","_atom_site.U_iso_or_equiv_esd"],"_item_related.function_code":["associated_value","conversion_constant"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site.calc_attached_atom":{"_item_description.description":["              The _atom_site.id of the atom site to which the\n               'geometry-calculated' atom site is attached."],"_item.name":["_atom_site.calc_attached_atom"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_calc_attached_atom"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"]},"_atom_site.calc_flag":{"_item_description.description":["              A standard code to signal whether the site coordinates have been\n               determined from the intensities or calculated from the geometry\n               of surrounding sites, or have been assigned dummy values. The\n               abbreviation 'c' may be used in place of 'calc'."],"_item.name":["_atom_site.calc_flag"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_calc_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["d","calc","c","dum"],"_item_enumeration.detail":["determined from experimental measurements","calculated from molecular geometry","abbreviation for \"calc\"","dummy site with meaningless coordinates"]},"_atom_site.cartn_x":{"_item_description.description":["              The x atom-site coordinate in angstroms specified according to\n               a set of orthogonal Cartesian axes related to the cell axes as\n               specified by the description given in\n               _atom_sites.Cartn_transform_axes."],"_item.name":["_atom_site.Cartn_x"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_Cartn_x"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.Cartn_y","_atom_site.Cartn_z"],"_item_related.related_name":["_atom_site.Cartn_x_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_atom_site.cartn_x_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.Cartn_x."],"_item.name":["_atom_site.Cartn_x_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.Cartn_y_esd","_atom_site.Cartn_z_esd"],"_item_related.related_name":["_atom_site.Cartn_x"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_atom_site.cartn_y":{"_item_description.description":["              The y atom-site coordinate in angstroms specified according to\n               a set of orthogonal Cartesian axes related to the cell axes as\n               specified by the description given in\n               _atom_sites.Cartn_transform_axes."],"_item.name":["_atom_site.Cartn_y"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_Cartn_y"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.Cartn_x","_atom_site.Cartn_z"],"_item_related.related_name":["_atom_site.Cartn_y_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_atom_site.cartn_y_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.Cartn_y."],"_item.name":["_atom_site.Cartn_y_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.Cartn_x_esd","_atom_site.Cartn_z_esd"],"_item_related.related_name":["_atom_site.Cartn_y"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_atom_site.cartn_z":{"_item_description.description":["              The z atom-site coordinate in angstroms specified according to\n               a set of orthogonal Cartesian axes related to the cell axes as\n               specified by the description given in\n               _atom_sites.Cartn_transform_axes."],"_item.name":["_atom_site.Cartn_z"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_Cartn_z"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.Cartn_x","_atom_site.Cartn_y"],"_item_related.related_name":["_atom_site.Cartn_z_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_atom_site.cartn_z_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.Cartn_z."],"_item.name":["_atom_site.Cartn_z_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.Cartn_x_esd","_atom_site.Cartn_y_esd"],"_item_related.related_name":["_atom_site.Cartn_z"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_atom_site.chemical_conn_number":{"_item_description.description":["              This data item is a pointer to _chemical_conn_atom.number in the\n               CHEMICAL_CONN_ATOM category."],"_item.name":["_atom_site.chemical_conn_number"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_chemical_conn_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_atom_site.constraints":{"_item_description.description":["              A description of the constraints applied to parameters at this\n               site during refinement. See also _atom_site.refinement_flags\n               and _refine.ls_number_constraints."],"_item.name":["_atom_site.constraints"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_constraints"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["pop=1.0-pop(Zn3)"]},"_atom_site.details":{"_item_description.description":["              A description of special aspects of this site. See also\n               _atom_site.refinement_flags."],"_item.name":["_atom_site.details"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Ag/Si disordered"]},"_atom_site.disorder_assembly":{"_item_description.description":["              A code which identifies a cluster of atoms that show long-range\n               positional disorder but are locally ordered. Within each such\n               cluster of atoms, _atom_site.disorder_group is used to identify\n               the sites that are simultaneously occupied. This field is only\n               needed if there is more than one cluster of disordered atoms\n               showing independent local order.\n\n               *** This data item would not in general be used in a\n               macromolecular data block. ***"],"_item.name":["_atom_site.disorder_assembly"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_disorder_assembly"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"]},"_atom_site.disorder_group":{"_item_description.description":["              A code which identifies a group of positionally disordered atom\n               sites that are locally simultaneously occupied. Atoms that are\n               positionally disordered over two or more sites (e.g. the hydrogen\n               atoms of a methyl group that exists in two orientations) can\n               be assigned to two or more groups. Sites belonging to the same\n               group are simultaneously occupied, but those belonging to\n               different groups are not. A minus prefix (e.g. '-1') is used to\n               indicate sites disordered about a special position.\n\n               *** This data item would not in general be used in a\n               macromolecular data block. ***"],"_item.name":["_atom_site.disorder_group"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_disorder_group"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":[false],"_item_type.code":["code"]},"_atom_site.footnote_id":{"_item_description.description":["              The value of _atom_site.footnote_id must match an ID\n               specified by _atom_sites_footnote.id in the\n               ATOM_SITES_FOOTNOTE list."],"_item.name":["_atom_site.footnote_id"],"_item.mandatory_code":["no"]},"_atom_site.fract_x":{"_item_description.description":["              The x coordinate of the atom-site position specified as a\n               fraction of _cell.length_a."],"_item.name":["_atom_site.fract_x"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_fract_x"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.fract_y","_atom_site.fract_z"],"_item_related.related_name":["_atom_site.fract_x_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_atom_site.fract_x_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.fract_x."],"_item.name":["_atom_site.fract_x_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.fract_y_esd","_atom_site.fract_z_esd"],"_item_related.related_name":["_atom_site.fract_x"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_atom_site.fract_y":{"_item_description.description":["              The y coordinate of the atom-site position specified as a\n               fraction of _cell.length_b."],"_item.name":["_atom_site.fract_y"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_fract_y"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.fract_x","_atom_site.fract_z"],"_item_related.related_name":["_atom_site.fract_y_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_atom_site.fract_y_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.fract_y."],"_item.name":["_atom_site.fract_y_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.fract_x_esd","_atom_site.fract_z_esd"],"_item_related.related_name":["_atom_site.fract_y"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_atom_site.fract_z":{"_item_description.description":["              The z coordinate of the atom-site position specified as a\n               fraction of _cell.length_c."],"_item.name":["_atom_site.fract_z"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_fract_z"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_site.fract_x","_atom_site.fract_y"],"_item_related.related_name":["_atom_site.fract_z_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_atom_site.fract_z_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.fract_z."],"_item.name":["_atom_site.fract_z_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_atom_site.fract_x_esd","_atom_site.fract_y_esd"],"_item_related.related_name":["_atom_site.fract_z"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_atom_site.group_pdb":{"_item_description.description":["              The group of atoms to which the atom site belongs. This data\n               item is provided for compatibility with the original Protein\n               Data Bank format, and only for that purpose."],"_item.name":["_atom_site.group_PDB"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_enumeration.value":["ATOM","HETATM"]},"_atom_site.id":{"_item_description.description":["              The value of _atom_site.id must uniquely identify a record in the\n               ATOM_SITE list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier.\n\n               This data item was introduced to provide compatibility between\n               small-molecule and macromolecular CIFs. In a small-molecule\n               CIF, _atom_site_label is the identifier for the atom. In a\n               macromolecular CIF, the atom identifier is the aggregate of\n               _atom_site.label_alt_id, _atom_site.label_asym_id,\n               _atom_site.label_atom_id, _atom_site.label_comp_id and\n               _atom_site.label_seq_id. For the two types of files to be\n               compatible, a formal identifier for the category had to be\n               introduced that was independent of the different modes of\n               identifying the atoms. For compatibility with older CIFs,\n               _atom_site_label is aliased to _atom_site.id."],"_item.name":["_atom_site.id","_atom_site_anisotrop.id","_geom_angle.atom_site_id_1","_geom_angle.atom_site_id_2","_geom_angle.atom_site_id_3","_geom_bond.atom_site_id_1","_geom_bond.atom_site_id_2","_geom_contact.atom_site_id_1","_geom_contact.atom_site_id_2","_geom_hbond.atom_site_id_A","_geom_hbond.atom_site_id_D","_geom_hbond.atom_site_id_H","_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_3","_geom_torsion.atom_site_id_4"],"_item.category_id":["atom_site","atom_site_anisotrop","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_aliases.alias_name":["_atom_site_label"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_atom_site_anisotrop.id","_geom_angle.atom_site_id_1","_geom_angle.atom_site_id_2","_geom_angle.atom_site_id_3","_geom_bond.atom_site_id_1","_geom_bond.atom_site_id_2","_geom_contact.atom_site_id_1","_geom_contact.atom_site_id_2","_geom_hbond.atom_site_id_A","_geom_hbond.atom_site_id_D","_geom_hbond.atom_site_id_H","_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_3","_geom_torsion.atom_site_id_4"],"_item_linked.parent_name":["_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id","_atom_site.id"],"_item_type.code":["code"],"_item_examples.case":["5","C12","Ca3g28","Fe3+17","H*251","boron2a","C_a_phe_83_a_0","Zn_Zn_301_A_0"]},"_atom_site.label_alt_id":{"_item_description.description":["              A component of the identifier for this atom site.\n               For further details, see the definition of the ATOM_SITE_ALT\n               category.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_atom_site.label_alt_id"],"_item.mandatory_code":["yes"],"_item_sub_category.id":["mm_atom_site_label"]},"_atom_site.label_asym_id":{"_item_description.description":["              A component of the identifier for this atom site.\n               For further details, see the definition of the STRUCT_ASYM\n               category.\n\n               This data item is a pointer to _struct_asym.id in the\n               STRUCT_ASYM category."],"_item.name":["_atom_site.label_asym_id"],"_item.mandatory_code":["yes"],"_item_sub_category.id":["mm_atom_site_label"]},"_atom_site.label_atom_id":{"_item_description.description":["              A component of the identifier for this atom site.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_atom_site.label_atom_id"],"_item.mandatory_code":["yes"],"_item_sub_category.id":["mm_atom_site_label"]},"_atom_site.label_comp_id":{"_item_description.description":["              A component of the identifier for this atom site.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_atom_site.label_comp_id"],"_item.mandatory_code":["yes"],"_item_sub_category.id":["mm_atom_site_label"]},"_atom_site.label_entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_atom_site.label_entity_id"],"_item.mandatory_code":["yes"]},"_atom_site.label_seq_id":{"_item_description.description":["              This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_atom_site.label_seq_id"],"_item.mandatory_code":["yes"]},"_atom_site.occupancy":{"_item_description.description":["              The fraction of the atom type present at this site.\n               The sum of the occupancies of all the atom types at this site\n               may not significantly exceed 1.0 unless it is a dummy site."],"_item.name":["_atom_site.occupancy"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_occupancy"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1.0"],"_item_related.related_name":["_atom_site.occupancy_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_atom_site.occupancy_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.occupancy."],"_item.name":["_atom_site.occupancy_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.occupancy"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_atom_site.restraints":{"_item_description.description":["              A description of restraints applied to specific parameters at\n               this site during refinement. See also _atom_site.refinement_flags\n               and _refine.ls_number_restraints."],"_item.name":["_atom_site.restraints"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_restraints"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["restrained to planar ring"]},"_atom_site.symmetry_multiplicity":{"_item_description.description":["              The multiplicity of a site due to the space-group symmetry as is\n               given in International Tables for Crystallography Vol. A (2002)."],"_item.name":["_atom_site.symmetry_multiplicity"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_symmetry_multiplicity"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["192","192","1"],"_item_range.minimum":["192","1","1"],"_item_type.code":["int"]},"_atom_site.thermal_displace_type":{"_item_description.description":["              A standard code used to describe the type of atomic displacement\n               parameters used for the site."],"_item.name":["_atom_site.thermal_displace_type"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_thermal_displace_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["Uani","Uiso","Uovl","Umpe","Bani","Biso","Bovl"],"_item_enumeration.detail":["anisotropic Uij","isotropic U","overall U","multipole expansion U","anisotropic Bij","isotropic B","overall B"]},"_atom_site.type_symbol":{"_item_description.description":["              This data item is a pointer to _atom_type.symbol in the\n               ATOM_TYPE category."],"_item.name":["_atom_site.type_symbol"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_atom_site_type_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_atom_site.u_equiv_geom_mean":{"_item_description.description":["              Equivalent isotropic atomic displacement parameter, U~eq~,\n               in angstroms squared, calculated as the geometric mean of\n               the anisotropic atomic displacement parameters.\n\n               U~eq~ = (U~i~ U~j~ U~k~)^1/3^\n\n               U~n~ = the principal components of the orthogonalized U^ij^"],"_item.name":["_atom_site.U_equiv_geom_mean"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_U_equiv_geom_mean"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["10.0","10.0","0.0"],"_item_range.minimum":["10.0","0.0","0.0"],"_item_related.related_name":["_atom_site.U_equiv_geom_mean_esd","_atom_site.B_equiv_geom_mean"],"_item_related.function_code":["associated_esd","conversion_constant"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.u_equiv_geom_mean_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.U_equiv_geom_mean."],"_item.name":["_atom_site.U_equiv_geom_mean_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.U_equiv_geom_mean","_atom_site.B_equiv_geom_mean"],"_item_related.function_code":["associated_value","conversion_constant"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.u_iso_or_equiv":{"_item_description.description":["              Isotropic atomic displacement parameter, or equivalent isotropic\n               atomic  displacement parameter, U~eq~, calculated from\n               anisotropic atomic displacement  parameters.\n\n               U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)]\n\n               A  = the real space cell lengths\n               a* = the reciprocal space cell lengths\n\n               Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44,\n                    775-776."],"_item.name":["_atom_site.U_iso_or_equiv"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_U_iso_or_equiv"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["10.0","10.0","0.0"],"_item_range.minimum":["10.0","0.0","0.0"],"_item_related.related_name":["_atom_site.U_iso_or_equiv_esd","_atom_site.B_iso_or_equiv"],"_item_related.function_code":["associated_esd","conversion_constant"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site.u_iso_or_equiv_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site.U_iso_or_equiv."],"_item.name":["_atom_site.U_iso_or_equiv_esd"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site.U_iso_or_equiv","_atom_site.B_iso_or_equiv_esd"],"_item_related.function_code":["associated_value","conversion_constant"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site.wyckoff_symbol":{"_item_description.description":["              The Wyckoff symbol (letter) as listed in the space-group tables\n               of International Tables for Crystallography, Vol. A (2002)."],"_item.name":["_atom_site.Wyckoff_symbol"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_Wyckoff_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"atom_site_anisotrop":{"_category.description":["              Data items in the ATOM_SITE_ANISOTROP category record details\n               about anisotropic displacement parameters.\n               If the ATOM_SITE_ANISOTROP category is used for storing these\n               data, the corresponding ATOM_SITE data items are not used."],"_category.id":["atom_site_anisotrop"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_site_anisotrop.id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson &\n                Kim [Acta Cryst. (1985), B41, 255-262]."],"_category_examples.case":["\n    loop_\n    _atom_site_anisotrop.id\n    _atom_site_anisotrop.type_symbol\n    _atom_site_anisotrop.U[1][1]\n    _atom_site_anisotrop.U[1][2]\n    _atom_site_anisotrop.U[1][3]\n    _atom_site_anisotrop.U[2][2]\n    _atom_site_anisotrop.U[2][3]\n    _atom_site_anisotrop.U[3][3]\n     1  O   8642   4866   7299   -342   -258  -1427\n     2  C   5174   4871   6243  -1885  -2051  -1377\n     3  C   6202   5020   4395  -1130   -556   -632\n     4  O   4224   4700   5046   1105   -161    345\n     5  C   8684   4688   4171  -1850   -433   -292\n     6  O  11226   5255   3532   -341   2685   1328\n     7  C  10214   2428   5614  -2610  -1940    902\n     8  C   4590   3488   5827    751   -770    986\n     9  N   5014   4434   3447    -17  -1593    539\n    # ----   abbreviated  ----"]},"_atom_site_anisotrop.b[1][1]":{"_item_description.description":["              The [1][1] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[1][1]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[1][1]_esd","_atom_site.aniso_U[1][1]","_atom_site_anisotrop.U[1][1]","_atom_site.aniso_B[1][1]","_atom_site.aniso_U[1][1]","_atom_site_anisotrop.U[1][1]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[1][1]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[1][1]."],"_item.name":["_atom_site_anisotrop.B[1][1]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[1][1]","_atom_site.aniso_U[1][1]_esd","_atom_site_anisotrop.U[1][1]_esd","_atom_site.aniso_B[1][1]_esd","_atom_site.aniso_U[1][1]_esd","_atom_site_anisotrop.U[1][1]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[1][2]":{"_item_description.description":["              The [1][2] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[1][2]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[1][2]_esd","_atom_site.aniso_U[1][2]","_atom_site_anisotrop.U[1][2]","_atom_site.aniso_B[1][2]","_atom_site.aniso_U[1][2]","_atom_site_anisotrop.U[1][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[1][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[1][2]."],"_item.name":["_atom_site_anisotrop.B[1][2]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[1][2]","_atom_site.aniso_U[1][2]_esd","_atom_site_anisotrop.U[1][2]_esd","_atom_site.aniso_B[1][2]_esd","_atom_site.aniso_U[1][2]_esd","_atom_site_anisotrop.U[1][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[1][3]":{"_item_description.description":["              The [1][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[1][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[1][3]_esd","_atom_site.aniso_U[1][3]","_atom_site_anisotrop.U[1][3]","_atom_site.aniso_B[1][3]","_atom_site.aniso_U[1][3]","_atom_site_anisotrop.U[1][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[1][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[1][3]."],"_item.name":["_atom_site_anisotrop.B[1][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[1][3]","_atom_site.aniso_U[1][3]_esd","_atom_site_anisotrop.U[1][3]_esd","_atom_site.aniso_B[1][3]_esd","_atom_site.aniso_U[1][3]_esd","_atom_site_anisotrop.U[1][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[2][2]":{"_item_description.description":["              The [2][2] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[2][2]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[2][2]_esd","_atom_site.aniso_U[2][2]","_atom_site_anisotrop.U[2][2]","_atom_site.aniso_B[2][2]","_atom_site.aniso_U[2][2]","_atom_site_anisotrop.U[2][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[2][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[2][2]."],"_item.name":["_atom_site_anisotrop.B[2][2]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[2][2]","_atom_site.aniso_U[2][2]_esd","_atom_site_anisotrop.U[2][2]_esd","_atom_site.aniso_B[2][2]_esd","_atom_site.aniso_U[2][2]_esd","_atom_site_anisotrop.U[2][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[2][3]":{"_item_description.description":["              The [2][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[2][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[2][3]_esd","_atom_site.aniso_U[2][3]","_atom_site_anisotrop.U[2][3]","_atom_site.aniso_B[2][3]","_atom_site.aniso_U[2][3]","_atom_site_anisotrop.U[2][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[2][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[2][3]."],"_item.name":["_atom_site_anisotrop.B[2][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[2][3]","_atom_site.aniso_U[2][3]_esd","_atom_site_anisotrop.U[2][3]_esd","_atom_site.aniso_B[2][3]_esd","_atom_site.aniso_U[2][3]_esd","_atom_site_anisotrop.U[2][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[3][3]":{"_item_description.description":["              The [3][3] element of the anisotropic atomic displacement\n               matrix B, which appears in the structure-factor term as:\n\n               T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row.\n\n               The IUCr Commission on Nomenclature recommends against the use\n               of B for reporting atomic displacement parameters. U, being\n               directly proportional to B, is preferred."],"_item.name":["_atom_site_anisotrop.B[3][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_B_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.B[3][3]_esd","_atom_site.aniso_U[3][3]","_atom_site_anisotrop.U[3][3]","_atom_site.aniso_B[3][3]","_atom_site.aniso_U[3][3]","_atom_site_anisotrop.U[3][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.b[3][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.B[3][3]."],"_item.name":["_atom_site_anisotrop.B[3][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.B[3][3]","_atom_site.aniso_U[3][3]_esd","_atom_site_anisotrop.U[3][3]_esd","_atom_site.aniso_B[3][3]_esd","_atom_site.aniso_U[3][3]_esd","_atom_site_anisotrop.U[3][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["8pi2_angstroms_squared"]},"_atom_site_anisotrop.ratio":{"_item_description.description":["              Ratio of the maximum to minimum principal axes of\n               displacement (thermal) ellipsoids."],"_item.name":["_atom_site_anisotrop.ratio"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_ratio"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_related.related_name":["_atom_site.aniso_ratio"],"_item_related.function_code":["alternate_exclusive"],"_item_type.code":["float"]},"_atom_site_anisotrop.id":{"_item_description.description":["              This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_atom_site_anisotrop.id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_atom_site_aniso_label"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_atom_site_anisotrop.type_symbol":{"_item_description.description":["              This data item is a pointer to _atom_type.symbol in the\n               ATOM_TYPE category."],"_item.name":["_atom_site_anisotrop.type_symbol"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_atom_site_aniso_type_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_atom_site_anisotrop.u[1][1]":{"_item_description.description":["              The [1][1] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[1][1]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[1][1]_esd","_atom_site.aniso_B[1][1]","_atom_site_anisotrop.B[1][1]","_atom_site.aniso_B[1][1]","_atom_site.aniso_U[1][1]","_atom_site_anisotrop.B[1][1]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[1][1]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[1][1]."],"_item.name":["_atom_site_anisotrop.U[1][1]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[1][1]","_atom_site.aniso_B[1][1]_esd","_atom_site_anisotrop.B[1][1]_esd","_atom_site.aniso_B[1][1]_esd","_atom_site.aniso_U[1][1]_esd","_atom_site_anisotrop.B[1][1]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[1][2]":{"_item_description.description":["              The [1][2] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[1][2]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[1][2]_esd","_atom_site.aniso_B[1][2]","_atom_site_anisotrop.B[1][2]","_atom_site.aniso_B[1][2]","_atom_site.aniso_U[1][2]","_atom_site_anisotrop.B[1][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[1][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[1][2]."],"_item.name":["_atom_site_anisotrop.U[1][2]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[1][2]","_atom_site.aniso_B[1][2]_esd","_atom_site_anisotrop.B[1][2]_esd","_atom_site.aniso_B[1][2]_esd","_atom_site.aniso_U[1][2]_esd","_atom_site_anisotrop.B[1][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[1][3]":{"_item_description.description":["              The [1][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[1][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[1][3]_esd","_atom_site.aniso_B[1][3]","_atom_site_anisotrop.B[1][3]","_atom_site.aniso_B[1][3]","_atom_site.aniso_U[1][3]","_atom_site_anisotrop.B[1][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[1][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[1][3]."],"_item.name":["_atom_site_anisotrop.U[1][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[1][3]","_atom_site.aniso_B[1][3]_esd","_atom_site_anisotrop.B[1][3]_esd","_atom_site.aniso_B[1][3]_esd","_atom_site.aniso_U[1][3]_esd","_atom_site_anisotrop.B[1][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[2][2]":{"_item_description.description":["              The [2][2] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[2][2]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[2][2]_esd","_atom_site.aniso_B[2][2]","_atom_site_anisotrop.B[2][2]","_atom_site.aniso_B[2][2]","_atom_site.aniso_U[2][2]","_atom_site_anisotrop.B[2][2]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[2][2]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[2][2]."],"_item.name":["_atom_site_anisotrop.U[2][2]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[2][2]","_atom_site.aniso_B[2][2]_esd","_atom_site_anisotrop.B[2][2]_esd","_atom_site.aniso_B[2][2]_esd","_atom_site.aniso_U[2][2]_esd","_atom_site_anisotrop.B[2][2]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[2][3]":{"_item_description.description":["              The [2][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[2][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[2][3]_esd","_atom_site.aniso_B[2][3]","_atom_site_anisotrop.B[2][3]","_atom_site.aniso_B[2][3]","_atom_site.aniso_U[2][3]","_atom_site_anisotrop.B[2][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[2][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[2][3]."],"_item.name":["_atom_site_anisotrop.U[2][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[2][3]","_atom_site.aniso_B[2][3]_esd","_atom_site_anisotrop.B[2][3]_esd","_atom_site.aniso_B[2][3]_esd","_atom_site.aniso_U[2][3]_esd","_atom_site_anisotrop.B[2][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[3][3]":{"_item_description.description":["              The [3][3] element of the standard anisotropic atomic\n               displacement matrix U, which appears in the structure-factor\n               term as:\n\n               T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]}\n\n               h  = the Miller indices\n               a* = the reciprocal space cell lengths\n\n               These matrix elements may appear with atomic coordinates\n               in the ATOM_SITE category, or they may appear in the separate\n               ATOM_SITE_ANISOTROP category, but they may not appear in both\n               places. Similarly, anisotropic displacements may appear as\n               either B's or U's, but not as both.\n\n               The unique elements of the real symmetric matrix are\n               entered by row."],"_item.name":["_atom_site_anisotrop.U[3][3]"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_site_aniso_U_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_atom_site_anisotrop.U[3][3]_esd","_atom_site.aniso_B[3][3]","_atom_site_anisotrop.B[3][3]","_atom_site.aniso_B[3][3]","_atom_site.aniso_U[3][3]","_atom_site_anisotrop.B[3][3]"],"_item_related.function_code":["associated_esd","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_squared"]},"_atom_site_anisotrop.u[3][3]_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _atom_site_anisotrop.U[3][3]."],"_item.name":["_atom_site_anisotrop.U[3][3]_esd"],"_item.category_id":["atom_site_anisotrop"],"_item.mandatory_code":["no"],"_item_related.related_name":["_atom_site_anisotrop.U[3][3]","_atom_site.aniso_B[3][3]_esd","_atom_site_anisotrop.B[3][3]_esd","_atom_site.aniso_B[3][3]_esd","_atom_site.aniso_U[3][3]_esd","_atom_site_anisotrop.B[3][3]_esd"],"_item_related.function_code":["associated_value","conversion_constant","conversion_constant","alternate_exclusive","alternate_exclusive","alternate_exclusive"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"atom_sites":{"_category.description":["              Data items in the ATOM_SITES category record details about\n               the crystallographic cell and cell transformations, which are\n               common to all atom sites."],"_category.id":["atom_sites"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_sites.entry_id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _atom_sites.entry_id                   '5HVP'\n    _atom_sites.Cartn_transform_axes\n                         'c along z, astar along x, b along y'\n    _atom_sites.Cartn_transf_matrix[1][1]  58.39\n    _atom_sites.Cartn_transf_matrix[1][2]   0.00\n    _atom_sites.Cartn_transf_matrix[1][3]   0.00\n    _atom_sites.Cartn_transf_matrix[2][1]   0.00\n    _atom_sites.Cartn_transf_matrix[2][2]  86.70\n    _atom_sites.Cartn_transf_matrix[2][3]   0.00\n    _atom_sites.Cartn_transf_matrix[3][1]   0.00\n    _atom_sites.Cartn_transf_matrix[3][2]   0.00\n    _atom_sites.Cartn_transf_matrix[3][3]  46.27\n    _atom_sites.Cartn_transf_vector[1]      0.00\n    _atom_sites.Cartn_transf_vector[2]      0.00\n    _atom_sites.Cartn_transf_vector[3]      0.00"]},"_atom_sites.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_atom_sites.entry_id"],"_item.mandatory_code":["yes"]},"_atom_sites.cartn_transf_matrix[1][1]":{"_item_description.description":["              The [1][1] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[1][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[1][2]":{"_item_description.description":["              The [1][2] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[1][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[1][3]":{"_item_description.description":["              The [1][3] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[1][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[2][1]":{"_item_description.description":["              The [2][1] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[2][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_21"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[2][2]":{"_item_description.description":["              The [2][2] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[2][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[2][3]":{"_item_description.description":["              The [2][3] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[2][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[3][1]":{"_item_description.description":["              The [3][1] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[3][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_31"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[3][2]":{"_item_description.description":["              The [3][2] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[3][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_32"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_matrix[3][3]":{"_item_description.description":["              The [3][3] element of the 3x3 matrix used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.Cartn_transf_vector[].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_matrix[3][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_matrix_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_vector[1]":{"_item_description.description":["              The [1] element of the three-element vector used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The rotation matrix is defined in\n               _atom_sites.Cartn_transf_matrix[][].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_vector[1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_vector_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_vector[2]":{"_item_description.description":["              The [2] element of the three-element vector used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The rotation matrix is defined in\n               _atom_sites.Cartn_transf_matrix[][].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_vector[2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_vector_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.cartn_transf_vector[3]":{"_item_description.description":["              The [3] element of the three-element vector used to transform\n               fractional coordinates in the ATOM_SITE category to Cartesian\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The rotation matrix is defined in\n               _atom_sites.Cartn_transf_matrix[][].\n\n               |x'|              |11 12 13| |x|               |1|\n               |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2|\n               |z'|              |31 32 33| |z|               |3|"],"_item.name":["_atom_sites.Cartn_transf_vector[3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_tran_vector_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.cartn_transform_axes":{"_item_description.description":["              A description of the relative alignment of the crystal cell\n               axes to the Cartesian orthogonal axes as applied in the\n               transformation matrix _atom_sites.Cartn_transf_matrix[][]."],"_item.name":["_atom_sites.Cartn_transform_axes"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_Cartn_transform_axes"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["a parallel to x; b in the plane of y and z"]},"_atom_sites.fract_transf_matrix[1][1]":{"_item_description.description":["              The [1][1] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[1][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[1][2]":{"_item_description.description":["              The [1][2] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[1][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[1][3]":{"_item_description.description":["              The [1][3] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[1][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[2][1]":{"_item_description.description":["              The [2][1] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[2][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_21"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[2][2]":{"_item_description.description":["              The [2][2] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[2][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[2][3]":{"_item_description.description":["              The [2][3] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[2][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[3][1]":{"_item_description.description":["              The [3][1] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[3][1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_31"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[3][2]":{"_item_description.description":["              The [3][2] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[3][2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_32"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_matrix[3][3]":{"_item_description.description":["              The [3][3] element of the 3x3 matrix used to transform Cartesian\n               coordinates in the ATOM_SITE category to fractional coordinates\n               in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x1 translation is defined in\n               _atom_sites.fract_transf_vector[].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_matrix[3][3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_matrix_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_atom_sites.fract_transf_vector[1]":{"_item_description.description":["              The [1] element of the three-element vector used to transform\n               Cartesian coordinates in the ATOM_SITE category to fractional\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x3 rotation is defined in\n               _atom_sites.fract_transf_matrix[][].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_vector[1]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_vector_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.fract_transf_vector[2]":{"_item_description.description":["              The [2] element of the three-element vector used to transform\n               Cartesian coordinates in the ATOM_SITE category to fractional\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x3 rotation is defined in\n               _atom_sites.fract_transf_matrix[][].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_vector[2]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_vector_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.fract_transf_vector[3]":{"_item_description.description":["              The [3] element of the three-element vector used to transform\n               Cartesian coordinates in the ATOM_SITE category to fractional\n               coordinates in the same category. The axial alignments of this\n               transformation are described in _atom_sites.Cartn_transform_axes.\n               The 3x3 rotation is defined in\n               _atom_sites.fract_transf_matrix[][].\n\n               |x'|               |11 12 13| |x|              |1|\n               |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2|\n               |z'|               |31 32 33| |z|              |3|"],"_item.name":["_atom_sites.fract_transf_vector[3]"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_fract_tran_vector_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_atom_sites.solution_primary":{"_item_description.description":["              This code identifies the method used to locate the initial\n               atom sites.\n\n               *** This data item would not in general be used in a\n               macromolecular data block. ***"],"_item.name":["_atom_sites.solution_primary"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_solution_primary"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["difmap","vecmap","heavy","direct","geom","disper","isomor"],"_item_enumeration.detail":["difference Fourier map","real-space vector search","heavy-atom method","structure-invariant direct methods","inferred from neighbouring sites","anomalous-dispersion techniques","isomorphous structure methods"]},"_atom_sites.solution_secondary":{"_item_description.description":["             This code identifies the method used to locate the\n              non-hydrogen-atom sites not found by\n              _atom_sites.solution_primary.\n\n               *** This data item would not in general be used in a\n               macromolecular data block. ***"],"_item.name":["_atom_sites.solution_secondary"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_solution_secondary"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["difmap","vecmap","heavy","direct","geom","disper","isomor"],"_item_enumeration.detail":["difference Fourier map","real-space vector search","heavy-atom method","structure-invariant direct methods","inferred from neighbouring sites","anomalous-dispersion techniques","isomorphous structure methods"]},"_atom_sites.solution_hydrogens":{"_item_description.description":["              This code identifies the method used to locate the\n               hydrogen atoms.\n\n               *** This data item would not in general be used in a\n               macromolecular data block. ***"],"_item.name":["_atom_sites.solution_hydrogens"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_sites_solution_hydrogens"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["difmap","vecmap","heavy","direct","geom","disper","isomor"],"_item_enumeration.detail":["difference Fourier map","real-space vector search","heavy-atom method","structure-invariant direct methods","inferred from neighbouring sites","anomalous-dispersion techniques","isomorphous structure methods"]},"atom_sites_alt":{"_category.description":["              Data items in the ATOM_SITES_ALT category record details\n               about the structural ensembles that should be generated from\n               atom sites or groups of atom sites that are modelled in\n               alternative conformations in this data block."],"_category.id":["atom_sites_alt"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_sites_alt.id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _atom_sites_alt.id\n    _atom_sites_alt.details\n     .\n    ; Atom sites with the alternative ID set to null are not\n      modeled in alternative conformations\n    ;\n     1\n    ; Atom sites with the alternative ID set to 1 have been\n      modeled in alternative conformations with respect to atom\n      sites marked with alternative ID 2. The conformations of\n      amino-acid side chains and solvent atoms with alternative\n      ID set to 1 correlate with the conformation of the\n      inhibitor marked with alternative ID 1. They have been\n      given an occupancy of 0.58 to match the occupancy assigned\n      to the inhibitor.\n    ;\n     2\n    ; Atom sites with the alternative ID set to 2 have been\n      modeled in alternative conformations with respect to atom\n      sites marked with alternative ID 1. The conformations of\n      amino-acid side chains and solvent atoms with alternative\n      ID set to 2 correlate with the conformation of the\n      inhibitor marked with alternative ID 2. They have been\n      given an occupancy of 0.42 to match the occupancy assigned\n      to the inhibitor.\n    ;\n     3\n    ; Atom sites with the alternative ID set to 3 have been\n      modeled in alternative conformations with respect to\n      atoms marked with alternative ID 4. The conformations of\n      amino-acid side chains and solvent atoms with alternative\n      ID set to 3 do not correlate with the conformation of the\n      inhibitor. These atom sites have arbitrarily been given\n      an occupancy of 0.50.\n    ;\n     4\n    ; Atom sites with the alternative ID set to 4 have been\n      modeled in alternative conformations with respect to\n      atoms marked with alternative ID 3. The conformations of\n      amino-acid side chains and solvent atoms with alternative\n      ID set to 4 do not correlate with the conformation of the\n      inhibitor. These atom sites have arbitrarily been given\n      an occupancy of 0.50.\n    ;"]},"_atom_sites_alt.details":{"_item_description.description":["              A description of special aspects of the modelling of atoms in\n               alternative conformations."],"_item.name":["_atom_sites_alt.details"],"_item.category_id":["atom_sites_alt"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_atom_sites_alt.id":{"_item_description.description":["              The value of _atom_sites_alt.id must uniquely identify\n               a record in the ATOM_SITES_ALT list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_atom_sites_alt.id","_atom_site.label_alt_id","_atom_sites_alt_gen.alt_id","_geom_angle.atom_site_label_alt_id_1","_geom_angle.atom_site_label_alt_id_2","_geom_angle.atom_site_label_alt_id_3","_geom_bond.atom_site_label_alt_id_1","_geom_bond.atom_site_label_alt_id_2","_geom_contact.atom_site_label_alt_id_1","_geom_contact.atom_site_label_alt_id_2","_geom_hbond.atom_site_label_alt_id_A","_geom_hbond.atom_site_label_alt_id_D","_geom_hbond.atom_site_label_alt_id_H","_geom_torsion.atom_site_label_alt_id_1","_geom_torsion.atom_site_label_alt_id_2","_geom_torsion.atom_site_label_alt_id_3","_geom_torsion.atom_site_label_alt_id_4","_struct_conn.ptnr1_label_alt_id","_struct_conn.ptnr2_label_alt_id","_struct_mon_nucl.label_alt_id","_struct_mon_prot.label_alt_id","_struct_mon_prot_cis.label_alt_id","_struct_ncs_dom_lim.beg_label_alt_id","_struct_ncs_dom_lim.end_label_alt_id","_struct_site_gen.label_alt_id"],"_item.category_id":["atom_sites_alt","atom_site","atom_sites_alt_gen","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_conn","struct_conn","struct_mon_nucl","struct_mon_prot","struct_mon_prot_cis","struct_ncs_dom_lim","struct_ncs_dom_lim","struct_site_gen"],"_item.mandatory_code":["yes","no","yes","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_atom_site.label_alt_id","_atom_sites_alt_gen.alt_id","_geom_angle.atom_site_label_alt_id_1","_geom_angle.atom_site_label_alt_id_2","_geom_angle.atom_site_label_alt_id_3","_geom_bond.atom_site_label_alt_id_1","_geom_bond.atom_site_label_alt_id_2","_geom_contact.atom_site_label_alt_id_1","_geom_contact.atom_site_label_alt_id_2","_geom_hbond.atom_site_label_alt_id_A","_geom_hbond.atom_site_label_alt_id_D","_geom_hbond.atom_site_label_alt_id_H","_geom_torsion.atom_site_label_alt_id_1","_geom_torsion.atom_site_label_alt_id_2","_geom_torsion.atom_site_label_alt_id_3","_geom_torsion.atom_site_label_alt_id_4","_struct_conn.ptnr1_label_alt_id","_struct_conn.ptnr2_label_alt_id","_struct_mon_nucl.label_alt_id","_struct_mon_prot.label_alt_id","_struct_mon_prot_cis.label_alt_id","_struct_ncs_dom_lim.beg_label_alt_id","_struct_ncs_dom_lim.end_label_alt_id","_struct_site_gen.label_alt_id"],"_item_linked.parent_name":["_atom_sites_alt.id","_atom_sites_alt.id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id","_atom_site.label_alt_id"],"_item_type.code":["code"],"_item_examples.case":["orientation 1","molecule abc"]},"atom_sites_alt_ens":{"_category.description":["              Data items in the ATOM_SITES_ALT_ENS category record details\n               about the ensemble structure generated from atoms with various\n               alternative conformation IDs."],"_category.id":["atom_sites_alt_ens"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_sites_alt_ens.id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _atom_sites_alt_ens.id\n    _atom_sites_alt_ens.details\n     'Ensemble 1-A'\n    ; The inhibitor binds to the enzyme in two, roughly twofold\n      symmetric alternative conformations.\n\n      This conformational ensemble includes the more populated\n      conformation of the inhibitor (ID=1) and the amino-acid\n      side chains and solvent structure that correlate with this\n      inhibitor conformation.\n\n      Also included are one set (ID=3) of side chains with\n      alternative conformations when the conformations are not\n      correlated with the inhibitor conformation.\n    ;\n     'Ensemble 1-B'\n    ; The inhibitor binds to the enzyme in two, roughly twofold\n      symmetric alternative conformations.\n\n      This conformational ensemble includes the more populated\n      conformation of the inhibitor (ID=1) and the amino-acid\n      side chains and solvent structure that correlate with\n      this inhibitor conformation.\n\n      Also included are one set (ID=4) of side chains with\n      alternative conformations when the conformations are not\n      correlated with the inhibitor conformation.\n    ;\n     'Ensemble 2-A'\n    ; The inhibitor binds to the enzyme in two, roughly twofold\n      symmetric alternative conformations.\n\n      This conformational ensemble includes the less populated\n      conformation of the inhibitor (ID=2) and the amino-acid\n      side chains and solvent structure that correlate with this\n      inhibitor conformation.\n\n      Also included are one set (ID=3) of side chains with\n      alternative conformations when the conformations are not\n      correlated with the inhibitor conformation.\n    ;\n     'Ensemble 2-B'\n    ; The inhibitor binds to the enzyme in two, roughly twofold\n      symmetric alternative conformations.\n\n      This conformational ensemble includes the less populated\n      conformation of the inhibitor (ID=2) and the amino-acid\n      side chains and solvent structure that correlate with this\n      inhibitor conformation.\n\n      Also included are one set (ID=4) of side chains with\n      alternative conformations when the conformations are not\n      correlated with the inhibitor conformation.\n    ;"]},"_atom_sites_alt_ens.details":{"_item_description.description":["              A description of special aspects of the ensemble structure\n               generated from atoms with various alternative IDs."],"_item.name":["_atom_sites_alt_ens.details"],"_item.category_id":["atom_sites_alt_ens"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_atom_sites_alt_ens.id":{"_item_description.description":["              The value of _atom_sites_alt_ens.id must uniquely identify a\n               record in the ATOM_SITES_ALT_ENS list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_atom_sites_alt_ens.id","_atom_sites_alt_gen.ens_id"],"_item.category_id":["atom_sites_alt_ens","atom_sites_alt_gen"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_atom_sites_alt_gen.ens_id"],"_item_linked.parent_name":["_atom_sites_alt_ens.id"],"_item_type.code":["code"]},"atom_sites_alt_gen":{"_category.description":["              Data items in the ATOM_SITES_ALT_GEN category record details\n               about the interpretation of multiple conformations in the\n               structure."],"_category.id":["atom_sites_alt_gen"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_sites_alt_gen.ens_id","_atom_sites_alt_gen.alt_id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _atom_sites_alt_gen.ens_id\n    _atom_sites_alt_gen.alt_id\n     'Ensemble 1-A'  .\n     'Ensemble 1-A'  1\n     'Ensemble 1-A'  3\n     'Ensemble 1-B'  .\n     'Ensemble 1-B'  1\n     'Ensemble 1-B'  4\n     'Ensemble 2-A'  .\n     'Ensemble 2-A'  2\n     'Ensemble 2-A'  3\n     'Ensemble 2-B'  .\n     'Ensemble 2-B'  2\n     'Ensemble 2-B'  4"]},"_atom_sites_alt_gen.alt_id":{"_item_description.description":["              This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_atom_sites_alt_gen.alt_id"],"_item.mandatory_code":["yes"]},"_atom_sites_alt_gen.ens_id":{"_item_description.description":["              This data item is a pointer to _atom_sites_alt_ens.id in the\n               ATOM_SITES_ALT_ENS category."],"_item.name":["_atom_sites_alt_gen.ens_id"],"_item.mandatory_code":["yes"]},"atom_sites_footnote":{"_category.description":["              Data items in the ATOM_SITES_FOOTNOTE category record detailed\n               comments about an atom site or a group of atom sites."],"_category.id":["atom_sites_footnote"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_sites_footnote.id"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _atom_sites_footnote.id\n    _atom_sites_footnote.text\n      1\n    ; The inhibitor binds to the enzyme in two alternative\n      orientations. The two orientations have been assigned\n      alternative IDs *1* and *2*.\n    ;\n      2\n    ; Side chains of these residues adopt alternative\n      orientations that correlate with the alternative\n      orientations of the inhibitor.\n      Side chains with alternative ID *1* and occupancy 0.58\n      correlate with inhibitor orientation *1*.\n      Side chains with alternative ID *2* and occupancy 0.42\n      correlate with inhibitor orientation *2*.\n    ;\n      3\n    ; The positions of these water molecules correlate with\n      the alternative orientations of the inhibitor.\n      Water molecules with alternative ID *1* and occupancy 0.58\n      correlate with inhibitor orientation *1*.\n      Water molecules with alternative ID *2* and occupancy 0.42\n      correlate with inhibitor orientation *2*.\n    ;\n      4\n    ; Side chains of these residues adopt alternative\n      orientations that do not correlate with the alternative\n      orientation of the inhibitor.\n    ;\n      5\n    ; The positions of these water molecules correlate with\n      alternative orientations of amino-acid side chains that\n      do not correlate with alternative orientations of the\n      inhibitor.\n    ;"]},"_atom_sites_footnote.id":{"_item_description.description":["              A code that identifies the footnote."],"_item.name":["_atom_sites_footnote.id","_atom_site.footnote_id"],"_item.category_id":["atom_sites_footnote","atom_site"],"_item.mandatory_code":["yes","no"],"_item_linked.child_name":["_atom_site.footnote_id"],"_item_linked.parent_name":["_atom_sites_footnote.id"],"_item_type.code":["code"],"_item_examples.case":["a","b","1","2"]},"_atom_sites_footnote.text":{"_item_description.description":["              The text of the footnote. Footnotes are used to describe\n               an atom site or a group of atom sites in the ATOM_SITE list.\n\n               For example, footnotes may be used to indicate atoms for which\n               the electron density is very weak, or atoms for which static\n               disorder has been modelled."],"_item.name":["_atom_sites_footnote.text"],"_item.category_id":["atom_sites_footnote"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"atom_type":{"_category.description":["              Data items in the ATOM_TYPE category record details about the\n               properties of the atoms that occupy the atom sites, such as the\n               atomic scattering factors."],"_category.id":["atom_type"],"_category.mandatory_code":["no"],"_category_key.name":["_atom_type.symbol"],"_category_group.id":["inclusive_group","atom_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    loop_\n    _atom_type.symbol\n    _atom_type.oxidation_number\n    _atom_type.scat_Cromer_Mann_a1\n    _atom_type.scat_Cromer_Mann_a2\n    _atom_type.scat_Cromer_Mann_a3\n    _atom_type.scat_Cromer_Mann_a4\n    _atom_type.scat_Cromer_Mann_b1\n    _atom_type.scat_Cromer_Mann_b2\n    _atom_type.scat_Cromer_Mann_b3\n    _atom_type.scat_Cromer_Mann_b4\n    _atom_type.scat_Cromer_Mann_c\n      C   0   2.31000  20.8439    1.02000   10.2075\n              1.58860   0.568700  0.865000  51.6512      0.21560\n      N   0  12.2126    0.005700  3.13220    9.89330\n              2.01250  28.9975    1.16630    0.582600  -11.529\n      O   0   3.04850  13.2771    2.28680    5.70110\n              1.54630   0.323900  0.867000  32.9089      0.250800\n      S   0   6.90530   1.46790   5.20340   22.2151\n              1.43790   0.253600  1.58630   56.1720      0.866900\n      CL -1  18.2915    0.006600  7.20840    1.17170\n              6.53370  19.5424    2.33860   60.4486    -16.378","\n    loop_\n    _atom_type.symbol\n    _atom_type.oxidation_number\n    _atom_type.number_in_cell\n    _atom_type.scat_dispersion_real\n    _atom_type.scat_dispersion_imag\n    _atom_type.scat_source\n     C  0  72  .017  .009  International_Tables_Vol_IV_Table_2.2B\n     H  0  100  0     0    International_Tables_Vol_IV_Table_2.2B\n     O  0  12  .047  .032  International_Tables_Vol_IV_Table_2.2B\n     N  0  4   .029  .018  International_Tables_Vol_IV_Table_2.2B"]},"_atom_type.analytical_mass_percent":{"_item_description.description":["              Mass percentage of this atom type derived from chemical analysis."],"_item.name":["_atom_type.analytical_mass_percent"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_analytical_mass_%"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_atom_type.description":{"_item_description.description":["              A description of the atom(s) designated by this atom type. In\n               most cases, this is the element name and oxidation state of\n               a single atom species. For disordered or nonstoichiometric\n               structures it will describe a combination of atom species."],"_item.name":["_atom_type.description"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["deuterium","0.34Fe+0.66Ni"]},"_atom_type.number_in_cell":{"_item_description.description":["              Total number of atoms of this atom type in the unit cell."],"_item.name":["_atom_type.number_in_cell"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_number_in_cell"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_atom_type.oxidation_number":{"_item_description.description":["              Formal oxidation state of this atom type in the structure."],"_item.name":["_atom_type.oxidation_number"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_oxidation_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["0"],"_item_range.maximum":["8","8","-8"],"_item_range.minimum":["8","-8","-8"],"_item_type.code":["int"]},"_atom_type.radius_bond":{"_item_description.description":["              The effective intramolecular bonding radius in angstroms\n               of this atom type."],"_item.name":["_atom_type.radius_bond"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_radius_bond"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["5.0","5.0","0.0"],"_item_range.minimum":["5.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_atom_type.radius_contact":{"_item_description.description":["              The effective intermolecular bonding radius in angstroms\n               of this atom type."],"_item.name":["_atom_type.radius_contact"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_radius_contact"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["5.0","5.0","0.0"],"_item_range.minimum":["5.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_atom_type.scat_cromer_mann_a1":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient a1 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_a1"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_a1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_a2":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient a2 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_a2"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_a2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_a3":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient a3 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_a3"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_a3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_a4":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient a4 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_a4"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_a4"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_b1":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient b1 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_b1"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_b1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_b2":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient b2 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_b2"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_b2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_b3":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient b3 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_b3"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_b3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b4","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_b4":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient b4 used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_b4"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_b4"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_c"],"_item_type.code":["float"]},"_atom_type.scat_cromer_mann_c":{"_item_description.description":["              The Cromer-Mann scattering-factor coefficient c used to\n               calculate the scattering factors for this atom type.\n\n               Ref: International Tables for X-ray Crystallography (1974).\n                   Vol. IV, Table 2.2B\n                or: International Tables for Crystallography  (2004). Vol. C,\n                    Tables 6.1.1.4 and 6.1.1.5."],"_item.name":["_atom_type.scat_Cromer_Mann_c"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_Cromer_Mann_c"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_Cromer_Mann_a1","_atom_type.scat_Cromer_Mann_a2","_atom_type.scat_Cromer_Mann_a3","_atom_type.scat_Cromer_Mann_a4","_atom_type.scat_Cromer_Mann_b1","_atom_type.scat_Cromer_Mann_b2","_atom_type.scat_Cromer_Mann_b3","_atom_type.scat_Cromer_Mann_b4"],"_item_type.code":["float"]},"_atom_type.scat_dispersion_imag":{"_item_description.description":["              The imaginary component of the anomalous-dispersion\n               scattering factor, f'', in electrons for this atom type and\n               the radiation identified by _diffrn_radiation_wavelength.id."],"_item.name":["_atom_type.scat_dispersion_imag"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_dispersion_imag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_dispersion_real"],"_item_type.code":["float"]},"_atom_type.scat_dispersion_real":{"_item_description.description":["              The real component of the anomalous-dispersion\n               scattering factor, f', in electrons for this atom type and\n               the radiation identified by _diffrn_radiation_wavelength.id."],"_item.name":["_atom_type.scat_dispersion_real"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_dispersion_real"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_atom_type.scat_dispersion_imag"],"_item_type.code":["float"]},"_atom_type.scat_length_neutron":{"_item_description.description":["              The bound coherent scattering length in femtometres for the\n               atom type at the isotopic composition used for the diffraction\n               experiment."],"_item.name":["_atom_type.scat_length_neutron"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_length_neutron"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_units.code":["femtometres"]},"_atom_type.scat_source":{"_item_description.description":["              Reference to the source of the scattering factors or scattering\n               lengths used for this atom type."],"_item.name":["_atom_type.scat_source"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_source"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["International Tables Vol. IV Table 2.4.6B"]},"_atom_type.scat_versus_stol_list":{"_item_description.description":["              A table of scattering factors as a function of sin theta over\n               lambda. This table should be well commented to indicate the\n               items present. Regularly formatted lists are strongly\n               recommended."],"_item.name":["_atom_type.scat_versus_stol_list"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_atom_type_scat_versus_stol_list"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_atom_type.symbol":{"_item_description.description":["              The code used to identify the atom species (singular or plural)\n               representing this atom type. Normally this code is the element\n               symbol. The code may be composed of any character except\n               an underscore with the additional proviso that digits designate\n               an oxidation state and must be followed by a + or - character."],"_item.name":["_atom_type.symbol","_atom_site.type_symbol","_atom_site_anisotrop.type_symbol","_chemical_conn_atom.type_symbol","_chem_comp_atom.type_symbol","_phasing_MIR_der_site.atom_type_symbol"],"_item.category_id":["atom_type","atom_site","atom_site_anisotrop","chemical_conn_atom","chem_comp_atom","phasing_MIR_der_site"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes"],"_item_aliases.alias_name":["_atom_type_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_atom_site.type_symbol","_atom_site_anisotrop.type_symbol","_chemical_conn_atom.type_symbol","_chem_comp_atom.type_symbol","_phasing_MIR_der_site.atom_type_symbol"],"_item_linked.parent_name":["_atom_type.symbol","_atom_type.symbol","_atom_type.symbol","_atom_type.symbol","_atom_type.symbol"],"_item_type.code":["code"],"_item_examples.case":["C","Cu2+","H(SDS)","dummy","FeNi"]},"audit":{"_category.description":["              Data items in the AUDIT category record details about the\n               creation and subsequent updating of the data block.\n\n               Note that these items apply only to the creation and updating of\n               the data block, and should not be confused with the data items\n               in the JOURNAL category that record different stages in the\n               publication of the material in the data block."],"_category.id":["audit"],"_category.mandatory_code":["no"],"_category_key.name":["_audit.revision_id"],"_category_group.id":["inclusive_group","audit_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _audit.revision_id                   1\n    _audit.creation_date                '1992-12-08'\n\n    _audit.creation_method\n    ; Created by hand from PDB entry 5HVP, from the J. Biol.\n      Chem. paper describing this structure and from\n      laboratory records\n    ;\n\n    _audit.update_record\n    ; 1992-12-09  adjusted to reflect comments from B. McKeever\n      1992-12-10  adjusted to reflect comments from H. Berman\n      1992-12-12  adjusted to reflect comments from K. Watenpaugh\n    ;","\n    _audit.creation_date               1991-03-20\n    _audit.creation_method     from_xtal_archive_file_using_CIFIO\n    _audit.update_record\n    ; 1991-04-09  text and data added by Tony Willis.\n      1991-04-15  rec'd by co-editor as manuscript HL0007.\n      1991-04-17  adjustments based on first referee report.\n      1991-04-18  adjustments based on second referee report.\n    ;"]},"_audit.creation_date":{"_item_description.description":["              A date that the data block was created. The date format is\n               yyyy-mm-dd."],"_item.name":["_audit.creation_date"],"_item.category_id":["audit"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_creation_date"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["yyyy-mm-dd"],"_item_examples.case":["1990-07-12"]},"_audit.creation_method":{"_item_description.description":["              A description of how data were entered into the data block."],"_item.name":["_audit.creation_method"],"_item.category_id":["audit"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_creation_method"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["spawned by the program QBEE"]},"_audit.revision_id":{"_item_description.description":["              The value of _audit.revision_id must uniquely identify a record\n               in the AUDIT list."],"_item.name":["_audit.revision_id"],"_item.category_id":["audit"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_examples.case":["rev1"]},"_audit.update_record":{"_item_description.description":["              A record of any changes to the data block. The update format is\n               a date (yyyy-mm-dd) followed by a description of the changes.\n               The latest update entry is added to the bottom of this record."],"_item.name":["_audit.update_record"],"_item.category_id":["audit"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_update_record"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["1990-07-15   Updated by the Co-editor"]},"audit_author":{"_category.description":["              Data items in the AUDIT_AUTHOR category record details about\n               the author(s) of the data block."],"_category.id":["audit_author"],"_category.mandatory_code":["no"],"_category_key.name":["_audit_author.name"],"_category_group.id":["inclusive_group","audit_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _audit_author.name\n    _audit_author.address\n     'Fitzgerald, Paula M.D.'\n    ; Department of Biophysical Chemistry\n      Merck Research Laboratories\n      P. O. Box 2000, Ry80M203\n      Rahway, New Jersey  07065\n      USA\n    ;\n     'McKeever, Brian M.'\n    ; Department of Biophysical Chemistry\n      Merck Research Laboratories\n      P. O. Box 2000, Ry80M203\n      Rahway, New Jersey  07065\n      USA\n    ;\n     'Van Middlesworth, J.F.'\n    ; Department of Biophysical Chemistry\n      Merck Research Laboratories\n      P. O. Box 2000, Ry80M203\n      Rahway, New Jersey  07065\n      USA\n    ;\n     'Springer, James P.'\n    ; Department of Biophysical Chemistry\n      Merck Research Laboratories\n      P. O. Box 2000, Ry80M203\n      Rahway, New Jersey  07065\n      USA\n    ;"]},"_audit_author.address":{"_item_description.description":["              The address of an author of this data block. If there are\n               multiple authors, _audit_author.address is looped with\n               _audit_author.name."],"_item.name":["_audit_author.address"],"_item.category_id":["audit_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_author_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Department\n                                  Institute\n                                  Street\n                                  City and postcode\n                                  COUNTRY"]},"_audit_author.name":{"_item_description.description":["              The name of an author of this data block. If there are multiple\n               authors, _audit_author.name is looped with _audit_author.address.\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."],"_item.name":["_audit_author.name"],"_item.category_id":["audit_author"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_audit_author_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"audit_conform":{"_category.description":["              Data items in the AUDIT_CONFORM category describe the\n               dictionary versions against which the data names appearing in\n               the current data block are conformant."],"_category.id":["audit_conform"],"_category.mandatory_code":["no"],"_category_key.name":["_audit_conform.dict_name","_audit_conform.dict_version"],"_category_group.id":["inclusive_group","audit_group"],"_category_examples.detail":["\n    Example 1 - any file conforming to the current CIF core dictionary."],"_category_examples.case":["\n    _audit_conform.dict_name         cif_core.dic\n    _audit_conform.dict_version      2.3.1\n    _audit_conform.dict_location\n                         ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic"]},"_audit_conform.dict_location":{"_item_description.description":["              A file name or uniform resource locator (URL) for the\n               dictionary to which the current data block conforms."],"_item.name":["_audit_conform.dict_location"],"_item.category_id":["audit_conform"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_conform_dict_location"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_audit_conform.dict_name":{"_item_description.description":["              The string identifying the highest-level dictionary defining\n               data names used in this file."],"_item.name":["_audit_conform.dict_name"],"_item.category_id":["audit_conform"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_conform_dict_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_audit_conform.dict_version":{"_item_description.description":["              The version number of the dictionary to which the current\n               data block conforms."],"_item.name":["_audit_conform.dict_version"],"_item.category_id":["audit_conform"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_conform_dict_version"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"audit_contact_author":{"_category.description":["              Data items in the AUDIT_CONTACT_AUTHOR category record details\n               about the name and address of the author to be contacted\n               concerning the content of this data block."],"_category.id":["audit_contact_author"],"_category.mandatory_code":["no"],"_category_key.name":["_audit_contact_author.name"],"_category_group.id":["inclusive_group","audit_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _audit_contact_author.name    'Fitzgerald, Paula M.D.'\n    _audit_contact_author.address\n    ; Department of Biophysical Chemistry\n      Merck Research Laboratories\n      PO Box 2000, Ry80M203\n      Rahway, New Jersey 07065\n      USA\n    ;\n    _audit_contact_author.phone   '1(908)5945510'\n    _audit_contact_author.fax     '1(908)5946645'\n    _audit_contact_author.email   'paula_fitzgerald@merck.com'"]},"_audit_contact_author.address":{"_item_description.description":["              The mailing address of the author of the data block to whom\n               correspondence should be addressed."],"_item.name":["_audit_contact_author.address"],"_item.category_id":["audit_contact_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_contact_author_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Department\n                                  Institute\n                                  Street\n                                  City and postcode\n                                  COUNTRY"]},"_audit_contact_author.email":{"_item_description.description":["              The electronic mail address of the author of the data block to\n               whom correspondence should be addressed, in a form recognizable\n               to international networks. The format of e-mail\n               addresses is given in Section 3.4, Address Specification, of\n               Internet Message Format, RFC 2822, P. Resnick (Editor),\n               Network Standards Group, April 2001."],"_item.name":["_audit_contact_author.email"],"_item.category_id":["audit_contact_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_contact_author_email"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["name@host.domain.country","bm@iucr.org"]},"_audit_contact_author.fax":{"_item_description.description":["              The facsimile telephone number of the author of the data\n               block to whom correspondence should be addressed.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number with no spaces."],"_item.name":["_audit_contact_author.fax"],"_item.category_id":["audit_contact_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_contact_author_fax"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["12(34)9477334","12()349477334"]},"_audit_contact_author.name":{"_item_description.description":["              The name of the author of the data block to whom correspondence\n               should be addressed.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."],"_item.name":["_audit_contact_author.name"],"_item.category_id":["audit_contact_author"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_audit_contact_author_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"_audit_contact_author.phone":{"_item_description.description":["              The telephone number of the author of the data block to whom\n               correspondence should be addressed.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number and any extension number prefixed by 'x',\n               with no spaces."],"_item.name":["_audit_contact_author.phone"],"_item.category_id":["audit_contact_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_contact_author_phone"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["12(34)9477330","12()349477330","12(34)9477330x5543"]},"cell":{"_category.description":["              Data items in the CELL category record details about the\n               crystallographic cell parameters."],"_category.id":["cell"],"_category.mandatory_code":["no"],"_category_key.name":["_cell.entry_id"],"_category_group.id":["inclusive_group","cell_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _cell.entry_id                         '5HVP'\n    _cell.length_a                         58.39\n    _cell.length_a_esd                      0.05\n    _cell.length_b                         86.70\n    _cell.length_b_esd                      0.12\n    _cell.length_c                         46.27\n    _cell.length_c_esd                      0.06\n    _cell.angle_alpha                      90.00\n    _cell.angle_beta                       90.00\n    _cell.angle_gamma                      90.00\n    _cell.volume                           234237\n    _cell.details\n    ; The cell parameters were refined every twenty frames during\n      data integration. The cell lengths given are the mean of\n      55 such refinements; the esds given are the root mean\n      square deviations of these 55 observations from that mean.\n    ;","\n    _cell.length_a                      5.959\n    _cell.length_a_esd                  0.001\n    _cell.length_b                     14.956\n    _cell.length_b_esd                  0.001\n    _cell.length_c                     19.737\n    _cell.length_c_esd                  0.003\n    _cell.angle_alpha                  90.0\n    _cell.angle_beta                   90.0\n    _cell.angle_gamma                  90.0\n    _cell.volume                       1759.0\n    _cell.volume_esd                      0.3"]},"_cell.angle_alpha":{"_item_description.description":["              Unit-cell angle alpha of the reported structure in degrees."],"_item.name":["_cell.angle_alpha"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_angle_alpha"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_cell.angle_beta","_cell.angle_gamma"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_cell.angle_alpha_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_cell.angle_alpha_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.angle_alpha."],"_item.name":["_cell.angle_alpha_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.angle_beta_esd","_cell.angle_gamma_esd"],"_item_related.related_name":["_cell.angle_alpha"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_angle_esd"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_cell.angle_beta":{"_item_description.description":["              Unit-cell angle beta of the reported structure in degrees."],"_item.name":["_cell.angle_beta"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_angle_beta"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_cell.angle_alpha","_cell.angle_gamma"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_cell.angle_beta_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_cell.angle_beta_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.angle_beta."],"_item.name":["_cell.angle_beta_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.angle_alpha_esd","_cell.angle_gamma_esd"],"_item_related.related_name":["_cell.angle_beta"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_angle_esd"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_cell.angle_gamma":{"_item_description.description":["              Unit-cell angle gamma of the reported structure in degrees."],"_item.name":["_cell.angle_gamma"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_angle_gamma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_cell.angle_alpha","_cell.angle_beta"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_cell.angle_gamma_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_cell.angle_gamma_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.angle_gamma."],"_item.name":["_cell.angle_gamma_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.angle_alpha_esd","_cell.angle_beta_esd"],"_item_related.related_name":["_cell.angle_gamma"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_angle_esd"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_cell.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_cell.entry_id"],"_item.mandatory_code":["yes"]},"_cell.details":{"_item_description.description":["              A description of special aspects of the cell choice, noting\n               possible alternative settings."],"_item.name":["_cell.details"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["pseudo-orthorhombic","standard setting from 45 deg rotation around c"]},"_cell.formula_units_z":{"_item_description.description":["              The number of the formula units in the unit cell as specified\n               by _chemical_formula.structural, _chemical_formula.moiety or\n               _chemical_formula.sum."],"_item.name":["_cell.formula_units_Z"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_formula_units_Z"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_cell.length_a":{"_item_description.description":["              Unit-cell length a corresponding to the structure reported in\n              angstroms."],"_item.name":["_cell.length_a"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_length_a"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell.length_b","_cell.length_c"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_cell.length_a_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_cell.length_a_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.length_a."],"_item.name":["_cell.length_a_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.length_b_esd","_cell.length_c_esd"],"_item_related.related_name":["_cell.length_a"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_length_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_cell.length_b":{"_item_description.description":["              Unit-cell length b corresponding to the structure reported in\n               angstroms."],"_item.name":["_cell.length_b"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_length_b"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell.length_a","_cell.length_c"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_cell.length_b_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_cell.length_b_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.length_b."],"_item.name":["_cell.length_b_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.length_a_esd","_cell.length_c_esd"],"_item_related.related_name":["_cell.length_b"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_length_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_cell.length_c":{"_item_description.description":["              Unit-cell length c corresponding to the structure reported in\n              angstroms."],"_item.name":["_cell.length_c"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_length_c"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell.length_a","_cell.length_b"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_cell.length_c_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_cell.length_c_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.length_c."],"_item.name":["_cell.length_c_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_cell.length_a_esd","_cell.length_b_esd"],"_item_related.related_name":["_cell.length_c"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cell_length_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_cell.volume":{"_item_description.description":["              Cell volume V in angstroms cubed.\n\n               V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~\n                          + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^\n\n               a     = _cell.length_a\n               b     = _cell.length_b\n               c     = _cell.length_c\n               alpha = _cell.angle_alpha\n               beta  = _cell.angle_beta\n               gamma = _cell.angle_gamma"],"_item.name":["_cell.volume"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_volume"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_cell.volume_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_cubed"]},"_cell.volume_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell.volume."],"_item.name":["_cell.volume_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_related.related_name":["_cell.volume"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms_cubed"]},"_cell.z_pdb":{"_item_description.description":["              The number of the polymeric chains in a unit cell. In the case\n               of heteropolymers, Z is the number of occurrences of the most\n               populous chain.\n\n               This data item is provided for compatibility with the original\n               Protein Data Bank format, and only for that purpose."],"_item.name":["_cell.Z_PDB"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"cell_measurement":{"_category.description":["              Data items in the CELL_MEASUREMENT category record details\n               about the measurement of the crystallographic cell parameters."],"_category.id":["cell_measurement"],"_category.mandatory_code":["no"],"_category_key.name":["_cell_measurement.entry_id"],"_category_group.id":["inclusive_group","cell_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _cell_measurement.entry_id             '5HVP'\n    _cell_measurement.temp                 293\n    _cell_measurement.temp_esd             3\n    _cell_measurement.theta_min            11\n    _cell_measurement.theta_max            31\n    _cell_measurement.wavelength           1.54","\n    _cell_measurement.temp                 293\n    _cell_measurement.reflns_used          25\n    _cell_measurement.theta_min            25\n    _cell_measurement.theta_max            31"]},"_cell_measurement.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_cell_measurement.entry_id"],"_item.mandatory_code":["yes"]},"_cell_measurement.pressure":{"_item_description.description":["              The pressure in kilopascals at which the unit-cell parameters\n               were measured (not the pressure at which the sample was\n               synthesized)."],"_item.name":["_cell_measurement.pressure"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_pressure"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_cell_measurement.pressure_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["kilopascals"]},"_cell_measurement.pressure_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell_measurement.pressure."],"_item.name":["_cell_measurement.pressure_esd"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_related.related_name":["_cell_measurement.pressure"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["kilopascals"]},"_cell_measurement.radiation":{"_item_description.description":["              Description of the radiation used to measure the unit-cell data.\n               See also _cell_measurement.wavelength."],"_item.name":["_cell_measurement.radiation"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_radiation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["neutron","Cu K\\a","synchrotron"]},"_cell_measurement.reflns_used":{"_item_description.description":["              The total number of reflections used to determine the unit cell.\n               These reflections may be specified as CELL_MEASUREMENT_REFLN\n               data items."],"_item.name":["_cell_measurement.reflns_used"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_reflns_used"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_cell_measurement.temp":{"_item_description.description":["              The temperature in kelvins at which the unit-cell parameters\n               were measured (not the temperature of synthesis)."],"_item.name":["_cell_measurement.temp"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_temperature"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_cell_measurement.temp_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["kelvins"]},"_cell_measurement.temp_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _cell_measurement.temp."],"_item.name":["_cell_measurement.temp_esd"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_related.related_name":["_cell_measurement.temp"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"_cell_measurement.theta_max":{"_item_description.description":["              The maximum theta angle of reflections used to measure\n               the unit cell in degrees."],"_item.name":["_cell_measurement.theta_max"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_theta_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_cell_measurement.theta_min":{"_item_description.description":["              The minimum theta angle of reflections used to measure\n               the unit cell in degrees."],"_item.name":["_cell_measurement.theta_min"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_theta_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_cell_measurement.wavelength":{"_item_description.description":["              The wavelength in angstroms of the radiation used to measure\n               the unit cell. If this is not specified, the wavelength is\n               assumed to be that specified in the category\n               DIFFRN_RADIATION_WAVELENGTH."],"_item.name":["_cell_measurement.wavelength"],"_item.category_id":["cell_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_wavelength"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"cell_measurement_refln":{"_category.description":["              Data items in the CELL_MEASUREMENT_REFLN category record\n               details about the reflections used to determine the\n               crystallographic cell parameters.\n\n               The CELL_MEASUREMENT_REFLN data items would in general be used\n               only for diffractometer data."],"_category.id":["cell_measurement_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_cell_measurement_refln.index_h","_cell_measurement_refln.index_k","_cell_measurement_refln.index_l"],"_category_group.id":["inclusive_group","cell_group"],"_category_examples.detail":["\n    Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room\n                temperature (unpublished)."],"_category_examples.case":["\n    loop_\n    _cell_measurement_refln.index_h\n    _cell_measurement_refln.index_k\n    _cell_measurement_refln.index_l\n    _cell_measurement_refln.theta\n       -2    4    1          8.67\n        0    3    2          9.45\n        3    0    2          9.46\n       -3    4    1          8.93\n       -2    1   -2          7.53\n       10    0    0         23.77\n        0   10    0         23.78\n       -5    4    1         11.14\n      # - - - - data truncated for brevity - - - -"]},"_cell_measurement_refln.index_h":{"_item_description.description":["              Miller index h of a reflection used for measurement of the unit\n               cell."],"_item.name":["_cell_measurement_refln.index_h"],"_item.category_id":["cell_measurement_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_cell_measurement_refln_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell_measurement_refln.index_k","_cell_measurement_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_cell_measurement_refln.index_k":{"_item_description.description":["              Miller index k of a reflection used for measurement of the unit\n               cell."],"_item.name":["_cell_measurement_refln.index_k"],"_item.category_id":["cell_measurement_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_cell_measurement_refln_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell_measurement_refln.index_h","_cell_measurement_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_cell_measurement_refln.index_l":{"_item_description.description":["              Miller index l of a reflection used for measurement of the unit\n               cell."],"_item.name":["_cell_measurement_refln.index_l"],"_item.category_id":["cell_measurement_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_cell_measurement_refln_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_cell_measurement_refln.index_h","_cell_measurement_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_cell_measurement_refln.theta":{"_item_description.description":["              Theta angle for a reflection used for measurement of\n               the unit cell in degrees."],"_item.name":["_cell_measurement_refln.theta"],"_item.category_id":["cell_measurement_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_cell_measurement_refln_theta"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"chem_comp":{"_category.description":["              Data items in the CHEM_COMP category give details about each\n               of the chemical components from which the relevant chemical\n               structures can be constructed, such as name, mass or charge.\n\n               The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND,\n               CHEM_COMP_ANGLE etc. describe the detailed geometry of these\n               chemical components."],"_category.id":["chem_comp"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp.id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp.id\n    _chem_comp.model_source\n    _chem_comp.name\n      phe  '1987 Protin/Prolsq Ideals file' phenylalanine\n      val  '1987 Protin/Prolsq Ideals file' alanine\n    # - - - - data truncated for brevity - - - -"]},"_chem_comp.formula":{"_item_description.description":["              The formula for the chemical component. Formulae are written\n               according to the following rules:\n\n               (1) Only recognized element symbols may be used.\n\n               (2) Each element symbol is followed by a 'count' number. A count\n                  of '1' may be omitted.\n\n               (3) A space or parenthesis must separate each cluster of\n                  (element symbol + count), but in general parentheses are\n                  not used.\n\n               (4) The order of elements depends on whether carbon is\n                  present or not. If carbon is present, the order should be:\n                  C, then H, then the other elements in alphabetical order\n                  of their symbol. If carbon is not present, the elements\n                  are listed purely in alphabetic order of their symbol. This\n                  is the 'Hill' system used by Chemical Abstracts."],"_item.name":["_chem_comp.formula"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["C18 H19 N7 O8 S"]},"_chem_comp.formula_weight":{"_item_description.description":["              Formula mass in daltons of the chemical component."],"_item.name":["_chem_comp.formula_weight"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"_chem_comp.id":{"_item_description.description":["              The value of _chem_comp.id must uniquely identify each item in\n               the CHEM_COMP list.\n\n               For protein polymer entities, this is the three-letter code for\n               the amino acid.\n\n               For nucleic acid polymer entities, this is the one-letter code\n               for the base."],"_item.name":["_chem_comp.id","_atom_site.label_comp_id","_chem_comp.mon_nstd_parent_comp_id","_chem_comp_atom.comp_id","_chem_comp_angle.comp_id","_chem_comp_bond.comp_id","_chem_comp_chir.comp_id","_chem_comp_chir_atom.comp_id","_chem_comp_plane.comp_id","_chem_comp_plane_atom.comp_id","_chem_comp_tor.comp_id","_chem_comp_tor_value.comp_id","_entity_poly_seq.mon_id","_geom_angle.atom_site_label_comp_id_1","_geom_angle.atom_site_label_comp_id_2","_geom_angle.atom_site_label_comp_id_3","_geom_bond.atom_site_label_comp_id_1","_geom_bond.atom_site_label_comp_id_2","_geom_contact.atom_site_label_comp_id_1","_geom_contact.atom_site_label_comp_id_2","_geom_hbond.atom_site_label_comp_id_A","_geom_hbond.atom_site_label_comp_id_D","_geom_hbond.atom_site_label_comp_id_H","_geom_torsion.atom_site_label_comp_id_1","_geom_torsion.atom_site_label_comp_id_2","_geom_torsion.atom_site_label_comp_id_3","_geom_torsion.atom_site_label_comp_id_4","_struct_conf.beg_label_comp_id","_struct_conf.end_label_comp_id","_struct_conn.ptnr1_label_comp_id","_struct_conn.ptnr2_label_comp_id","_struct_mon_nucl.label_comp_id","_struct_mon_prot.label_comp_id","_struct_mon_prot_cis.label_comp_id","_struct_ncs_dom_lim.beg_label_comp_id","_struct_ncs_dom_lim.end_label_comp_id","_struct_ref_seq_dif.db_mon_id","_struct_ref_seq_dif.mon_id","_struct_sheet_range.beg_label_comp_id","_struct_sheet_range.end_label_comp_id","_struct_site_gen.label_comp_id"],"_item.category_id":["chem_comp","atom_site","chem_comp","chem_comp_atom","chem_comp_angle","chem_comp_bond","chem_comp_chir","chem_comp_chir_atom","chem_comp_plane","chem_comp_plane_atom","chem_comp_tor","chem_comp_tor_value","entity_poly_seq","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_conf","struct_conf","struct_conn","struct_conn","struct_mon_nucl","struct_mon_prot","struct_mon_prot_cis","struct_ncs_dom_lim","struct_ncs_dom_lim","struct_ref_seq_dif","struct_ref_seq_dif","struct_sheet_range","struct_sheet_range","struct_site_gen"],"_item.mandatory_code":["yes","no","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","no","no","no","no","no","no","no","no","no","no","no","no","no","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_atom_site.label_comp_id","_chem_comp.mon_nstd_parent_comp_id","_chem_comp_atom.comp_id","_chem_comp_chir.comp_id","_chem_comp_chir_atom.comp_id","_chem_comp_plane.comp_id","_chem_comp_plane_atom.comp_id","_entity_poly_seq.mon_id","_chem_comp_angle.comp_id","_chem_comp_bond.comp_id","_chem_comp_tor.comp_id","_chem_comp_tor_value.comp_id","_geom_angle.atom_site_label_comp_id_1","_geom_angle.atom_site_label_comp_id_2","_geom_angle.atom_site_label_comp_id_3","_geom_bond.atom_site_label_comp_id_1","_geom_bond.atom_site_label_comp_id_2","_geom_contact.atom_site_label_comp_id_1","_geom_contact.atom_site_label_comp_id_2","_geom_hbond.atom_site_label_comp_id_A","_geom_hbond.atom_site_label_comp_id_D","_geom_hbond.atom_site_label_comp_id_H","_geom_torsion.atom_site_label_comp_id_1","_geom_torsion.atom_site_label_comp_id_2","_geom_torsion.atom_site_label_comp_id_3","_geom_torsion.atom_site_label_comp_id_4","_struct_conf.beg_label_comp_id","_struct_conf.end_label_comp_id","_struct_conn.ptnr1_label_comp_id","_struct_conn.ptnr2_label_comp_id","_struct_mon_nucl.label_comp_id","_struct_mon_prot.label_comp_id","_struct_mon_prot_cis.label_comp_id","_struct_ncs_dom_lim.beg_label_comp_id","_struct_ncs_dom_lim.end_label_comp_id","_struct_ref_seq_dif.db_mon_id","_struct_ref_seq_dif.mon_id","_struct_sheet_range.beg_label_comp_id","_struct_sheet_range.end_label_comp_id","_struct_site_gen.label_comp_id"],"_item_linked.parent_name":["_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp.id","_chem_comp_atom.comp_id","_chem_comp_atom.comp_id","_chem_comp_atom.comp_id","_chem_comp_atom.comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id","_chem_comp.id","_chem_comp.id","_atom_site.label_comp_id","_atom_site.label_comp_id","_atom_site.label_comp_id"],"_item_type.code":["ucode"],"_item_examples.case":["ala","val","A","C"]},"_chem_comp.model_details":{"_item_description.description":["              A description of special aspects of the generation of the\n               coordinates for the model of the component."],"_item.name":["_chem_comp.model_details"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["geometry idealized but not minimized"]},"_chem_comp.model_erf":{"_item_description.description":["              A pointer to an external reference file from which the atomic\n               description of the component is taken."],"_item.name":["_chem_comp.model_erf"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"]},"_chem_comp.model_source":{"_item_description.description":["              The source of the coordinates for the model of the component."],"_item.name":["_chem_comp.model_source"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["CSD entry ABCDEF","built using Quanta/Charmm"]},"_chem_comp.mon_nstd_class":{"_item_description.description":["              A description of the class of a nonstandard monomer if the\n               nonstandard monomer represents a modification of a\n               standard monomer."],"_item.name":["_chem_comp.mon_nstd_class"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["iodinated base","phosphorylated amino acid","brominated base","modified amino acid","glycosylated amino acid"]},"_chem_comp.mon_nstd_details":{"_item_description.description":["              A description of special details of a nonstandard monomer."],"_item.name":["_chem_comp.mon_nstd_details"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_chem_comp.mon_nstd_flag":{"_item_description.description":["              'yes' indicates that this is a 'standard' monomer, 'no'\n               indicates that it is 'nonstandard'. Nonstandard monomers\n               should be described in more detail using the\n               _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and\n               _chem_comp.mon_nstd_details data items."],"_item.name":["_chem_comp.mon_nstd_flag"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_default.value":["no"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["the monomer is nonstandard","abbreviation for \"no\"","the monomer is standard","abbreviation for \"yes\""]},"_chem_comp.mon_nstd_parent":{"_item_description.description":["              The name of the parent monomer of the nonstandard monomer,\n               if the nonstandard monomer represents a modification of a\n               standard monomer."],"_item.name":["_chem_comp.mon_nstd_parent"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_examples.case":["tyrosine","cytosine"]},"_chem_comp.mon_nstd_parent_comp_id":{"_item_description.description":["              The identifier for the parent component of the nonstandard\n               component.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp.mon_nstd_parent_comp_id"],"_item.mandatory_code":["no"]},"_chem_comp.name":{"_item_description.description":["              The full name of the component."],"_item.name":["_chem_comp.name"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["alanine","valine","adenine","cytosine"]},"_chem_comp.number_atoms_all":{"_item_description.description":["              The total number of atoms in the component."],"_item.name":["_chem_comp.number_atoms_all"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_chem_comp.number_atoms_nh":{"_item_description.description":["              The number of non-hydrogen atoms in the component."],"_item.name":["_chem_comp.number_atoms_nh"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_chem_comp.one_letter_code":{"_item_description.description":["              For standard polymer components, the one-letter code for\n               the component. If there is not a standard one-letter code\n               for this component, or if this is a non-polymer\n               component, the one-letter code should be given as 'X'.\n               This code may be preceded by a '+' character to indicate\n               that the component is a modification of a standard\n               component."],"_item.name":["_chem_comp.one_letter_code"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["uchar1"],"_item_examples.case":["A","B","R","N","D","C","Q","E","Z","G","H","I","L","K","M","F","P","S","T","W","Y","V","U","O","X"],"_item_examples.detail":["alanine or adenine","ambiguous asparagine/aspartic acid","arginine","asparagine","aspartic acid","cysteine or cystine or cytosine","glutamine","glutamic acid","ambiguous glutamine/glutamic acid","glycine or guanine","histidine","isoleucine","leucine","lysine","methionine","phenylalanine","proline","serine","threonine or thymine","tryptophan","tyrosine","valine","uracil","water","other"]},"_chem_comp.three_letter_code":{"_item_description.description":["              For standard polymer components, the three-letter code for\n               the component. If there is not a standard three-letter code\n               for this component, or if this is a non-polymer\n               component, the three-letter code should be given as 'UNK'.\n               This code may be preceded by a '+' character to indicate\n               that the component is a modification of a standard\n               component."],"_item.name":["_chem_comp.three_letter_code"],"_item.category_id":["chem_comp"],"_item.mandatory_code":["no"],"_item_type.code":["uchar3"],"_item_examples.case":["ALA","ARG","ASN","ASP","ASX","CYS","GLN","GLU","GLY","GLX","HIS","ILE","LEU","LYS","MET","PHE","PRO","SER","THR","TRP","TRY","VAL","1MA","5MC","OMC","1MG","2MG","M2G","7MG","0MG","H2U","5MU","PSU","ACE","FOR","HOH","UNK"],"_item_examples.detail":["alanine","arginine","asparagine","aspartic acid","ambiguous asparagine/aspartic acid","cysteine","glutamine","glutamic acid","glycine","ambiguous glutamine/glutamic acid","histidine","isoleucine","leucine","lysine","methionine","phenylalanine","proline","serine","threonine","tryptophan","tyrosine","valine","1-methyladenosine","5-methylcytosine","2(prime)-O-methylcytodine","1-methylguanosine","N(2)-methylguanosine","N(2)-dimethylguanosine","7-methylguanosine","2(prime)-O-methylguanosine","dihydrouridine","ribosylthymidine","pseudouridine","acetic acid","formic acid","water","other"]},"_chem_comp.type":{"_item_description.description":["              For standard polymer components, the type of the monomer.\n               Note that monomers that will form polymers are of three types:\n               linking monomers, monomers with some type of N-terminal (or 5')\n               cap and monomers with some type of C-terminal (or 3') cap."],"_item.name":["_chem_comp.type","_chem_comp_link.type_comp_1","_chem_comp_link.type_comp_2"],"_item.category_id":["chem_comp","chem_comp_link","chem_comp_link"],"_item.mandatory_code":["yes","yes","yes"],"_item_linked.child_name":["_chem_comp_link.type_comp_1","_chem_comp_link.type_comp_2"],"_item_linked.parent_name":["_chem_comp.type","_chem_comp.type"],"_item_type.code":["uline"],"_item_enumeration.value":["D-peptide linking","L-peptide linking","D-peptide NH3 amino terminus","L-peptide NH3 amino terminus","D-peptide COOH carboxy terminus","L-peptide COOH carboxy terminus","DNA linking","RNA linking","DNA OH 5 prime terminus","RNA OH 5 prime terminus","DNA OH 3 prime terminus","RNA OH 3 prime terminus","D-saccharide 1,4 and 1,4 linking","L-saccharide 1,4 and 1,4 linking","D-saccharide 1,4 and 1,6 linking","L-saccharide 1,4 and 1,6 linking","L-saccharide","D-saccharide","saccharide","non-polymer","other"]},"chem_comp_angle":{"_category.description":["              Data items in the CHEM_COMP_ANGLE category record details about\n               angles in a chemical component. Angles are designated by three\n               atoms, with the second atom forming the vertex of the angle.\n               Target values may be specified as angles in degrees, as a\n               distance between the first and third atoms, or both."],"_category.id":["chem_comp_angle"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_angle.comp_id","_chem_comp_angle.atom_id_1","_chem_comp_angle.atom_id_2","_chem_comp_angle.atom_id_3"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_angle.comp_id\n    _chem_comp_angle.atom_id_1\n    _chem_comp_angle.atom_id_2\n    _chem_comp_angle.atom_id_3\n    _chem_comp_angle.value_angle\n    _chem_comp_angle.value_dist\n      phe  N    CA   C    xxx.xx   x.xx\n      phe  CA   C    O    xxx.xx   x.xx\n      phe  CB   CA   C    xxx.xx   x.xx\n      phe  CB   CA   N    xxx.xx   x.xx\n      phe  CA   CB   CG   xxx.xx   x.xx\n      phe  CB   CG   CD1  xxx.xx   x.xx\n      phe  CB   CG   CD2  xxx.xx   x.xx\n      phe  CD1  CG   CD2  xxx.xx   x.xx\n      phe  CG   CD1  CE1  xxx.xx   x.xx\n      phe  CD1  CE1  CZ   xxx.xx   x.xx\n      phe  CE1  CZ   CE2  xxx.xx   x.xx\n      phe  CZ   CE2  CD2  xxx.xx   x.xx\n      phe  CG   CD2  CE2  xxx.xx   x.xx\n      val  N    CA   C    xxx.xx   x.xx\n      val  CA   C    O    xxx.xx   x.xx\n      val  CB   CA   C    xxx.xx   x.xx\n      val  CB   CA   N    xxx.xx   x.xx\n      val  CA   CB   CG1  xxx.xx   x.xx\n      val  CA   CB   CG2  xxx.xx   x.xx\n      val  CG1  CB   CG2  xxx.xx   x.xx"]},"_chem_comp_angle.atom_id_1":{"_item_description.description":["              The ID of the first of the three atoms that define the angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_angle.atom_id_1"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_angle.atom_id_2","_chem_comp_angle.atom_id_3"]},"_chem_comp_angle.atom_id_2":{"_item_description.description":["              The ID of the second of the three atoms that define the angle.\n               The second atom is taken to be the apex of the angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_angle.atom_id_2"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_angle.atom_id_1","_chem_comp_angle.atom_id_3"]},"_chem_comp_angle.atom_id_3":{"_item_description.description":["              The ID of the third of the three atoms that define the angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_angle.atom_id_3"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_angle.atom_id_1","_chem_comp_angle.atom_id_2"]},"_chem_comp_angle.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_angle.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_angle.value_angle":{"_item_description.description":["              The value that should be taken as the target value for the angle\n               associated with the specified atoms, expressed in degrees."],"_item.name":["_chem_comp_angle.value_angle"],"_item.category_id":["chem_comp_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_chem_comp_angle.value_angle_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_chem_comp_angle.value_angle_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_angle.value_angle."],"_item.name":["_chem_comp_angle.value_angle_esd"],"_item.category_id":["chem_comp_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_chem_comp_angle.value_angle"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_chem_comp_angle.value_dist":{"_item_description.description":["              The value that should be taken as the target value for the angle\n               associated with the specified atoms, expressed as the distance\n               between the atoms specified by _chem_comp_angle.atom_id_1 and\n               _chem_comp_angle.atom_id_3."],"_item.name":["_chem_comp_angle.value_dist"],"_item.category_id":["chem_comp_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_angle.value_dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_angle.value_dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_angle.value_dist."],"_item.name":["_chem_comp_angle.value_dist_esd"],"_item.category_id":["chem_comp_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_angle.value_dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_comp_atom":{"_category.description":["              Data items in the CHEM_COMP_ATOM category record details about\n               the atoms in a chemical component. Specifying the atomic\n               coordinates for the components in this category is an\n               alternative to specifying the structure of the component\n               via bonds, angles, planes etc. in the appropriate\n               CHEM_COMP subcategories."],"_category.id":["chem_comp_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_atom.comp_id","_chem_comp_atom.atom_id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_atom.comp_id\n    _chem_comp_atom.atom_id\n    _chem_comp_atom.type_symbol\n    _chem_comp_atom.substruct_code\n    _chem_comp_atom.model_Cartn_x\n    _chem_comp_atom.model_Cartn_y\n    _chem_comp_atom.model_Cartn_z\n      phe  N    N  main   1.20134   0.84658   0.00000\n      phe  CA   C  main   0.00000   0.00000   0.00000\n      phe  C    C  main  -1.25029   0.88107   0.00000\n      phe  O    O  main  -2.18525   0.66029  -0.78409\n      phe  CB   C  side   0.00662  -1.03603   1.11081\n      phe  CG   C  side   0.03254  -0.49711   2.50951\n      phe  CD1  C  side  -1.15813  -0.12084   3.13467\n      phe  CE1  C  side  -1.15720   0.38038   4.42732\n      phe  CZ   C  side   0.05385   0.51332   5.11032\n      phe  CE2  C  side   1.26137   0.11613   4.50975\n      phe  CD2  C  side   1.23668  -0.38351   3.20288\n      val  N    N  main   1.20134   0.84658   0.00000\n      val  CA   C  main   0.00000   0.00000   0.00000\n      val  C    C  main  -1.25029   0.88107   0.00000\n      val  O    O  main  -2.18525   0.66029  -0.78409\n      val  CB   C  side   0.05260  -0.99339   1.17429\n      val  CG1  C  side  -0.13288  -0.31545   2.52668\n      val  CG2  C  side  -0.94265  -2.12930   0.99811"]},"_chem_comp_atom.alt_atom_id":{"_item_description.description":["              An alternative identifier for the atom. This data item would be\n               used in cases where alternative nomenclatures exist for labelling\n               atoms in a group."],"_item.name":["_chem_comp_atom.alt_atom_id"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_type.code":["line"]},"_chem_comp_atom.atom_id":{"_item_description.description":["              The value of _chem_comp_atom.atom_id must uniquely identify\n               each atom in each monomer in the CHEM_COMP_ATOM list.\n\n               The atom identifiers need not be unique over all atoms in the\n               data block; they need only be unique for each atom in a\n               component.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_chem_comp_atom.atom_id","_atom_site.label_atom_id","_chem_comp_angle.atom_id_1","_chem_comp_angle.atom_id_2","_chem_comp_angle.atom_id_3","_chem_comp_bond.atom_id_1","_chem_comp_bond.atom_id_2","_chem_comp_chir.atom_id","_chem_comp_chir_atom.atom_id","_chem_comp_plane_atom.atom_id","_chem_comp_tor.atom_id_1","_chem_comp_tor.atom_id_2","_chem_comp_tor.atom_id_3","_chem_comp_tor.atom_id_4","_geom_angle.atom_site_label_atom_id_1","_geom_angle.atom_site_label_atom_id_2","_geom_angle.atom_site_label_atom_id_3","_geom_bond.atom_site_label_atom_id_1","_geom_bond.atom_site_label_atom_id_2","_geom_contact.atom_site_label_atom_id_1","_geom_contact.atom_site_label_atom_id_2","_geom_hbond.atom_site_label_atom_id_A","_geom_hbond.atom_site_label_atom_id_D","_geom_hbond.atom_site_label_atom_id_H","_geom_torsion.atom_site_label_atom_id_1","_geom_torsion.atom_site_label_atom_id_2","_geom_torsion.atom_site_label_atom_id_3","_geom_torsion.atom_site_label_atom_id_4","_struct_conn.ptnr1_label_atom_id","_struct_conn.ptnr2_label_atom_id","_struct_sheet_hbond.range_1_beg_label_atom_id","_struct_sheet_hbond.range_1_end_label_atom_id","_struct_sheet_hbond.range_2_beg_label_atom_id","_struct_sheet_hbond.range_2_end_label_atom_id","_struct_site_gen.label_atom_id"],"_item.category_id":["chem_comp_atom","atom_site","chem_comp_angle","chem_comp_angle","chem_comp_angle","chem_comp_bond","chem_comp_bond","chem_comp_chir","chem_comp_chir_atom","chem_comp_plane_atom","chem_comp_tor","chem_comp_tor","chem_comp_tor","chem_comp_tor","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_conn","struct_conn","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_hbond","struct_site_gen"],"_item.mandatory_code":["yes","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","no","no","no","no","no","no","no","no","no","no","no","no","no","no","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_atom_site.label_atom_id","_chem_comp_angle.atom_id_1","_chem_comp_angle.atom_id_2","_chem_comp_angle.atom_id_3","_chem_comp_bond.atom_id_1","_chem_comp_bond.atom_id_2","_chem_comp_chir.atom_id","_chem_comp_chir_atom.atom_id","_chem_comp_plane_atom.atom_id","_chem_comp_tor.atom_id_1","_chem_comp_tor.atom_id_2","_chem_comp_tor.atom_id_3","_chem_comp_tor.atom_id_4","_geom_angle.atom_site_label_atom_id_1","_geom_angle.atom_site_label_atom_id_2","_geom_angle.atom_site_label_atom_id_3","_geom_bond.atom_site_label_atom_id_1","_geom_bond.atom_site_label_atom_id_2","_geom_contact.atom_site_label_atom_id_1","_geom_contact.atom_site_label_atom_id_2","_geom_hbond.atom_site_label_atom_id_A","_geom_hbond.atom_site_label_atom_id_D","_geom_hbond.atom_site_label_atom_id_H","_geom_torsion.atom_site_label_atom_id_1","_geom_torsion.atom_site_label_atom_id_2","_geom_torsion.atom_site_label_atom_id_3","_geom_torsion.atom_site_label_atom_id_4","_struct_conn.ptnr1_label_atom_id","_struct_conn.ptnr2_label_atom_id","_struct_sheet_hbond.range_1_beg_label_atom_id","_struct_sheet_hbond.range_1_end_label_atom_id","_struct_sheet_hbond.range_2_beg_label_atom_id","_struct_sheet_hbond.range_2_end_label_atom_id","_struct_site_gen.label_atom_id"],"_item_linked.parent_name":["_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_chem_comp_atom.atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id","_atom_site.label_atom_id"],"_item_type.code":["atcode"]},"_chem_comp_atom.charge":{"_item_description.description":["              The net integer charge assigned to this atom. This is the\n               formal charge assignment normally found in chemical diagrams."],"_item.name":["_chem_comp_atom.charge"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_default.value":["0"],"_item_range.maximum":["8","8","-8"],"_item_range.minimum":["8","-8","-8"],"_item_type.code":["int"],"_item_examples.case":["1","-1"],"_item_examples.detail":["for an ammonium nitrogen","for a chloride ion"]},"_chem_comp_atom.model_cartn_x":{"_item_description.description":["              The x component of the coordinates for this atom in this\n               component specified as orthogonal angstroms. The choice of\n               reference axis frame for the coordinates is arbitrary.\n\n               The set of coordinates input for the entity here is intended to\n               correspond to the atomic model used to generate restraints for\n               structure refinement, not to atom sites in the ATOM_SITE\n               list."],"_item.name":["_chem_comp_atom.model_Cartn_x"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_y","_chem_comp_atom.model_Cartn_z"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_x_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_atom.model_cartn_x_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_atom.model_Cartn_x."],"_item.name":["_chem_comp_atom.model_Cartn_x_esd"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_y_esd","_chem_comp_atom.model_Cartn_z_esd"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_x"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_chem_comp_atom.model_cartn_y":{"_item_description.description":["              The y component of the coordinates for this atom in this\n               component specified as orthogonal angstroms. The choice of\n               reference axis frame for the coordinates is arbitrary.\n\n               The set of coordinates input for the entity here is intended to\n               correspond to the atomic model used to generate restraints for\n               structure refinement, not to atom sites in the ATOM_SITE\n               list."],"_item.name":["_chem_comp_atom.model_Cartn_y"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_x","_chem_comp_atom.model_Cartn_z"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_y_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_atom.model_cartn_y_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_atom.model_Cartn_y."],"_item.name":["_chem_comp_atom.model_Cartn_y_esd"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_x_esd","_chem_comp_atom.model_Cartn_z_esd"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_y"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_chem_comp_atom.model_cartn_z":{"_item_description.description":["              The z component of the coordinates for this atom in this\n               component specified as orthogonal angstroms. The choice of\n               reference axis frame for the coordinates is arbitrary.\n\n               The set of coordinates input for the entity here is intended to\n               correspond to the atomic model used to generate restraints for\n               structure refinement, not to atom sites in the ATOM_SITE\n               list."],"_item.name":["_chem_comp_atom.model_Cartn_z"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_x","_chem_comp_atom.model_Cartn_y"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_z_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_atom.model_cartn_z_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_atom.model_Cartn_z."],"_item.name":["_chem_comp_atom.model_Cartn_z_esd"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_comp_atom.model_Cartn_x_esd","_chem_comp_atom.model_Cartn_y_esd"],"_item_related.related_name":["_chem_comp_atom.model_Cartn_z"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_chem_comp_atom.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_atom.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_atom.partial_charge":{"_item_description.description":["              The partial charge assigned to this atom."],"_item.name":["_chem_comp_atom.partial_charge"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_chem_comp_atom.substruct_code":{"_item_description.description":["              This data item assigns the atom to a substructure of the\n               component, if appropriate."],"_item.name":["_chem_comp_atom.substruct_code"],"_item.category_id":["chem_comp_atom"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["main","side","base","phos","sugar","none"],"_item_enumeration.detail":["main chain of an amino acid","side chain of an amino acid","base of a nucleic acid","phosphate of a nucleic acid","sugar of a nucleic acid","not appropriate for this monomer"]},"_chem_comp_atom.type_symbol":{"_item_description.description":["              This data item is a pointer to _atom_type.symbol in the\n               ATOM_TYPE category."],"_item.name":["_chem_comp_atom.type_symbol"],"_item.mandatory_code":["yes"]},"chem_comp_bond":{"_category.description":["              Data items in the CHEM_COMP_BOND category record details about\n               the bonds between atoms in a chemical component. Target values\n               may be specified as bond orders, as a distance between the two\n               atoms, or both."],"_category.id":["chem_comp_bond"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_bond.comp_id","_chem_comp_bond.atom_id_1","_chem_comp_bond.atom_id_2"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_bond.comp_id\n    _chem_comp_bond.atom_id_1\n    _chem_comp_bond.atom_id_2\n    _chem_comp_bond.value_order\n      phe  N    CA   sing\n      phe  CA   C    sing\n      phe  C    O    doub\n      phe  CB   CA   sing\n      phe  CB   CG   sing\n      phe  CG   CD1  arom\n      phe  CD1  CE1  arom\n      phe  CE1  CZ   arom\n      phe  CZ   CE2  arom\n      phe  CE2  CD2  arom\n      phe  CD2  CG   arom\n      val  N    CA   sing\n      val  CA   C    sing\n      val  C    O    doub\n      val  CB   CA   sing\n      val  CB   CG1  sing\n      val  CB   CG2  sing"]},"_chem_comp_bond.atom_id_1":{"_item_description.description":["              The ID of the first of the two atoms that define the bond.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_bond.atom_id_1"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_bond.atom_id_2"]},"_chem_comp_bond.atom_id_2":{"_item_description.description":["              The ID of the second of the two atoms that define the bond.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_bond.atom_id_2"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_bond.atom_id_1"]},"_chem_comp_bond.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_bond.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_bond.value_order":{"_item_description.description":["              The value that should be taken as the target for the chemical\n               bond associated with the specified atoms, expressed as a bond\n               order."],"_item.name":["_chem_comp_bond.value_order"],"_item.category_id":["chem_comp_bond"],"_item.mandatory_code":["no"],"_item_default.value":["sing"],"_item_type.code":["ucode"],"_item_enumeration.value":["sing","doub","trip","quad","arom","poly","delo","pi"],"_item_enumeration.detail":["single bond","double bond","triple bond","quadruple bond","aromatic bond","polymeric bond","delocalized double bond","pi bond"]},"_chem_comp_bond.value_dist":{"_item_description.description":["              The value that should be taken as the target for the chemical\n               bond associated with the specified atoms, expressed as a\n               distance."],"_item.name":["_chem_comp_bond.value_dist"],"_item.category_id":["chem_comp_bond"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_bond.value_dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_bond.value_dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_bond.value_dist."],"_item.name":["_chem_comp_bond.value_dist_esd"],"_item.category_id":["chem_comp_bond"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_bond.value_dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_comp_chir":{"_category.description":["              Data items in the CHEM_COMP_CHIR category provide details about\n               the chiral centres in a chemical component. The atoms bonded\n               to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM\n               category."],"_category.id":["chem_comp_chir"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_chir.comp_id","_chem_comp_chir.id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_chir.comp_id\n    _chem_comp_chir.id\n    _chem_comp_chir.atom_id\n      phe  phe1  CA\n      val  val1  CA\n    # - - - - data truncated for brevity - - - -"]},"_chem_comp_chir.atom_id":{"_item_description.description":["              The ID of the atom that is a chiral centre.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_chir.atom_id"],"_item.mandatory_code":["yes"]},"_chem_comp_chir.atom_config":{"_item_description.description":["              The chiral configuration of the atom that is a chiral centre."],"_item.name":["_chem_comp_chir.atom_config"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["R","S"],"_item_enumeration.detail":["absolute configuration R","absolute configuration S"]},"_chem_comp_chir.id":{"_item_description.description":["              The value of _chem_comp_chir.id must uniquely identify a record\n               in the CHEM_COMP_CHIR list."],"_item.name":["_chem_comp_chir.id","_chem_comp_chir_atom.chir_id"],"_item.category_id":["chem_comp_chir","chem_comp_chir_atom"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_comp_chir_atom.chir_id"],"_item_linked.parent_name":["_chem_comp_chir.id"],"_item_type.code":["code"]},"_chem_comp_chir.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_chir.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_chir.number_atoms_all":{"_item_description.description":["              The total number of atoms bonded to the atom specified by\n               _chem_comp_chir.atom_id."],"_item.name":["_chem_comp_chir.number_atoms_all"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_comp_chir.number_atoms_nh":{"_item_description.description":["              The number of non-hydrogen atoms bonded to the atom specified by\n               _chem_comp_chir.atom_id."],"_item.name":["_chem_comp_chir.number_atoms_nh"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_comp_chir.volume_flag":{"_item_description.description":["              A flag to indicate whether a chiral volume should match the\n               standard value in both magnitude and sign, or in magnitude only."],"_item.name":["_chem_comp_chir.volume_flag"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["sign","nosign"],"_item_enumeration.detail":["match magnitude and sign","match magnitude only"]},"_chem_comp_chir.volume_three":{"_item_description.description":["              The chiral volume, V~c~, for chiral centres that involve a chiral\n               atom bonded to three non-hydrogen atoms and one hydrogen atom.\n\n               V~c~ = V1 * (V2 X V3)\n\n               V1 = the vector distance from the atom specified by\n                    _chem_comp_chir.atom_id to the first atom in the\n                    CHEM_COMP_CHIR_ATOM list\n               V2 = the vector distance from the atom specified by\n                    _chem_comp_chir.atom_id to the second atom in the\n                    CHEM_COMP_CHIR_ATOM list\n               V3 = the vector distance from the atom specified by\n                    _chem_comp_chir.atom_id to the third atom in the\n                    CHEM_COMP_CHIR_ATOM list\n               *  = the vector dot product\n               X  = the vector cross product"],"_item.name":["_chem_comp_chir.volume_three"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_related.related_name":["_chem_comp_chir.volume_three_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_cubed"]},"_chem_comp_chir.volume_three_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_chir.volume_three."],"_item.name":["_chem_comp_chir.volume_three_esd"],"_item.category_id":["chem_comp_chir"],"_item.mandatory_code":["no"],"_item_related.related_name":["_chem_comp_chir.volume_three"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms_cubed"]},"chem_comp_chir_atom":{"_category.description":["              Data items in the CHEM_COMP_CHIR_ATOM category enumerate the\n               atoms bonded to a chiral atom within a chemical component."],"_category.id":["chem_comp_chir_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_chir_atom.chir_id","_chem_comp_chir_atom.atom_id","_chem_comp_chir_atom.comp_id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_chir_atom.comp_id\n    _chem_comp_chir_atom.chir_id\n    _chem_comp_chir_atom.atom_id\n      phe  1  N\n      phe  1  C\n      phe  1  CB\n      val  1  N\n      val  1  C\n      val  1  CB\n   # - - - - data truncated for brevity - - - -"]},"_chem_comp_chir_atom.atom_id":{"_item_description.description":["              The ID of an atom bonded to the chiral atom.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_chir_atom.atom_id"],"_item.mandatory_code":["yes"]},"_chem_comp_chir_atom.chir_id":{"_item_description.description":["              This data item is a pointer to _chem_comp_chir.id in the\n               CHEM_COMP_CHIR category."],"_item.name":["_chem_comp_chir_atom.chir_id"],"_item.mandatory_code":["yes"]},"_chem_comp_chir_atom.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the\n               CHEM_COMP category."],"_item.name":["_chem_comp_chir_atom.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_chir_atom.dev":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of the position of this atom from the plane defined by\n               all of the atoms in the plane."],"_item.name":["_chem_comp_chir_atom.dev"],"_item.category_id":["chem_comp_chir_atom"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_comp_link":{"_category.description":["              Data items in the CHEM_COMP_LINK category give details about\n               the links between chemical components."],"_category.id":["chem_comp_link"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_link.link_id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_comp_link.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the\n               CHEM_LINK category."],"_item.name":["_chem_comp_link.link_id"],"_item.mandatory_code":["yes"]},"_chem_comp_link.details":{"_item_description.description":["              A description of special aspects of a link between\n               chemical components in the structure."],"_item.name":["_chem_comp_link.details"],"_item.category_id":["chem_comp_link"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_chem_comp_link.type_comp_1":{"_item_description.description":["              The type of the first of the two components joined by the\n               link.\n\n               This data item is a pointer to _chem_comp.type in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_link.type_comp_1"],"_item.mandatory_code":["yes"]},"_chem_comp_link.type_comp_2":{"_item_description.description":["              The type of the second of the two components joined by the\n               link.\n\n               This data item is a pointer to _chem_comp.type in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_link.type_comp_2"],"_item.mandatory_code":["yes"]},"chem_comp_plane":{"_category.description":["              Data items in the CHEM_COMP_PLANE category provide identifiers\n               for the planes in a chemical component.  The atoms in the plane\n               are specified in the CHEM_COMP_PLANE_ATOM category."],"_category.id":["chem_comp_plane"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_plane.comp_id","_chem_comp_plane.id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_plane.comp_id\n    _chem_comp_plane.id\n      phe  phe1"]},"_chem_comp_plane.id":{"_item_description.description":["              The value of _chem_comp_plane.id must uniquely identify a record\n               in the CHEM_COMP_PLANE list."],"_item.name":["_chem_comp_plane.id","_chem_comp_plane_atom.plane_id"],"_item.category_id":["chem_comp_plane","chem_comp_plane_atom"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_comp_plane_atom.plane_id"],"_item_linked.parent_name":["_chem_comp_plane.id"],"_item_type.code":["code"]},"_chem_comp_plane.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_plane.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_plane.number_atoms_all":{"_item_description.description":["              The total number of atoms in the plane."],"_item.name":["_chem_comp_plane.number_atoms_all"],"_item.category_id":["chem_comp_plane"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_comp_plane.number_atoms_nh":{"_item_description.description":["              The number of non-hydrogen atoms in the plane."],"_item.name":["_chem_comp_plane.number_atoms_nh"],"_item.category_id":["chem_comp_plane"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"chem_comp_plane_atom":{"_category.description":["              Data items in the CHEM_COMP_PLANE_ATOM category enumerate the\n               atoms in a plane within a chemical component."],"_category.id":["chem_comp_plane_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_plane_atom.plane_id","_chem_comp_plane_atom.atom_id","_chem_comp_plane_atom.comp_id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_plane_atom.plane_id\n    _chem_comp_plane_atom.comp_id\n    _chem_comp_plane_atom.atom_id\n      phe1  phe  CB\n      phe1  phe  CG\n      phe1  phe  CD1\n      phe1  phe  CE1\n      phe1  phe  CZ\n      phe1  phe  CE2\n      phe1  phe  CD2"]},"_chem_comp_plane_atom.atom_id":{"_item_description.description":["              The ID of an atom involved in the plane.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_plane_atom.atom_id"],"_item.mandatory_code":["yes"]},"_chem_comp_plane_atom.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_plane_atom.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_plane_atom.plane_id":{"_item_description.description":["              This data item is a pointer to _chem_comp_plane.id in the\n               CHEM_COMP_PLANE category."],"_item.name":["_chem_comp_plane_atom.plane_id"],"_item.mandatory_code":["yes"]},"_chem_comp_plane_atom.dist_esd":{"_item_description.description":["              This data item is the standard deviation of the\n               out-of-plane distance for this atom."],"_item.name":["_chem_comp_plane_atom.dist_esd"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_comp_tor":{"_category.description":["              Data items in the CHEM_COMP_TOR category record details about\n               the torsion angles in a chemical component. As torsion angles\n               can have more than one target value, the target values are\n               specified in the CHEM_COMP_TOR_VALUE category."],"_category.id":["chem_comp_tor"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_tor.comp_id","_chem_comp_tor.id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_tor.comp_id\n    _chem_comp_tor.id\n    _chem_comp_tor.atom_id_1\n    _chem_comp_tor.atom_id_2\n    _chem_comp_tor.atom_id_3\n    _chem_comp_tor.atom_id_4\n      phe  phe_chi1   N    CA   CB   CG\n      phe  phe_chi2   CA   CB   CG   CD1\n      phe  phe_ring1  CB   CG   CD1  CE1\n      phe  phe_ring2  CB   CG   CD2  CE2\n      phe  phe_ring3  CG   CD1  CE1  CZ\n      phe  phe_ring4  CD1  CE1  CZ   CE2\n      phe  phe_ring5  CE1  CZ   CE2  CD2"]},"_chem_comp_tor.atom_id_1":{"_item_description.description":["              The ID of the first of the four atoms that define the torsion\n               angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_tor.atom_id_1"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_tor.atom_id_2","_chem_comp_tor.atom_id_3","_chem_comp_tor.atom_id_4"]},"_chem_comp_tor.atom_id_2":{"_item_description.description":["              The ID of the second of the four atoms that define the torsion\n               angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_tor.atom_id_2"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_tor.atom_id_1","_chem_comp_tor.atom_id_3","_chem_comp_tor.atom_id_4"]},"_chem_comp_tor.atom_id_3":{"_item_description.description":["              The ID of the third of the four atoms that define the torsion\n               angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_tor.atom_id_3"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_tor.atom_id_1","_chem_comp_tor.atom_id_2","_chem_comp_tor.atom_id_4"]},"_chem_comp_tor.atom_id_4":{"_item_description.description":["              The ID of the fourth of the four atoms that define the torsion\n               angle.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_tor.atom_id_4"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_comp_tor.atom_id_1","_chem_comp_tor.atom_id_2","_chem_comp_tor.atom_id_3"]},"_chem_comp_tor.id":{"_item_description.description":["              The value of _chem_comp_tor.id must uniquely identify a\n               record in the CHEM_COMP_TOR list."],"_item.name":["_chem_comp_tor.id","_chem_comp_tor_value.tor_id"],"_item.category_id":["chem_comp_tor","chem_comp_tor_value"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_comp_tor_value.tor_id"],"_item_linked.parent_name":["_chem_comp_tor.id"],"_item_type.code":["code"]},"_chem_comp_tor.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_chem_comp_tor.comp_id"],"_item.mandatory_code":["yes"]},"chem_comp_tor_value":{"_category.description":["              Data items in the CHEM_COMP_TOR_VALUE category record details\n               about the target values for the torsion angles enumerated in the\n               CHEM_COMP_TOR list. Target values may be specified as angles\n               in degrees, as a distance between the first and fourth atoms, or\n               both."],"_category.id":["chem_comp_tor_value"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_comp_tor_value.tor_id","_chem_comp_tor_value.comp_id"],"_category_group.id":["inclusive_group","chem_comp_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _chem_comp_tor_value.tor_id\n    _chem_comp_tor_value.comp_id\n    _chem_comp_tor_value.angle\n    _chem_comp_tor_value.dist\n      phe_chi1   phe  -60.0  2.88\n      phe_chi1   phe  180.0  3.72\n      phe_chi1   phe   60.0  2.88\n      phe_chi2   phe   90.0  3.34\n      phe_chi2   phe  -90.0  3.34\n      phe_ring1  phe  180.0  3.75\n      phe_ring2  phe  180.0  3.75\n      phe_ring3  phe    0.0  2.80\n      phe_ring4  phe    0.0  2.80\n      phe_ring5  phe    0.0  2.80"]},"_chem_comp_tor_value.comp_id":{"_item_description.description":["              This data item is a pointer to _chem_comp_atom.comp_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_chem_comp_tor_value.comp_id"],"_item.mandatory_code":["yes"]},"_chem_comp_tor_value.tor_id":{"_item_description.description":["              This data item is a pointer to _chem_comp_tor.id in the\n               CHEM_COMP_TOR category."],"_item.name":["_chem_comp_tor_value.tor_id"],"_item.mandatory_code":["yes"]},"_chem_comp_tor_value.angle":{"_item_description.description":["              A value that should be taken as a potential target value for the\n               torsion angle associated with the specified atoms, expressed in\n               degrees."],"_item.name":["_chem_comp_tor_value.angle"],"_item.category_id":["chem_comp_tor_value"],"_item.mandatory_code":["yes"],"_item_range.maximum":["180.0","180.0","-180.0"],"_item_range.minimum":["180.0","-180.0","-180.0"],"_item_related.related_name":["_chem_comp_tor_value.angle_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_chem_comp_tor_value.angle_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_tor_value.angle."],"_item.name":["_chem_comp_tor_value.angle_esd"],"_item.category_id":["chem_comp_tor_value"],"_item.mandatory_code":["yes"],"_item_range.maximum":["180.0","180.0","-180.0"],"_item_range.minimum":["180.0","-180.0","-180.0"],"_item_related.related_name":["_chem_comp_tor_value.angle"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_chem_comp_tor_value.dist":{"_item_description.description":["              A value that should be taken as a potential target value for the\n               torsion angle associated with the specified atoms, expressed as\n               the distance between the atoms specified by\n               _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the\n               referenced record in the CHEM_COMP_TOR list. Note that the\n               torsion angle cannot be fully specified by a distance (for\n               instance, a torsion angle of -60  degree will yield the same\n               distance as a 60 degree angle). However, the distance\n               specification can be useful for refinement in situations\n               in which the angle is already close to the desired value."],"_item.name":["_chem_comp_tor_value.dist"],"_item.category_id":["chem_comp_tor_value"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_tor_value.dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_comp_tor_value.dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_tor_value.dist."],"_item.name":["_chem_comp_tor_value.dist_esd"],"_item.category_id":["chem_comp_tor_value"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_comp_tor_value.dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_link":{"_category.description":["              Data items in the CHEM_LINK category give details about\n               the links between chemical components."],"_category.id":["chem_link"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link.id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link.id":{"_item_description.description":["              The value of _chem_link.id must uniquely identify each\n               item in the CHEM_LINK list."],"_item.name":["_chem_link.id","_chem_link_angle.link_id","_chem_link_bond.link_id","_chem_link_chir.link_id","_chem_link_plane.link_id","_chem_link_tor.link_id","_chem_comp_link.link_id","_entity_link.link_id"],"_item.category_id":["chem_link","chem_link_angle","chem_link_bond","chem_link_chir","chem_link_plane","chem_link_tor","chem_comp_link","entity_link"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_chem_link_angle.link_id","_chem_link_bond.link_id","_chem_link_chir.link_id","_chem_link_plane.link_id","_chem_link_tor.link_id","_chem_comp_link.link_id","_entity_link.link_id"],"_item_linked.parent_name":["_chem_link.id","_chem_link.id","_chem_link.id","_chem_link.id","_chem_link.id","_chem_link.id","_chem_link.id"],"_item_type.code":["code"],"_item_examples.case":["peptide","oligosaccharide 1,4","DNA"]},"_chem_link.details":{"_item_description.description":["              A description of special aspects of a link between\n               chemical components in the structure."],"_item.name":["_chem_link.details"],"_item.category_id":["chem_link"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"chem_link_angle":{"_category.description":["              Data items in the CHEM_LINK_ANGLE category record details\n               about angles in a link between chemical components."],"_category.id":["chem_link_angle"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_angle.link_id","_chem_link_angle.atom_id_1","_chem_link_angle.atom_id_2","_chem_link_angle.atom_id_3"],"_category_group.id":["inclusive_group","chem_link_group"],"_category_examples.detail":["\n    Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47,\n                392-400] as interpreted by J. P. Priestle (1995). Consistent\n                Stereochemical Dictionaries for Refinement and Model\n                Building. CCP4 Daresbury Study Weekend,\n                DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury\n                Laboratory."],"_category_examples.case":["\n    loop_\n    _chem_link_angle.link_id\n    _chem_link_angle.value_angle\n    _chem_link_angle.value_angle_esd\n    _chem_link_angle.atom_id_1\n    _chem_link_angle.atom_1_comp_id\n    _chem_link_angle.atom_id_2\n    _chem_link_angle.atom_2_comp_id\n    _chem_link_angle.atom_id_3\n    _chem_link_angle.atom_3_comp_id\n     PEPTIDE  111.2  2.8  N  1  CA 1  C  1\n     PEPTIDE  120.8  1.7  CA 1  C  1  O  1\n     PEPTIDE  116.2  2.0  CA 1  C  1  N  2\n     PEPTIDE  123.0  1.6  O  1  C  1  N  2\n     PEPTIDE  121.7  1.8  C  1  N  2  CA 2"]},"_chem_link_angle.atom_1_comp_id":{"_item_description.description":["              This data item indicates whether atom 1 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_angle.atom_1_comp_id"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_angle.atom_2_comp_id","_chem_link_angle.atom_3_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_angle.atom_2_comp_id":{"_item_description.description":["              This data item indicates whether atom 2 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_angle.atom_2_comp_id"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_angle.atom_1_comp_id","_chem_link_angle.atom_3_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_angle.atom_3_comp_id":{"_item_description.description":["              This data item indicates whether atom 3 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_angle.atom_3_comp_id"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_angle.atom_1_comp_id","_chem_link_angle.atom_2_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_angle.atom_id_1":{"_item_description.description":["              The ID of the first of the three atoms that define the angle.\n\n               An atom with this ID must exist in the component of the type\n               specified by _chem_comp_link.type_comp_1 (or\n               _chem_comp_link.type_comp_2, where the appropriate data item\n               is indicated by the value of _chem_comp_angle.atom_1_comp_id)."],"_item.name":["_chem_link_angle.atom_id_1"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_angle.atom_id_2","_chem_link_angle.atom_id_3"],"_item_type.code":["code"]},"_chem_link_angle.atom_id_2":{"_item_description.description":["              The ID of the second of the three atoms that define the angle.\n               The second atom is taken to be the apex of the angle.\n\n               An atom with this ID must exist in the component of the type\n               specified by _chem_comp_link.type_comp_1 (or\n               _chem_comp_link.type_comp_2, where the appropriate data item\n               is indicated by the value of _chem_comp_angle.atom_2_comp_id)."],"_item.name":["_chem_link_angle.atom_id_2"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_angle.atom_id_1","_chem_link_angle.atom_id_3"],"_item_type.code":["code"]},"_chem_link_angle.atom_id_3":{"_item_description.description":["              The ID of the third of the three atoms that define the angle.\n\n               An atom with this ID must exist in the component of the type\n               specified by _chem_comp_link.type_comp_1 (or\n               _chem_comp_link.type_comp_2, where the appropriate data item\n              is indicated by the value of _chem_comp_angle.atom_3_comp_id)."],"_item.name":["_chem_link_angle.atom_id_3"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_angle.atom_id_1","_chem_link_angle.atom_id_2"],"_item_type.code":["code"]},"_chem_link_angle.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the CHEM_LINK\n               category."],"_item.name":["_chem_link_angle.link_id"],"_item.mandatory_code":["yes"]},"_chem_link_angle.value_angle":{"_item_description.description":["              The value that should be taken as the target value for the angle\n               associated with the specified atoms, expressed in degrees."],"_item.name":["_chem_link_angle.value_angle"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_chem_link_angle.value_angle_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_chem_link_angle.value_angle_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_link_angle.value_angle."],"_item.name":["_chem_link_angle.value_angle_esd"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_related.related_name":["_chem_link_angle.value_angle"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_chem_link_angle.value_dist":{"_item_description.description":["              The value that should be taken as the target value for the angle\n               associated with the specified atoms, expressed as the distance\n               between the atoms specified by _chem_comp_angle.atom_id_1 and\n               _chem_comp_angle.atom_id_3."],"_item.name":["_chem_link_angle.value_dist"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_angle.value_dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_link_angle.value_dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_comp_angle.value_dist."],"_item.name":["_chem_link_angle.value_dist_esd"],"_item.category_id":["chem_link_angle"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_angle.value_dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_link_bond":{"_category.description":["              Data items in the CHEM_LINK_BOND category record details about\n               bonds in a link between components in the chemical structure."],"_category.id":["chem_link_bond"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_bond.link_id","_chem_link_bond.atom_id_1","_chem_link_bond.atom_id_2"],"_category_group.id":["inclusive_group","chem_link_group"],"_category_examples.detail":["\n    Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47,\n                392-400] as interpreted by J. P. Priestle (1995). Consistent\n                Stereochemical Dictionaries for Refinement and Model\n                Building. CCP4 Daresbury Study Weekend,\n                DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury\n                Laboratory."],"_category_examples.case":["\n    loop_\n    _chem_link_bond.link_id\n    _chem_link_bond.value_dist\n    _chem_link_bond.value_dist_esd\n    _chem_link_bond.atom_id_1\n    _chem_link_bond.atom_1_comp_id\n    _chem_link_bond.atom_id_2\n    _chem_link_bond.atom_2_comp_id\n     PEPTIDE  1.458  0.019  N  1  CA 1\n     PEPTIDE  1.525  0.021  CA 1  C  1\n     PEPTIDE  1.329  0.014  C  1  N  2\n     PEPTIDE  1.231  0.020  C  1  O  1"]},"_chem_link_bond.atom_1_comp_id":{"_item_description.description":["              This data item indicates whether atom 1 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_bond.atom_1_comp_id"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_bond.atom_2_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_bond.atom_2_comp_id":{"_item_description.description":["              This data item indicates whether atom 2 is found in the first\n               or the second of the two chemical components connected by\n               the link."],"_item.name":["_chem_link_bond.atom_2_comp_id"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_bond.atom_1_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_bond.atom_id_1":{"_item_description.description":["              The ID of the first of the two atoms that define the bond.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the\n               linkage sense."],"_item.name":["_chem_link_bond.atom_id_1"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_bond.atom_id_2"],"_item_type.code":["code"]},"_chem_link_bond.atom_id_2":{"_item_description.description":["              The ID of the second of the two atoms that define the bond.\n\n               As this data item does not point to a specific atom in a\n               specific component, it is not a child in the linkage sense."],"_item.name":["_chem_link_bond.atom_id_2"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_bond.atom_id_1"],"_item_type.code":["code"]},"_chem_link_bond.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the CHEM_LINK\n               category."],"_item.name":["_chem_link_bond.link_id"],"_item.mandatory_code":["yes"]},"_chem_link_bond.value_dist":{"_item_description.description":["              The value that should be taken as the target for the chemical\n               bond associated with the specified atoms, expressed as a\n               distance."],"_item.name":["_chem_link_bond.value_dist"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_bond.value_dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_link_bond.value_dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_link_bond.value_dist."],"_item.name":["_chem_link_bond.value_dist_esd"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_bond.value_dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_chem_link_bond.value_order":{"_item_description.description":["              The value that should be taken as the target for the chemical\n               bond associated with the specified atoms, expressed as a bond\n               order."],"_item.name":["_chem_link_bond.value_order"],"_item.category_id":["chem_link_bond"],"_item.mandatory_code":["no"],"_item_default.value":["sing"],"_item_type.code":["ucode"],"_item_enumeration.value":["sing","doub","trip","quad","arom","poly","delo","pi"],"_item_enumeration.detail":["single bond","double bond","triple bond","quadruple bond","aromatic bond","polymeric bond","delocalized double bond","pi bond"]},"chem_link_chir":{"_category.description":["              Data items in the CHEM_LINK_CHIR category provide details about\n               the chiral centres in a link between two chemical components.\n               The atoms bonded to the chiral atom are specified in the\n               CHEM_LINK_CHIR_ATOM category."],"_category.id":["chem_link_chir"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_chir.link_id","_chem_link_chir.id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_chir.atom_comp_id":{"_item_description.description":["              This data item indicates whether the chiral atom is found in the\n               first or the second of the two components connected by the\n               link."],"_item.name":["_chem_link_chir.atom_comp_id"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_chir.atom_id":{"_item_description.description":["              The ID of the atom that is a chiral centre.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_chir.atom_id"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_chem_link_chir.atom_config":{"_item_description.description":["              The chiral configuration of the atom that is a chiral centre."],"_item.name":["_chem_link_chir.atom_config"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["R","S"],"_item_enumeration.detail":["absolute configuration R","absolute configuration S"]},"_chem_link_chir.id":{"_item_description.description":["              The value of _chem_link_chir.id must uniquely identify a record\n               in the CHEM_LINK_CHIR list."],"_item.name":["_chem_link_chir.id","_chem_link_chir_atom.chir_id"],"_item.category_id":["chem_link_chir","chem_link_chir_atom"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_link_chir_atom.chir_id"],"_item_linked.parent_name":["_chem_link_chir.id"],"_item_type.code":["code"]},"_chem_link_chir.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the CHEM_LINK\n               category."],"_item.name":["_chem_link_chir.link_id"],"_item.mandatory_code":["yes"]},"_chem_link_chir.number_atoms_all":{"_item_description.description":["              The total number of atoms bonded to the atom specified by\n               _chem_link_chir.atom_id."],"_item.name":["_chem_link_chir.number_atoms_all"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_link_chir.number_atoms_nh":{"_item_description.description":["              The number of non-hydrogen atoms bonded to the atom specified by\n               _chem_link_chir.atom_id."],"_item.name":["_chem_link_chir.number_atoms_nh"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_link_chir.volume_flag":{"_item_description.description":["              A flag to indicate whether a chiral volume should match the\n               standard value in both magnitude and sign, or in magnitude only."],"_item.name":["_chem_link_chir.volume_flag"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["sign","nosign"],"_item_enumeration.detail":["match magnitude and sign","match magnitude only"]},"_chem_link_chir.volume_three":{"_item_description.description":["              The chiral volume, V(c), for chiral centres that involve a chiral\n               atom bonded to three non-hydrogen atoms and one hydrogen atom.\n\n               V~c~ = V1 * (V2 X V3)\n\n               V1 = the vector distance from the atom specified by\n                    _chem_link_chir.atom_id to the first atom in the\n                    CHEM_LINK_CHIR_ATOM list\n               V2 = the vector distance from the atom specified by\n                    _chem_link_chir.atom_id to the second atom in the\n                    CHEM_LINK_CHIR_ATOM list\n               V3 = the vector distance from the atom specified by\n                    _chem_link_chir.atom_id to the third atom in the\n                    CHEM_LINK_CHIR_ATOM list\n               *  = the vector dot product\n               X  = the vector cross product"],"_item.name":["_chem_link_chir.volume_three"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_related.related_name":["_chem_link_chir.volume_three_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms_cubed"]},"_chem_link_chir.volume_three_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_link_chir.volume_three."],"_item.name":["_chem_link_chir.volume_three_esd"],"_item.category_id":["chem_link_chir"],"_item.mandatory_code":["no"],"_item_related.related_name":["_chem_link_chir.volume_three"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms_cubed"]},"chem_link_chir_atom":{"_category.description":["              Data items in the CHEM_LINK_CHIR_ATOM category enumerate the\n               atoms bonded to a chiral atom in a link between two\n               chemical components."],"_category.id":["chem_link_chir_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_chir_atom.chir_id","_chem_link_chir_atom.atom_id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_chir_atom.atom_comp_id":{"_item_description.description":["              This data item indicates whether the atom bonded to a chiral\n               atom is found in the first or the second of the two components\n               connected by the link."],"_item.name":["_chem_link_chir_atom.atom_comp_id"],"_item.category_id":["chem_link_chir_atom"],"_item.mandatory_code":["no"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_chir_atom.atom_id":{"_item_description.description":["              The ID of an atom bonded to the chiral atom.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_chir_atom.atom_id"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_chem_link_chir_atom.chir_id":{"_item_description.description":["              This data item is a pointer to _chem_link_chir.id in the\n               CHEM_LINK_CHIR category."],"_item.name":["_chem_link_chir_atom.chir_id"],"_item.mandatory_code":["yes"]},"_chem_link_chir_atom.dev":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of the position of this atom from the plane defined by\n               all of the atoms in the plane."],"_item.name":["_chem_link_chir_atom.dev"],"_item.category_id":["chem_link_chir_atom"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chem_link_plane":{"_category.description":["              Data items in the CHEM_LINK_PLANE category provide identifiers\n               for the planes in a link between two chemical components.\n               The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM\n               category."],"_category.id":["chem_link_plane"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_plane.link_id","_chem_link_plane.id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_plane.id":{"_item_description.description":["              The value of _chem_link_plane.id must uniquely identify a record\n               in the CHEM_LINK_PLANE list."],"_item.name":["_chem_link_plane.id","_chem_link_plane_atom.plane_id"],"_item.category_id":["chem_link_plane","chem_link_plane_atom"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_link_plane_atom.plane_id"],"_item_linked.parent_name":["_chem_link_plane.id"],"_item_type.code":["code"]},"_chem_link_plane.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the CHEM_LINK\n               category."],"_item.name":["_chem_link_plane.link_id"],"_item.mandatory_code":["yes"]},"_chem_link_plane.number_atoms_all":{"_item_description.description":["              The total number of atoms in the plane."],"_item.name":["_chem_link_plane.number_atoms_all"],"_item.category_id":["chem_link_plane"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_chem_link_plane.number_atoms_nh":{"_item_description.description":["              The number of non-hydrogen atoms in the plane."],"_item.name":["_chem_link_plane.number_atoms_nh"],"_item.category_id":["chem_link_plane"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"chem_link_plane_atom":{"_category.description":["              Data items in the CHEM_LINK_PLANE_ATOM category enumerate the\n               atoms in a plane in a link between two chemical components."],"_category.id":["chem_link_plane_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_plane_atom.plane_id","_chem_link_plane_atom.atom_id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_plane_atom.atom_comp_id":{"_item_description.description":["              This data item indicates whether the atom in a plane is found in\n               the first or the second of the two components connected by the\n               link."],"_item.name":["_chem_link_plane_atom.atom_comp_id"],"_item.category_id":["chem_link_plane_atom"],"_item.mandatory_code":["no"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_plane_atom.atom_id":{"_item_description.description":["              The ID of an atom involved in the plane.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_plane_atom.atom_id"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_chem_link_plane_atom.plane_id":{"_item_description.description":["              This data item is a pointer to _chem_link_plane.id in the\n               CHEM_LINK_PLANE category."],"_item.name":["_chem_link_plane_atom.plane_id"],"_item.mandatory_code":["yes"]},"chem_link_tor":{"_category.description":["              Data items in the CHEM_LINK_TOR category record details about\n               the torsion angles in a link between two chemical components.\n               As torsion angles can have more than one target value, the\n               target values are specified in the CHEM_LINK_TOR_VALUE category."],"_category.id":["chem_link_tor"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_tor.link_id","_chem_link_tor.id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_tor.atom_1_comp_id":{"_item_description.description":["              This data item indicates whether atom 1 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_tor.atom_1_comp_id"],"_item.category_id":["chem_link_tor"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_tor.atom_2_comp_id","_chem_link_tor.atom_3_comp_id","_chem_link_tor.atom_4_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_tor.atom_2_comp_id":{"_item_description.description":["              This data item indicates whether atom 2 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_tor.atom_2_comp_id"],"_item.category_id":["chem_link_tor"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_tor.atom_1_comp_id","_chem_link_tor.atom_3_comp_id","_chem_link_tor.atom_4_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_tor.atom_3_comp_id":{"_item_description.description":["              This data item indicates whether atom 3 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_tor.atom_3_comp_id"],"_item.category_id":["chem_link_tor"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_tor.atom_1_comp_id","_chem_link_tor.atom_2_comp_id","_chem_link_tor.atom_4_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_tor.atom_4_comp_id":{"_item_description.description":["              This data item indicates whether atom 4 is found in the first\n               or the second of the two components connected by the link."],"_item.name":["_chem_link_tor.atom_4_comp_id"],"_item.category_id":["chem_link_tor"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_chem_link_tor.atom_1_comp_id","_chem_link_tor.atom_2_comp_id","_chem_link_tor.atom_3_comp_id"],"_item_enumeration.value":["1","2"],"_item_enumeration.detail":["the atom is in component 1","the atom is in component 2"],"_item_type.code":["ucode"]},"_chem_link_tor.atom_id_1":{"_item_description.description":["              The ID of the first of the four atoms that define the torsion\n               angle.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_tor.atom_id_1"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_tor.atom_id_2","_chem_link_tor.atom_id_3","_chem_link_tor.atom_id_4"],"_item_type.code":["code"]},"_chem_link_tor.atom_id_2":{"_item_description.description":["              The ID of the second of the four atoms that define the torsion\n               angle.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_tor.atom_id_2"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_tor.atom_id_1","_chem_link_tor.atom_id_3","_chem_link_tor.atom_id_4"],"_item_type.code":["code"]},"_chem_link_tor.atom_id_3":{"_item_description.description":["              The ID of the third of the four atoms that define the torsion\n               angle.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_tor.atom_id_3"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_tor.atom_id_1","_chem_link_tor.atom_id_2","_chem_link_tor.atom_id_4"],"_item_type.code":["code"]},"_chem_link_tor.atom_id_4":{"_item_description.description":["              The ID of the fourth of the four atoms that define the torsion\n               angle.\n\n               As this data item does not point to a specific atom in a\n               specific chemical component, it is not a child in the linkage\n               sense."],"_item.name":["_chem_link_tor.atom_id_4"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_chem_link_tor.atom_id_1","_chem_link_tor.atom_id_2","_chem_link_tor.atom_id_3"],"_item_type.code":["code"]},"_chem_link_tor.id":{"_item_description.description":["              The value of _chem_link_tor.id must uniquely identify a\n               record in the CHEM_LINK_TOR list."],"_item.name":["_chem_link_tor.id","_chem_link_tor_value.tor_id"],"_item.category_id":["chem_link_tor","chem_link_tor_value"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_chem_link_tor_value.tor_id"],"_item_linked.parent_name":["_chem_link_tor.id"],"_item_type.code":["code"]},"_chem_link_tor.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the CHEM_LINK\n               category."],"_item.name":["_chem_link_tor.link_id"],"_item.mandatory_code":["yes"]},"chem_link_tor_value":{"_category.description":["              Data items in the CHEM_LINK_TOR_VALUE category record details\n               about the target values for the torsion angles enumerated in the\n               CHEM_LINK_TOR list. Target values may be specified as angles\n               in degrees, as a distance between the first and fourth atoms, or\n               both."],"_category.id":["chem_link_tor_value"],"_category.mandatory_code":["no"],"_category_key.name":["_chem_link_tor_value.tor_id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_chem_link_tor_value.tor_id":{"_item_description.description":["              This data item is a pointer to _chem_link_tor.id in the\n               CHEM_LINK_TOR category."],"_item.name":["_chem_link_tor_value.tor_id"],"_item.mandatory_code":["yes"]},"_chem_link_tor_value.angle":{"_item_description.description":["              A value that should be taken as a potential target value for the\n               torsion angle associated with the specified atoms, expressed in\n               degrees."],"_item.name":["_chem_link_tor_value.angle"],"_item.category_id":["chem_link_tor_value"],"_item.mandatory_code":["yes"],"_item_range.maximum":["180.0","180.0","-180.0"],"_item_range.minimum":["180.0","-180.0","-180.0"],"_item_related.related_name":["_chem_link_tor_value.angle_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_chem_link_tor_value.angle_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_link_tor_value.angle."],"_item.name":["_chem_link_tor_value.angle_esd"],"_item.category_id":["chem_link_tor_value"],"_item.mandatory_code":["yes"],"_item_range.maximum":["180.0","180.0","-180.0"],"_item_range.minimum":["180.0","-180.0","-180.0"],"_item_related.related_name":["_chem_link_tor_value.angle"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_chem_link_tor_value.dist":{"_item_description.description":["              A value that should be taken as a potential target value for the\n               torsion angle associated with the specified atoms, expressed as\n               the distance between the atoms specified by\n               _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the\n               referenced record in the CHEM_LINK_TOR list. Note that the\n               torsion angle cannot be fully specified by a distance (for\n               instance, a torsion angle of -60 degree will yield the same\n               distance as a 60 degree angle). However, the distance\n               specification can be useful for refinement in situations in\n               which the angle is already close to the desired value."],"_item.name":["_chem_link_tor_value.dist"],"_item.category_id":["chem_link_tor_value"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_tor_value.dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_chem_link_tor_value.dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _chem_link_tor_value.dist."],"_item.name":["_chem_link_tor_value.dist_esd"],"_item.category_id":["chem_link_tor_value"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_chem_link_tor_value.dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"chemical":{"_category.description":["              Data items in the CHEMICAL category would not in general be\n               used in a macromolecular CIF. See instead the ENTITY data\n               items.\n\n               Data items in the CHEMICAL category record details about the\n               composition and chemical properties of the compounds. The\n               formula data items must agree with those that specify the\n               density, unit-cell and Z values."],"_category.id":["chemical"],"_category.mandatory_code":["no"],"_category_key.name":["_chemical.entry_id"],"_category_group.id":["inclusive_group","chemical_group"],"_category_examples.detail":["\n    Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan\n                [Acta Cryst. (1996), C52, 765-767]."],"_category_examples.case":["\n    _chemical.entry_id        '9597gaus'\n    _chemical.name_systematic\n      trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)"]},"_chemical.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_chemical.entry_id"],"_item.mandatory_code":["yes"]},"_chemical.compound_source":{"_item_description.description":["              Description of the source of the compound under study, or of the\n               parent  molecule if a simple derivative is studied. This includes\n               the place of discovery for minerals or the actual source of a\n               natural product."],"_item.name":["_chemical.compound_source"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_compound_source"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["From Norilsk (USSR)","Extracted from the bark of Cinchona Naturalis"]},"_chemical.melting_point":{"_item_description.description":["              The temperature in kelvins at which the crystalline solid changes\n               to a liquid."],"_item.name":["_chemical.melting_point"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_melting_point"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"_chemical.name_common":{"_item_description.description":["              Trivial name by which the compound is commonly known."],"_item.name":["_chemical.name_common"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_name_common"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["1-bromoestradiol"]},"_chemical.name_mineral":{"_item_description.description":["              Mineral name accepted by the International Mineralogical\n               Association. Use only for natural minerals. See also\n               _chemical.compound_source."],"_item.name":["_chemical.name_mineral"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_name_mineral"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["chalcopyrite"]},"_chemical.name_structure_type":{"_item_description.description":["              Commonly used structure-type name. Usually only applied to\n               minerals or inorganic compounds."],"_item.name":["_chemical.name_structure_type"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_name_structure_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["perovskite","sphalerite","A15"]},"_chemical.name_systematic":{"_item_description.description":["              IUPAC or Chemical Abstracts full name of the compound."],"_item.name":["_chemical.name_systematic"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_name_systematic"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["1-bromoestra-1,3,5(10)-triene-3,17\\b-diol"]},"chemical_conn_atom":{"_category.description":["              Data items in the CHEMICAL_CONN_ATOM category would not, in\n               general, be used in a macromolecular CIF. See instead the\n               ENTITY data items.\n\n               Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND\n               categories record details about the two-dimensional (2D)\n               chemical structure of the molecular species. They allow\n               a 2D chemical diagram to be reconstructed for use in a\n               publication or in a database search for structural and\n               substructural relationships.\n\n               The CHEMICAL_CONN_ATOM data items provide information about the\n               chemical properties of the atoms in the structure. In cases\n               where crystallographic and molecular symmetry elements coincide,\n               they must also contain symmetry-generated atoms, so that the\n               CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always\n               describe a complete chemical entity."],"_category.id":["chemical_conn_atom"],"_category.mandatory_code":["no"],"_category_key.name":["_chemical_conn_atom.number"],"_category_group.id":["inclusive_group","chemical_group"],"_category_examples.detail":["\n    Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &\n                bin Shawkataly [Acta Cryst. (1996), C52, 951-953]."],"_category_examples.case":["\n    loop_\n    _chemical_conn_atom.number\n    _chemical_conn_atom.type_symbol\n    _chemical_conn_atom.display_x\n    _chemical_conn_atom.display_y\n    _chemical_conn_atom.NCA\n    _chemical_conn_atom.NH\n        1   S    .39  .81   1   0\n        2   S    .39  .96   2   0\n        3   N    .14  .88   3   0\n        4   C    .33  .88   3   0\n        5   C    .11  .96   2   2\n        6   C    .03  .96   2   2\n        7   C    .03  .80   2   2\n        8   C    .11  .80   2   2\n        9   S    .54  .81   1   0\n        10  S    .54  .96   2   0\n        11  N    .80  .88   3   0\n        12  C    .60  .88   3   0\n        13  C    .84  .96   2   2\n        14  C    .91  .96   2   2\n        15  C    .91  .80   2   2\n        16  C    .84  .80   2   2"]},"_chemical_conn_atom.charge":{"_item_description.description":["              The net integer charge assigned to this atom. This is the\n               formal charge assignment normally found in chemical diagrams."],"_item.name":["_chemical_conn_atom.charge"],"_item.category_id":["chemical_conn_atom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_atom_charge"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["0"],"_item_range.maximum":["8","8","-8"],"_item_range.minimum":["8","-8","-8"],"_item_type.code":["int"],"_item_examples.case":["1","-1"],"_item_examples.detail":["for an ammonium nitrogen","for a chloride ion"]},"_chemical_conn_atom.display_x":{"_item_description.description":["              The 2D Cartesian x coordinate of the position of this atom in a\n               recognizable chemical diagram. The coordinate origin is at the\n               lower left corner, the x axis is horizontal and the y axis\n               is vertical. The coordinates must lie in the range 0.0 to 1.0.\n               These coordinates can be obtained from projections of a suitable\n               uncluttered view of the molecular structure."],"_item.name":["_chemical_conn_atom.display_x"],"_item.category_id":["chemical_conn_atom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_atom_display_x"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_chemical_conn_atom.display_y"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"]},"_chemical_conn_atom.display_y":{"_item_description.description":["              The 2D Cartesian y coordinate of the position of this atom in a\n               recognizable chemical diagram. The coordinate origin is at the\n               lower left corner, the x axis is horizontal and the y axis\n               is vertical. The coordinates must lie in the range 0.0 to 1.0.\n               These coordinates can be obtained from projections of a suitable\n               uncluttered view of the molecular structure."],"_item.name":["_chemical_conn_atom.display_y"],"_item.category_id":["chemical_conn_atom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_atom_display_y"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_chemical_conn_atom.display_x"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"]},"_chemical_conn_atom.nca":{"_item_description.description":["              The number of connected atoms excluding terminal hydrogen atoms."],"_item.name":["_chemical_conn_atom.NCA"],"_item.category_id":["chemical_conn_atom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_atom_NCA"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_chemical_conn_atom.nh":{"_item_description.description":["              The total number of hydrogen atoms attached to this atom,\n               regardless of whether they are included in the refinement or\n               the ATOM_SITE list. This number is the same as\n               _atom_site.attached_hydrogens only if none of the hydrogen\n               atoms appear in the ATOM_SITE list."],"_item.name":["_chemical_conn_atom.NH"],"_item.category_id":["chemical_conn_atom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_atom_NH"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_chemical_conn_atom.number":{"_item_description.description":["              The chemical sequence number to be associated with this atom.\n               Within an ATOM_SITE list, this number must match one of\n               the _atom_site.chemical_conn_number values."],"_item.name":["_chemical_conn_atom.number","_atom_site.chemical_conn_number","_chemical_conn_bond.atom_1","_chemical_conn_bond.atom_2"],"_item.category_id":["chemical_conn_atom","atom_site","chemical_conn_bond","chemical_conn_bond"],"_item.mandatory_code":["yes","no","yes","yes"],"_item_aliases.alias_name":["_chemical_conn_atom_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_atom_site.chemical_conn_number","_chemical_conn_bond.atom_1","_chemical_conn_bond.atom_2"],"_item_linked.parent_name":["_chemical_conn_atom.number","_chemical_conn_atom.number","_chemical_conn_atom.number"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_chemical_conn_atom.type_symbol":{"_item_description.description":["              This data item is a pointer to _atom_type.symbol in the\n               ATOM_TYPE category."],"_item.name":["_chemical_conn_atom.type_symbol"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_chemical_conn_atom_type_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"chemical_conn_bond":{"_category.description":["              Data items in the CHEMICAL_CONN_BOND category would not, in\n               general, be used in a macromolecular CIF. See instead the\n               ENTITY data items.\n\n               Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND\n               categories record details about the two-dimensional (2D)\n               chemical structure of the molecular species. They allow a\n               2D chemical diagram to be reconstructed for use in a\n               publication or in a database search for structural and\n               substructural relationships.\n\n               The CHEMICAL_CONN_BOND data items specify the connections\n               between the atoms in the CHEMICAL_CONN_ATOM list and the nature\n               of the chemical bond between these atoms."],"_category.id":["chemical_conn_bond"],"_category.mandatory_code":["no"],"_category_key.name":["_chemical_conn_bond.atom_1","_chemical_conn_bond.atom_2"],"_category_group.id":["inclusive_group","chemical_group"],"_category_examples.detail":["\n    Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &\n                bin Shawkataly [Acta Cryst. (1996), C52, 951-953]."],"_category_examples.case":["\n    loop_\n    _chemical_conn_bond.atom_1\n    _chemical_conn_bond.atom_2\n    _chemical_conn_bond.type\n       4     1     doub     4     3     sing\n       4     2     sing     5     3     sing\n       6     5     sing     7     6     sing\n       8     7     sing     8     3     sing\n       10    2     sing     12    9     doub\n       12    11    sing     12    10    sing\n       13    11    sing     14    13    sing\n       15    14    sing     16    15    sing\n       16    11    sing     17    5     sing\n       18    5     sing     19    6     sing\n       20    6     sing     21    7     sing\n       22    7     sing     23    8     sing\n       24    8     sing     25    13    sing\n       26    13    sing     27    14    sing\n       28    14    sing     29    15    sing\n       30    15    sing     31    16    sing\n       32    16    sing"]},"_chemical_conn_bond.atom_1":{"_item_description.description":["              This data item is a pointer to _chemical_conn_atom.number in the\n               CHEMICAL_CONN_ATOM category."],"_item.name":["_chemical_conn_bond.atom_1"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_chemical_conn_bond_atom_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_chemical_conn_bond.atom_2"]},"_chemical_conn_bond.atom_2":{"_item_description.description":["              This data item is a pointer to _chemical_conn_atom.number in the\n               CHEMICAL_CONN_ATOM category."],"_item.name":["_chemical_conn_bond.atom_2"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_chemical_conn_bond_atom_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_chemical_conn_bond.atom_1"]},"_chemical_conn_bond.type":{"_item_description.description":["              The chemical bond type associated with the connection between\n               the two sites _chemical_conn_bond.atom_1 and\n               _chemical_conn_bond.atom_2."],"_item.name":["_chemical_conn_bond.type"],"_item.category_id":["chemical_conn_bond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_conn_bond_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["sing"],"_item_type.code":["ucode"],"_item_enumeration.value":["sing","doub","trip","quad","arom","poly","delo","pi"],"_item_enumeration.detail":["single bond","double bond","triple bond","quadruple bond","aromatic bond","polymeric bond","delocalized double bond","pi bond"]},"chemical_formula":{"_category.description":["              Data items in the CHEMICAL_FORMULA category would not, in\n               general, be used in a macromolecular CIF. See instead the\n               ENTITY data items.\n\n               Data items in the CHEMICAL_FORMULA category specify the\n               composition and chemical properties of the compound. The formula\n               data items must agree with those that specify the density,\n               unit-cell and Z values.\n\n               The following rules apply to the construction of the data items\n               _chemical_formula.analytical, _chemical_formula.structural and\n               _chemical_formula.sum. For the data item\n               _chemical_formula.moiety, the formula construction is broken up\n               into residues or moieties, i.e. groups of atoms that form a\n               molecular unit or molecular ion. The rules given below apply\n               within each moiety but different requirements apply to the way\n               that moieties are connected (see _chemical_formula.moiety).\n\n               (1) Only recognized element symbols may be used.\n\n               (2) Each element symbol is followed by a 'count' number. A count\n                  of '1' may be omitted.\n\n               (3) A space or parenthesis must separate each cluster of (element\n                  symbol + count).\n\n               (4) Where a group of elements is enclosed in parentheses, the\n                  multiplier for the group must follow the closing parenthesis.\n                  That is, all element and group multipliers are assumed to be\n                  printed as subscripted numbers. (An exception to this rule\n                  exists for _chemical_formula.moiety formulae where pre- and\n                  post-multipliers are permitted for molecular units.)\n\n               (5) Unless the elements are ordered in a manner that corresponds\n                  to their chemical structure, as in\n                  _chemical_formula.structural, the order of the elements within\n                  any group or moiety should be:  C, then H, then the other\n                  elements in alphabetical order of their symbol. This is the\n                  'Hill' system used by Chemical Abstracts. This ordering is\n                  used in _chemical_formula.moiety and _chemical_formula.sum."],"_category.id":["chemical_formula"],"_category.mandatory_code":["no"],"_category_key.name":["_chemical_formula.entry_id"],"_category_group.id":["inclusive_group","chemical_group"],"_category_examples.detail":["\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).\n                Acta Cryst. C47, 2276-2277]."],"_category_examples.case":["\n    _chemical_formula.entry_id          'TOZ'\n    _chemical_formula.moiety            'C18 H25 N O3'\n    _chemical_formula.sum               'C18 H25 N O3'\n    _chemical_formula.weight            303.40"]},"_chemical_formula.analytical":{"_item_description.description":["              Formula determined by standard chemical analysis including trace\n               elements. See the CHEMICAL_FORMULA category description for\n               rules for writing chemical formulae. Parentheses are used only\n               for standard uncertainties (estimated standard deviations)."],"_item.name":["_chemical_formula.analytical"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_analytical"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Fe2.45(2)  Ni1.60(3)  S4"]},"_chemical_formula.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_chemical_formula.entry_id"],"_item.mandatory_code":["yes"]},"_chemical_formula.iupac":{"_item_description.description":["              Formula expressed in conformance with IUPAC rules for inorganic\n               and metal-organic compounds where these conflict with the rules\n               for any other CHEMICAL_FORMULA entries. Typically used for\n               formatting a formula in accordance with journal rules. This\n               should appear in the data block in addition to the most\n               appropriate of the other CHEMICAL_FORMULA data names.\n\n               Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry.\n                    Oxford: Blackwell Scientific Publications."],"_item.name":["_chemical_formula.iupac"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_iupac"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H"]},"_chemical_formula.moiety":{"_item_description.description":["              Formula with each discrete bonded residue or ion shown as a\n               separate moiety. See the CHEMICAL_FORMULA category description\n               for rules for writing chemical formulae. In addition to the\n               general formulae requirements, the following rules apply:\n                  (1) Moieties are separated by commas ','.\n                  (2) The order of elements within a moiety follows general rule\n                     (5) in the CHEMICAL_FORMULA category description.\n                  (3) Parentheses are not used within moieties but may surround\n                     a moiety. Parentheses may not be nested.\n                  (4) Charges should be placed at the end of the moiety. The\n                     charge '+' or '-' may be preceded by a numerical multiplier\n                     and should be separated from the last (element symbol +\n                     count) by a space. Pre- or post-multipliers may be used for\n                     individual moieties."],"_item.name":["_chemical_formula.moiety"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_moiety"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["C7 H4 Cl Hg N O3 S","C12 H17 N4 O S 1+, C6 H2 N3 O7 1-","C12 H16 N2 O6, 5(H2 O1)","(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)"]},"_chemical_formula.structural":{"_item_description.description":["              See the CHEMICAL_FORMULA category description for the rules for\n               writing chemical formulae for inorganics, organometallics, metal\n               complexes etc., in which bonded groups are preserved as\n               discrete entities within parentheses, with post-multipliers as\n               required. The order of the elements should give as much\n               information as possible about the chemical structure.\n               Parentheses may be used and nested as required. This formula\n               should correspond to the structure as actually reported, i.e.\n               trace elements not included in atom-type and atom-site data\n               should not be included in this formula (see also\n               _chemical_formula.analytical)."],"_item.name":["_chemical_formula.structural"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_structural"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Ca ((Cl O3)2 O)2 (H2 O)6","(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2"]},"_chemical_formula.sum":{"_item_description.description":["              See the CHEMICAL_FORMULA category description for the rules\n               for writing chemical formulae in which all discrete bonded\n               residues and ions are summed over the constituent elements,\n               following the ordering given in general rule (5) in the\n               CHEMICAL_FORMULA category description. Parentheses are not\n               normally used."],"_item.name":["_chemical_formula.sum"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_sum"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["C18 H19 N7 O8 S"]},"_chemical_formula.weight":{"_item_description.description":["              Formula mass in daltons. This mass should correspond to the\n               formulae given under _chemical_formula.structural,\n               _chemical_formula.moiety or _chemical_formula.sum and,\n               together with the Z value and cell parameters, should\n               yield the density given as _exptl_crystal.density_diffrn."],"_item.name":["_chemical_formula.weight"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_weight"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"_chemical_formula.weight_meas":{"_item_description.description":["              Formula mass in daltons measured by a non-diffraction experiment."],"_item.name":["_chemical_formula.weight_meas"],"_item.category_id":["chemical_formula"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_chemical_formula_weight_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"citation":{"_category.description":["              Data items in the CITATION category record details about the\n               literature cited as being relevant to the contents of the data\n               block."],"_category.id":["citation"],"_category.mandatory_code":["no"],"_category_key.name":["_citation.id"],"_category_group.id":["inclusive_group","citation_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _citation.id\n    _citation.coordinate_linkage\n    _citation.title\n    _citation.country\n    _citation.journal_abbrev\n    _citation.journal_volume\n    _citation.journal_issue\n    _citation.page_first\n    _citation.page_last\n    _citation.year\n    _citation.journal_id_ASTM\n    _citation.journal_id_ISSN\n    _citation.journal_id_CSD\n    _citation.book_title\n    _citation.book_publisher\n    _citation.book_id_ISBN\n    _citation.details\n      primary  yes\n    ; Crystallographic analysis of a complex between human\n      immunodeficiency virus type 1 protease and acetyl-pepstatin\n      at 2.0-Angstroms resolution.\n    ;\n      US  'J. Biol. Chem.'  265  .  14209  14219  1990\n      HBCHA3  0021-9258  071  .  .  .\n    ; The publication that directly relates to this coordinate\n      set.\n    ;\n      2  no\n    ; Three-dimensional structure of aspartyl-protease from human\n      immunodeficiency virus HIV-1.\n    ;\n      UK  'Nature'  337  .  615  619  1989\n      NATUAS  0028-0836  006  .  .  .\n    ; Determination of the structure of the unliganded enzyme.\n    ;\n      3 no\n    ; Crystallization of the aspartylprotease from human\n      immunodeficiency virus, HIV-1.\n    ;\n      US  'J. Biol. Chem.'  264  .  1919  1921  1989\n      HBCHA3  0021-9258  071  .  .  .\n    ; Crystallization of the unliganded enzyme.\n    ;\n      4 no\n    ; Human immunodeficiency virus protease. Bacterial expression\n      and characterization of the purified aspartic protease.\n    ;\n      US  'J. Biol. Chem.'  264  .  2307  2312  1989\n      HBCHA3  0021-9258  071  .  .  .\n    ; Expression and purification of the enzyme.\n    ;"]},"_citation.abstract":{"_item_description.description":["              Abstract for the citation. This is used most when the\n               citation is extracted from a bibliographic database that\n               contains full text or abstract information."],"_item.name":["_citation.abstract"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_abstract"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_citation.abstract_id_cas":{"_item_description.description":["              The Chemical Abstracts Service (CAS) abstract identifier;\n               relevant for journal articles."],"_item.name":["_citation.abstract_id_CAS"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_abstract_id_CAS"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_citation.book_id_isbn":{"_item_description.description":["              The International Standard Book Number (ISBN) code assigned to\n               the book cited; relevant for books or book chapters."],"_item.name":["_citation.book_id_ISBN"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_book_id_ISBN"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.book_publisher":{"_item_description.description":["              The name of the publisher of the citation; relevant\n               for books or book chapters."],"_item.name":["_citation.book_publisher"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_book_publisher"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["John Wiley and Sons"]},"_citation.book_publisher_city":{"_item_description.description":["              The location of the publisher of the citation; relevant\n               for books or book chapters."],"_item.name":["_citation.book_publisher_city"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_book_publisher_city"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["London"]},"_citation.book_title":{"_item_description.description":["              The title of the book in which the citation appeared; relevant\n               for books or book chapters."],"_item.name":["_citation.book_title"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_book_title"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_citation.coordinate_linkage":{"_item_description.description":["              _citation.coordinate_linkage states whether this citation\n               is concerned with precisely the set of coordinates given in the\n               data block. If, for instance, the publication described the same\n               structure, but the coordinates had undergone further refinement\n               prior to the creation of the data block, the value of this data\n               item would be 'no'."],"_item.name":["_citation.coordinate_linkage"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_coordinate_linkage"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["citation unrelated to current coordinates","abbreviation for \"no\"","citation related to current coordinates","abbreviation for \"yes\""]},"_citation.country":{"_item_description.description":["              The country of publication; relevant for books\n               and book chapters."],"_item.name":["_citation.country"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_country"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.database_id_medline":{"_item_description.description":["              Accession number used by Medline to categorize a specific\n               bibliographic entry."],"_item.name":["_citation.database_id_Medline"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_database_id_Medline"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"],"_item_examples.case":["89064067"]},"_citation.details":{"_item_description.description":["              A description of special aspects of the relationship\n               of the contents of the data block to the literature item cited."],"_item.name":["_citation.details"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 citation relates to this precise\n                                  coordinate set","                                 citation relates to earlier low-resolution\n                                  structure","                                 citation relates to further refinement of\n                                  structure reported in citation 2"]},"_citation.id":{"_item_description.description":["              The value of _citation.id must uniquely identify a record in the\n               CITATION list.\n\n               The _citation.id 'primary' should be used to indicate the\n               citation that the author(s) consider to be the most pertinent to\n               the contents of the data block.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_citation.id","_citation_author.citation_id","_citation_editor.citation_id","_software.citation_id"],"_item.category_id":["citation","citation_author","citation_editor","software"],"_item.mandatory_code":["yes","yes","yes","no"],"_item_aliases.alias_name":["_citation_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_citation_author.citation_id","_citation_editor.citation_id","_software.citation_id"],"_item_linked.parent_name":["_citation.id","_citation.id","_citation.id"],"_item_type.code":["code"],"_item_examples.case":["primary","1","2"]},"_citation.journal_abbrev":{"_item_description.description":["              Abbreviated name of the cited journal as given in the\n               Chemical Abstracts Service Source Index."],"_item.name":["_citation.journal_abbrev"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_abbrev"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["J. Mol. Biol."]},"_citation.journal_id_astm":{"_item_description.description":["              The American Society for Testing and Materials (ASTM) code\n               assigned to the journal cited (also referred to as the CODEN\n               designator of the Chemical Abstracts Service); relevant for\n               journal articles."],"_item.name":["_citation.journal_id_ASTM"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_id_ASTM"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.journal_id_csd":{"_item_description.description":["              The Cambridge Structural Database (CSD) code assigned to the\n               journal cited; relevant for journal articles. This is also the\n               system used at the Protein Data Bank (PDB)."],"_item.name":["_citation.journal_id_CSD"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_id_CSD"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["0070"]},"_citation.journal_id_issn":{"_item_description.description":["              The International Standard Serial Number (ISSN) code assigned to\n               the journal cited; relevant for journal articles."],"_item.name":["_citation.journal_id_ISSN"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_id_ISSN"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.journal_full":{"_item_description.description":["              Full name of the cited journal; relevant for journal articles."],"_item.name":["_citation.journal_full"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_full"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Journal of Molecular Biology"]},"_citation.journal_issue":{"_item_description.description":["              Issue number of the journal cited; relevant for journal\n               articles."],"_item.name":["_citation.journal_issue"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_issue"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["2"]},"_citation.journal_volume":{"_item_description.description":["              Volume number of the journal cited; relevant for journal\n               articles."],"_item.name":["_citation.journal_volume"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_journal_volume"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["174"]},"_citation.language":{"_item_description.description":["              Language in which the cited article is written."],"_item.name":["_citation.language"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_language"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["German"]},"_citation.page_first":{"_item_description.description":["              The first page of the citation; relevant for journal\n               articles, books and book chapters."],"_item.name":["_citation.page_first"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_page_first"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.page_last":{"_item_description.description":["              The last page of the citation; relevant for journal\n               articles, books and book chapters."],"_item.name":["_citation.page_last"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_page_last"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_citation.title":{"_item_description.description":["              The title of the citation; relevant for journal articles, books\n               and book chapters."],"_item.name":["_citation.title"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_title"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Structure of diferric duck ovotransferrin\n                                  at 2.35 \\%A resolution."]},"_citation.year":{"_item_description.description":["              The year of the citation; relevant for journal articles, books\n               and book chapters."],"_item.name":["_citation.year"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_year"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"],"_item_examples.case":["1984"]},"citation_author":{"_category.description":["              Data items in the CITATION_AUTHOR category record details\n               about the authors associated with the citations in the\n               CITATION list."],"_category.id":["citation_author"],"_category.mandatory_code":["no"],"_category_key.name":["_citation_author.citation_id","_citation_author.name"],"_category_group.id":["inclusive_group","citation_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _citation_author.citation_id\n    _citation_author.ordinal\n    _citation_author.name\n      primary  1  'Fitzgerald, P.M.D.'\n      primary  2  'McKeever, B.M.'\n      primary  3  'Van Middlesworth, J.F.'\n      primary  4  'Springer, J.P.'\n      primary  5  'Heimbach, J.C.'\n      primary  6  'Leu, C.-T.'\n      primary  7  'Herber, W.K.'\n      primary  8  'Dixon, R.A.F.'\n      primary  9  'Darke, P.L.'\n      2        1  'Navia, M.A.'\n      2        2  'Fitzgerald, P.M.D.'\n      2        3  'McKeever, B.M.'\n      2        4  'Leu, C.-T.'\n      2        5  'Heimbach, J.C.'\n      2        6  'Herber, W.K.'\n      2        7  'Sigal, I.S.'\n      2        8  'Darke, P.L.'\n      2        9  'Springer, J.P.'\n      3        1  'McKeever, B.M.'\n      3        2  'Navia, M.A.'\n      3        3  'Fitzgerald, P.M.D.'\n      3        4  'Springer, J.P.'\n      3        5  'Leu, C.-T.'\n      3        6  'Heimbach, J.C.'\n      3        7  'Herber, W.K.'\n      3        8  'Sigal, I.S.'\n      3        9  'Darke, P.L.'\n      4        1  'Darke, P.L.'\n      4        2  'Leu, C.-T.'\n      4        3  'Davis, L.J.'\n      4        4  'Heimbach, J.C.'\n      4        5  'Diehl, R.E.'\n      4        6  'Hill, W.S.'\n      4        7  'Dixon, R.A.F.'\n      4        8  'Sigal, I.S.'"]},"_citation_author.citation_id":{"_item_description.description":["              This data item is a pointer to _citation.id in the CITATION\n               category."],"_item.name":["_citation_author.citation_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_citation_author_citation_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_citation_author.name":{"_item_description.description":["              Name of an author of the citation; relevant for journal\n               articles, books and book chapters.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."],"_item.name":["_citation_author.name"],"_item.category_id":["citation_author"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_citation_author_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"_citation_author.ordinal":{"_item_description.description":["              This data item defines the order of the author's name in the\n               list of authors of a citation."],"_item.name":["_citation_author.ordinal"],"_item.category_id":["citation_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_author_ordinal"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"citation_editor":{"_category.description":["              Data items in the CITATION_EDITOR category record details\n               about the editors associated with the books or book chapters\n               cited in the CITATION list."],"_category.id":["citation_editor"],"_category.mandatory_code":["no"],"_category_key.name":["_citation_editor.citation_id","_citation_editor.name"],"_category_group.id":["inclusive_group","citation_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    loop_\n    _citation_editor.citation_id\n    _citation_editor.name\n      5        'McKeever, B.M.'\n      5        'Navia, M.A.'\n      5        'Fitzgerald, P.M.D.'\n      5        'Springer, J.P.'"]},"_citation_editor.citation_id":{"_item_description.description":["              This data item is a pointer to _citation.id in the CITATION\n               category."],"_item.name":["_citation_editor.citation_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_citation_editor_citation_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_citation_editor.name":{"_item_description.description":["              Names of an editor of the citation; relevant for books and\n               book chapters.\n\n               The family name(s), followed by a comma and including any\n               dynastic components, precedes the first name(s) or initial(s)."],"_item.name":["_citation_editor.name"],"_item.category_id":["citation_editor"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_editor_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"_citation_editor.ordinal":{"_item_description.description":["              This data item defines the order of the editor's name in the\n               list of editors of a citation."],"_item.name":["_citation_editor.ordinal"],"_item.category_id":["citation_editor"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_citation_editor_ordinal"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"computing":{"_category.description":["              Data items in the COMPUTING category record details about the\n               computer programs used in the crystal structure analysis.\n\n               Data items in this category would not, in general, be used in\n               a macromolecular CIF.  The category SOFTWARE, which allows\n               a more detailed description of computer programs and\n               their attributes to be given, would be used instead."],"_category.id":["computing"],"_category.mandatory_code":["no"],"_category_key.name":["_computing.entry_id"],"_category_group.id":["inclusive_group","computing_group"],"_category_examples.detail":["\n    Example 1 - Rodr\\'iguez-Romera, Ruiz-P\\'erez & Solans [Acta\n                Cryst. (1996), C52, 1415-1417]."],"_category_examples.case":["\n    _computing.data_collection      'CAD-4 (Enraf-Nonius, 1989)'\n    _computing.cell_refinement      'CAD-4 (Enraf-Nonius, 1989)'\n    _computing.data_reduction       'CFEO (Solans, 1978)'\n    _computing.structure_solution   'SHELXS86 (Sheldrick, 1990)'\n    _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)'\n    _computing.molecular_graphics   'ORTEPII (Johnson, 1976)'\n    _computing.publication_material 'PARST (Nardelli, 1983)'"]},"_computing.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_computing.entry_id"],"_item.mandatory_code":["yes"]},"_computing.cell_refinement":{"_item_description.description":["              Software used for cell refinement.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.cell_refinement"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_cell_refinement"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["CAD4 (Enraf-Nonius, 1989)"]},"_computing.data_collection":{"_item_description.description":["              Software used for data collection.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.data_collection"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_data_collection"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["CAD4 (Enraf-Nonius, 1989)"]},"_computing.data_reduction":{"_item_description.description":["              Software used for data reduction.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.data_reduction"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_data_reduction"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)"]},"_computing.molecular_graphics":{"_item_description.description":["              Software used for molecular graphics.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.molecular_graphics"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_molecular_graphics"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["FRODO (Jones, 1986), ORTEP (Johnson, 1965)"]},"_computing.publication_material":{"_item_description.description":["              Software used for generating material for publication.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.publication_material"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_publication_material"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_computing.structure_refinement":{"_item_description.description":["              Software used for refinement of the structure.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.structure_refinement"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_structure_refinement"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["SHELX85 (Sheldrick, 1985)","X-PLOR (Brunger, 1992)"]},"_computing.structure_solution":{"_item_description.description":["              Software used for solution of the structure.\n\n               Give the program or package name and a brief reference."],"_item.name":["_computing.structure_solution"],"_item.category_id":["computing"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_computing_structure_solution"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["SHELX85 (Sheldrick, 1985)"]},"database":{"_category.description":["              Data items in the DATABASE category have been superseded by\n               data items in the DATABASE_2 category. They are included\n               here only for compliance with older CIFs."],"_category.id":["database"],"_category.mandatory_code":["no"],"_category_key.name":["_database.entry_id"],"_category_group.id":["inclusive_group","compliance_group"]},"_database.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_database.entry_id"],"_item.mandatory_code":["yes"]},"_database.journal_astm":{"_item_description.description":["              The ASTM CODEN designator for a journal as given in the Chemical\n               Source List maintained by the Chemical Abstracts Service."],"_item.name":["_database.journal_ASTM"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_database_journal_ASTM"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_database.journal_csd":{"_item_description.description":["              The journal code used in the Cambridge Structural Database."],"_item.name":["_database.journal_CSD"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_database_journal_CSD"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"database_2":{"_category.description":["              Data items in the DATABASE_2 category record details about the\n               database identifiers of the data block.\n\n               These data items are assigned by database managers and should\n               only appear in a data block if they originate from that source.\n\n               The name of this category, DATABASE_2, arose because the\n               category name DATABASE was already in use in the core CIF\n               dictionary, but was used differently from the way it needed\n               to be used in the mmCIF dictionary. Since CIF data names\n               cannot be changed once they have been adopted, a new category\n               had to be created."],"_category.id":["database_2"],"_category.mandatory_code":["no"],"_category_key.name":["_database_2.database_id","_database_2.database_code"],"_category_group.id":["inclusive_group","database_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _database_2.database_id                'PDB'\n    _database_2.database_code              '5HVP'"]},"_database_2.database_id":{"_item_description.description":["              An abbreviation that identifies the database."],"_item.name":["_database_2.database_id"],"_item.category_id":["database_2"],"_item.mandatory_code":["yes"],"_item_related.related_name":["_database.code_CAS","_database.code_CSD","_database.code_ICSD","_database.code_MDF","_database.code_NBS","_database.code_PDF"],"_item_related.function_code":["replaces","replaces","replaces","replaces","replaces","replaces"],"_item_type.code":["ucode"],"_item_enumeration.value":["CAS","CSD","ICSD","MDF","NDB","NBS","PDB","PDF","RCSB","EBI"],"_item_enumeration.detail":["                                 Chemical Abstracts","                                 Cambridge Structural Database\n                                  (organic and metal-organic compounds)","                                 Inorganic Crystal Structure Database","                                 Metals Data File (metal structures)","                                 Nucleic Acid Database","                                 NBS (NIST) Crystal Data Database\n                                  (lattice parameters)","                                 Protein Data Bank","                                 Powder Diffraction File (JCPDS/ICDD)","                         Research Collaboratory for Structural Bioinformatics","                                 European Bioinformatics Institute"]},"_database_2.database_code":{"_item_description.description":["              The code assigned by the database identified in\n               _database_2.database_id."],"_item.name":["_database_2.database_code"],"_item.category_id":["database_2"],"_item.mandatory_code":["yes"],"_item_related.related_name":["_database.code_CAS","_database.code_CSD","_database.code_ICSD","_database.code_MDF","_database.code_NBS","_database.code_PDF"],"_item_related.function_code":["replaces","replaces","replaces","replaces","replaces","replaces"],"_item_type.code":["line"],"_item_examples.case":["1ABC","ABCDEF"]},"database_pdb_caveat":{"_category.description":["              Data items in the DATABASE_PDB_CAVEAT category record details\n               about features of the data block flagged as 'caveats' by the\n               Protein Data Bank (PDB).\n\n               These data items are included only for consistency with PDB\n               format files. They should appear in a data block only if that\n               data block was created by reformatting a PDB format file."],"_category.id":["database_PDB_caveat"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_caveat.id"],"_category_group.id":["inclusive_group","database_group","pdb_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    loop_\n    _database_PDB_caveat.id\n    _database_PDB_caveat.text\n    1\n    ; THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS\n    ;\n    2\n    ; UNCORRECTABLE AT THIS TIME\n    ;"]},"_database_pdb_caveat.id":{"_item_description.description":["              A unique identifier for the PDB caveat record."],"_item.name":["_database_PDB_caveat.id"],"_item.category_id":["database_PDB_caveat"],"_item.mandatory_code":["yes"],"_item_type.code":["int"]},"_database_pdb_caveat.text":{"_item_description.description":["              The full text of the PDB caveat record."],"_item.name":["_database_PDB_caveat.text"],"_item.category_id":["database_PDB_caveat"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"database_pdb_matrix":{"_category.description":["              The DATABASE_PDB_MATRIX category provides placeholders for\n               transformation matrices and vectors used by the Protein Data\n               Bank (PDB).\n\n               These data items are included only for consistency with older\n               PDB format files. They should appear in a data block only if\n               that data block was created by reformatting a PDB format file."],"_category.id":["database_PDB_matrix"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_matrix.entry_id"],"_category_group.id":["inclusive_group","database_group","pdb_group"]},"_database_pdb_matrix.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_database_PDB_matrix.entry_id"],"_item.mandatory_code":["yes"]},"_database_pdb_matrix.origx[1][1]":{"_item_description.description":["              The [1][1] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[1][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[1][2]":{"_item_description.description":["              The [1][2] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[1][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[1][3]":{"_item_description.description":["              The [1][3] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[1][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[2][1]":{"_item_description.description":["              The [2][1] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[2][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[2][2]":{"_item_description.description":["              The [2][2] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[2][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[2][3]":{"_item_description.description":["              The [2][3] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[2][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[3][1]":{"_item_description.description":["              The [3][1] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[3][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[3][2]":{"_item_description.description":["              The [3][2] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[3][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx[3][3]":{"_item_description.description":["              The [3][3] element of the PDB ORIGX matrix."],"_item.name":["_database_PDB_matrix.origx[3][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.origx_vector[1]":{"_item_description.description":["              The [1] element of the PDB ORIGX vector."],"_item.name":["_database_PDB_matrix.origx_vector[1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_matrix.origx_vector[2]":{"_item_description.description":["              The [2] element of the PDB ORIGX vector."],"_item.name":["_database_PDB_matrix.origx_vector[2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_matrix.origx_vector[3]":{"_item_description.description":["              The [3] element of the PDB ORIGX vector."],"_item.name":["_database_PDB_matrix.origx_vector[3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[1][1]":{"_item_description.description":["              The [1][1] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[1][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[1][2]":{"_item_description.description":["              The [1][2] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[1][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[1][3]":{"_item_description.description":["              The [1][3] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[1][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[2][1]":{"_item_description.description":["              The [2][1] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[2][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[2][2]":{"_item_description.description":["              The [2][2] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[2][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[2][3]":{"_item_description.description":["              The [2][3] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[2][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[3][1]":{"_item_description.description":["              The [3][1] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[3][1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[3][2]":{"_item_description.description":["              The [3][2] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[3][2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale[3][3]":{"_item_description.description":["              The [3][3] element of the PDB SCALE matrix."],"_item.name":["_database_PDB_matrix.scale[3][3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_database_pdb_matrix.scale_vector[1]":{"_item_description.description":["              The [1] element of the PDB SCALE vector."],"_item.name":["_database_PDB_matrix.scale_vector[1]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_matrix.scale_vector[2]":{"_item_description.description":["              The [2] element of the PDB SCALE vector."],"_item.name":["_database_PDB_matrix.scale_vector[2]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_matrix.scale_vector[3]":{"_item_description.description":["              The [3] element of the PDB SCALE vector."],"_item.name":["_database_PDB_matrix.scale_vector[3]"],"_item.category_id":["database_PDB_matrix"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"database_pdb_remark":{"_category.description":["              Data items in the DATABASE_PDB_REMARK category record details\n               about the data block as archived by the Protein Data Bank (PDB).\n\n               Some data appearing in PDB REMARK records can be\n               algorithmically extracted into the appropriate data items\n               in the data block.\n\n               These data items are included only for consistency with older\n               PDB format files. They should appear in a data block only if\n               that data block was created by reformatting a PDB format file."],"_category.id":["database_PDB_remark"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_remark.id"],"_category_group.id":["inclusive_group","database_group","pdb_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _database_PDB_remark.id\n    _database_PDB_remark.text\n    3\n    ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J.\n      KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*).  THE R\n      VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION\n      RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I).\n\n      RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF\n      SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED\n      STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE\n      WEIGHTS OF THE CORRESPONDING RESTRAINTS)\n      DISTANCE RESTRAINTS (ANGSTROMS)\n      BOND DISTANCE                            0.018(0.020)\n      ANGLE DISTANCE                           0.038(0.030)\n      PLANAR 1-4 DISTANCE                      0.043(0.040)\n      PLANE RESTRAINT (ANGSTROMS)                0.015(0.020)\n      CHIRAL-CENTER RESTRAINT (ANGSTROMS**3)     0.177(0.150)\n      NON-BONDED CONTACT RESTRAINTS (ANGSTROMS)\n      SINGLE TORSION CONTACT                   0.216(0.500)\n      MULTIPLE TORSION CONTACT                 0.207(0.500)\n      POSSIBLE HYDROGEN BOND                   0.245(0.500)\n      CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES)\n      PLANAR (OMEGA)                             2.6(3.0)\n      STAGGERED                                 17.4(15.0)\n      ORTHONORMAL                               18.1(20.0)\n    ;\n    4\n    ; THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED THE\n      THE CHAIN INDICATORS *A* AND *B*.\n    ;\n    #  - - - - data truncated for brevity - - - -"]},"_database_pdb_remark.id":{"_item_description.description":["              A unique identifier for the PDB remark record."],"_item.name":["_database_PDB_remark.id"],"_item.category_id":["database_PDB_remark"],"_item.mandatory_code":["yes"],"_item_type.code":["int"]},"_database_pdb_remark.text":{"_item_description.description":["              The full text of the PDB remark record."],"_item.name":["_database_PDB_remark.text"],"_item.category_id":["database_PDB_remark"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"database_pdb_rev":{"_category.description":["              Data items in the DATABASE_PDB_REV category record details\n               about the history of the data block as archived by the Protein\n               Data Bank (PDB).\n\n               These data items are assigned by the PDB database managers and\n               should only appear in a data block if they originate from that\n               source."],"_category.id":["database_PDB_rev"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_rev.num"],"_category_group.id":["inclusive_group","database_group","pdb_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _database_PDB_rev.num\n    _database_PDB_rev.author_name\n    _database_PDB_rev.date\n    _database_PDB_rev.date_original\n    _database_PDB_rev.status\n    _database_PDB_rev.mod_type\n      1  'Fitzgerald, Paula M.D' 1991-10-15  1990-04-30\n         'full release'  0"]},"_database_pdb_rev.author_name":{"_item_description.description":["              The name of the person responsible for submitting this revision\n               to the PDB.\n\n               The family name(s) followed by a comma precedes the first\n               name(s) or initial(s)."],"_item.name":["_database_PDB_rev.author_name"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"_database_pdb_rev.date":{"_item_description.description":["              Date the PDB revision took place. Taken from the REVDAT record."],"_item.name":["_database_PDB_rev.date"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["yyyy-mm-dd"]},"_database_pdb_rev.date_original":{"_item_description.description":["              Date the entry first entered the PDB database in the form\n               yyyy-mm-dd. Taken from the PDB HEADER record."],"_item.name":["_database_PDB_rev.date_original"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["yyyy-mm-dd"],"_item_examples.case":["1980-08-21"]},"_database_pdb_rev.mod_type":{"_item_description.description":["              Taken from the REVDAT record. Refer to the Protein Data Bank\n               format description at\n            http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html\n               for details."],"_item.name":["_database_PDB_rev.mod_type"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_enumeration.value":["0","1","2","3","4","5"],"_item_enumeration.detail":["initial entry","all other types of modification","modifications to CONECT records","                                     modifications affecting the coordinates\n                                      or their transforms (CRYST1, ORIGX, SCALE,\n                                      MTRIX, TVECT, ATOM, HETATM, SIGATM\n                                      records)","\n                                   layer 1 to layer 2 revision which may affect\n                                   all record types","data uniformity processing"]},"_database_pdb_rev.num":{"_item_description.description":["              The value of _database_PDB_rev.num must uniquely and\n               sequentially identify a record in the DATABASE_PDB_REV list.\n\n               Note that this item must be a number and that modification\n               numbers are assigned in increasing numerical order."],"_item.name":["_database_PDB_rev.num","_database_PDB_rev_record.rev_num"],"_item.category_id":["database_PDB_rev","database_PDB_rev_record"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_database_PDB_rev_record.rev_num"],"_item_linked.parent_name":["_database_PDB_rev.num"],"_item_type.code":["int"]},"_database_pdb_rev.replaced_by":{"_item_description.description":["              The PDB code for a subsequent PDB entry that replaced the\n               PDB file corresponding to this data block."],"_item.name":["_database_PDB_rev.replaced_by"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["line"]},"_database_pdb_rev.replaces":{"_item_description.description":["              The PDB code for a previous PDB entry that was replaced by\n               the PDB file corresponding to this data block."],"_item.name":["_database_PDB_rev.replaces"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["line"]},"_database_pdb_rev.status":{"_item_description.description":["              The status of this revision."],"_item.name":["_database_PDB_rev.status"],"_item.category_id":["database_PDB_rev"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_enumeration.value":["in preparation","prerelease","full release","obsolete"]},"database_pdb_rev_record":{"_category.description":["              Data items in the DATABASE_PDB_REV_RECORD category record\n               details about specific record types that were changed in a\n               given revision of a PDB entry.\n\n               These data items are assigned by the PDB database managers and\n               should only appear in a data block if they originate from that\n               source."],"_category.id":["database_PDB_rev_record"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_rev_record.rev_num","_database_PDB_rev_record.type"],"_category_group.id":["inclusive_group","database_group","pdb_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    loop_\n    _database_PDB_rev_record.rev_num\n    _database_PDB_rev_record.type\n    _database_PDB_rev_record.details\n      1  CONECT\n    ; Error fix - incorrect connection between\n      atoms 2312 and 2317\n    ;\n      2  MATRIX  'For consistency with 1995-08-04 style-guide'\n      3  ORIGX   'Based on new data from author'"]},"_database_pdb_rev_record.details":{"_item_description.description":["              A description of special aspects of the revision of records in\n               this PDB entry."],"_item.name":["_database_PDB_rev_record.details"],"_item.category_id":["database_PDB_rev_record"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Based on new data from author","For consistency with 1995-08-04 style-guide","For consistency with structural class"]},"_database_pdb_rev_record.rev_num":{"_item_description.description":["              This data item is a pointer to _database_PDB_rev.num in the\n               DATABASE_PDB_REV category."],"_item.name":["_database_PDB_rev_record.rev_num"],"_item.mandatory_code":["yes"]},"_database_pdb_rev_record.type":{"_item_description.description":["              The types of records that were changed in this revision to a\n               PDB entry."],"_item.name":["_database_PDB_rev_record.type"],"_item.category_id":["database_PDB_rev_record"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["CRYST1","SCALE","MTRIX","ATOM","HETATM"]},"database_pdb_tvect":{"_category.description":["              The DATABASE_PDB_TVECT category provides placeholders for\n               the TVECT matrices and vectors used by the Protein Data\n               Bank (PDB).\n\n               These data items are included only for consistency with older\n               PDB format files. They should appear in a data block only if\n               the data block was created by reformatting a PDB format file."],"_category.id":["database_PDB_tvect"],"_category.mandatory_code":["no"],"_category_key.name":["_database_PDB_tvect.id"],"_category_group.id":["inclusive_group","database_group","pdb_group"]},"_database_pdb_tvect.details":{"_item_description.description":["              A description of special aspects of this TVECT."],"_item.name":["_database_PDB_tvect.details"],"_item.category_id":["database_PDB_tvect"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_database_pdb_tvect.id":{"_item_description.description":["              The value of _database_PDB_tvect.id must uniquely identify a\n               record in the DATABASE_PDB_TVECT list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_database_PDB_tvect.id"],"_item.category_id":["database_PDB_tvect"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_database_pdb_tvect.vector[1]":{"_item_description.description":["              The [1] element of the PDB TVECT vector."],"_item.name":["_database_PDB_tvect.vector[1]"],"_item.category_id":["database_PDB_tvect"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_tvect.vector[2]":{"_item_description.description":["              The [2] element of the PDB TVECT vector."],"_item.name":["_database_PDB_tvect.vector[2]"],"_item.category_id":["database_PDB_tvect"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_database_pdb_tvect.vector[3]":{"_item_description.description":["              The [3] element of the PDB TVECT vector."],"_item.name":["_database_PDB_tvect.vector[3]"],"_item.category_id":["database_PDB_tvect"],"_item.mandatory_code":["no"],"_item_default.value":["0.0"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"diffrn":{"_category.description":["              Data items in the DIFFRN category record details about the\n               diffraction data and their measurement."],"_category.id":["diffrn"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn.id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991).\n                Acta Cryst. C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn.id                            'Set1'\n    _diffrn.ambient_temp                   293(3)\n    _diffrn.ambient_environment\n    ; Mother liquor from the reservoir of the vapor diffusion\n      experiment, mounted in room air\n    ;\n    _diffrn.crystal_support\n    ; 0.7 mm glass capillary, sealed with dental wax\n    ;\n    _diffrn.crystal_treatment\n    ; Equilibrated in rotating anode radiation enclosure for\n      18 hours prior to beginning of data collection\n    ;","\n    _diffrn.id                            'd1'\n    _diffrn.details\n    ; \\q scan width (1.0 + 0.14tan\\q)\\%, \\q scan rate 1.2\\% per\n       min. Background counts for 5 sec on each side every scan.\n    ;\n\n    _diffrn.ambient_temp                293"]},"_diffrn.ambient_environment":{"_item_description.description":["              The gas or liquid surrounding the sample, if not air."],"_item.name":["_diffrn.ambient_environment"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_ambient_environment"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_diffrn.ambient_temp":{"_item_description.description":["              The mean temperature in kelvins at which the intensities were\n               measured."],"_item.name":["_diffrn.ambient_temp"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_ambient_temperature"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_diffrn.ambient_temp_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["kelvins"]},"_diffrn.ambient_temp_details":{"_item_description.description":["              A description of special aspects of temperature control during\n               data collection."],"_item.name":["_diffrn.ambient_temp_details"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_diffrn.ambient_temp_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _diffrn.ambient_temp."],"_item.name":["_diffrn.ambient_temp_esd"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_related.related_name":["_diffrn.ambient_temp"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"_diffrn.crystal_id":{"_item_description.description":["              This data item is a pointer to _exptl_crystal.id in the\n               EXPTL_CRYSTAL category."],"_item.name":["_diffrn.crystal_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_crystal_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_diffrn.crystal_support":{"_item_description.description":["              The physical device used to support the crystal during data\n               collection."],"_item.name":["_diffrn.crystal_support"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["glass capillary","quartz capillary","fiber","metal loop"]},"_diffrn.crystal_treatment":{"_item_description.description":["              Remarks about how the crystal was treated prior to intensity\n               measurement. Particularly relevant when intensities were\n               measured at low temperature."],"_item.name":["_diffrn.crystal_treatment"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_crystal_treatment"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["equilibrated in hutch for 24 hours","flash frozen in liquid nitrogen","slow cooled with direct air stream"]},"_diffrn.details":{"_item_description.description":["              Special details of the diffraction measurement process. Should\n               include information about source instability, crystal motion,\n               degradation and so on."],"_item.name":["_diffrn.details"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_diffrn.id":{"_item_description.description":["              This data item uniquely identifies a set of diffraction\n               data."],"_item.name":["_diffrn.id","_diffrn_detector.diffrn_id","_diffrn_measurement.diffrn_id","_diffrn_orient_matrix.diffrn_id","_diffrn_orient_refln.diffrn_id","_diffrn_radiation.diffrn_id","_diffrn_refln.diffrn_id","_diffrn_reflns.diffrn_id","_diffrn_source.diffrn_id","_diffrn_standard_refln.diffrn_id","_diffrn_standards.diffrn_id"],"_item.category_id":["diffrn","diffrn_detector","diffrn_measurement","diffrn_orient_matrix","diffrn_orient_refln","diffrn_radiation","diffrn_refln","diffrn_reflns","diffrn_source","diffrn_standard_refln","diffrn_standards"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_diffrn_detector.diffrn_id","_diffrn_measurement.diffrn_id","_diffrn_orient_matrix.diffrn_id","_diffrn_orient_refln.diffrn_id","_diffrn_radiation.diffrn_id","_diffrn_refln.diffrn_id","_diffrn_reflns.diffrn_id","_diffrn_source.diffrn_id","_diffrn_standard_refln.diffrn_id","_diffrn_standards.diffrn_id"],"_item_linked.parent_name":["_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id","_diffrn.id"],"_item_type.code":["code"]},"diffrn_attenuator":{"_category.description":["              Data items in the DIFFRN_ATTENUATOR category record details\n               about the diffraction attenuator scales employed."],"_category.id":["diffrn_attenuator"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_attenuator.code"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn_attenuator.code        1\n    _diffrn_attenuator.scale       16.976"]},"_diffrn_attenuator.code":{"_item_description.description":["              A code associated with a particular attenuator setting. This\n               code is referenced by the _diffrn_refln.attenuator_code which is\n               stored with the diffraction data. See _diffrn_attenuator.scale."],"_item.name":["_diffrn_attenuator.code"],"_item.category_id":["diffrn_attenuator"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_attenuator_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_diffrn_refln.attenuator_code"],"_item_linked.parent_name":["_diffrn_attenuator.code"],"_item_type.code":["code"]},"_diffrn_attenuator.scale":{"_item_description.description":["              The scale factor applied when an intensity measurement is\n               reduced by an attenuator identified by _diffrn_attenuator.code.\n               The measured intensity must be multiplied by this scale to\n                convert it to the same scale as unattenuated intensities."],"_item.name":["_diffrn_attenuator.scale"],"_item.category_id":["diffrn_attenuator"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_attenuator_scale"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"diffrn_detector":{"_category.description":["              Data items in the DIFFRN_DETECTOR category describe the\n               detector used to measure the scattered radiation, including\n               any analyser and post-sample collimation."],"_category.id":["diffrn_detector"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_detector.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _diffrn_detector.diffrn_id             'd1'\n    _diffrn_detector.detector              'multiwire'\n    _diffrn_detector.type                  'Siemens'"]},"_diffrn_detector.details":{"_item_description.description":["              A description of special aspects of the radiation detector."],"_item.name":["_diffrn_detector.details"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_detector_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_diffrn_detector.detector":{"_item_description.description":["              The general class of the radiation detector."],"_item.name":["_diffrn_detector.detector"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_detector","_diffrn_detector"],"_item_aliases.dictionary":["cifdic.c91","cif_core.dic"],"_item_aliases.version":["1.0","2.0"],"_item_type.code":["text"],"_item_examples.case":["photographic film","scintillation counter","CCD plate","BF~3~ counter"]},"_diffrn_detector.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_detector.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_detector.type":{"_item_description.description":["              The make, model or name of the detector device used."],"_item.name":["_diffrn_detector.type"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_detector_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"diffrn_measurement":{"_category.description":["              Data items in the DIFFRN_MEASUREMENT category record details\n               about the device used to orient and/or position the crystal\n               during data measurement and the manner in which the diffraction\n               data were measured."],"_category.id":["diffrn_measurement"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_measurement.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn_measurement.diffrn_id          'd1'\n    _diffrn_measurement.device             '3-circle camera'\n    _diffrn_measurement.device_type        'Supper model x'\n    _diffrn_measurement.device_details     'none'\n    _diffrn_measurement.method             'omega scan'\n    _diffrn_measurement.details\n    ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm,\n      detector angle 22.5 degrees\n    ;","\n    _diffrn_measurement.diffrn_id       's1'\n    _diffrn_measurement.device_type\n                              'Philips PW1100/20 diffractometer'\n    _diffrn_measurement.method          \\q/2\\q"]},"_diffrn_measurement.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_measurement.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_measurement.details":{"_item_description.description":["              A description of special aspects of the intensity measurement."],"_item.name":["_diffrn_measurement.details"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 440 frames, 0.20 degrees, 150 sec, detector\n                                  distance 12 cm, detector angle 22.5 degrees"]},"_diffrn_measurement.device":{"_item_description.description":["              The general class of  goniometer or device used to support and\n               orient the specimen."],"_item.name":["_diffrn_measurement.device"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_device"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["3-circle camera","4-circle camera","kappa-geometry camera","oscillation camera","precession camera"]},"_diffrn_measurement.device_details":{"_item_description.description":["              A description of special aspects of the device used to measure\n               the diffraction intensities."],"_item.name":["_diffrn_measurement.device_details"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_device_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 commercial goniometer modified locally to\n                                 allow for 90\\% \\t arc"]},"_diffrn_measurement.device_type":{"_item_description.description":["              The make, model or name of the measurement device\n               (goniometer) used."],"_item.name":["_diffrn_measurement.device_type"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_device_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Supper model q","Huber model r","Enraf-Nonius model s","homemade"]},"_diffrn_measurement.method":{"_item_description.description":["              Method used to measure intensities."],"_item.name":["_diffrn_measurement.method"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_method"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["profile data from theta/2theta scans"]},"_diffrn_measurement.specimen_support":{"_item_description.description":["              The physical device used to support the crystal during data\n               collection."],"_item.name":["_diffrn_measurement.specimen_support"],"_item.category_id":["diffrn_measurement"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_measurement_specimen_support"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["glass capillary","quartz capillary","fiber","metal loop"]},"diffrn_orient_matrix":{"_category.description":["              Data items in the DIFFRN_ORIENT_MATRIX category record details\n               about the orientation matrix used in the measurement of the\n               diffraction data."],"_category.id":["diffrn_orient_matrix"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_orient_matrix.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on CAD-4 diffractometer data obtained for\n                Yb(S-C5H4N)2(THF)4."],"_category_examples.case":["\n    _diffrn_orient_matrix.diffrn_id    set1\n    _diffrn_orient_matrix.type\n    ; reciprocal axis matrix, multiplies hkl vector to generate\n      diffractometer xyz vector and diffractometer angles\n    ;\n    _diffrn_orient_matrix.UB[1][1]     -0.071479\n    _diffrn_orient_matrix.UB[1][2]      0.020208\n    _diffrn_orient_matrix.UB[1][3]      0.039076\n    _diffrn_orient_matrix.UB[2][1]      0.035372\n    _diffrn_orient_matrix.UB[2][2]      0.056209\n    _diffrn_orient_matrix.UB[2][3]      0.078324\n    _diffrn_orient_matrix.UB[3][1]     -0.007470\n    _diffrn_orient_matrix.UB[3][2]      0.067854\n    _diffrn_orient_matrix.UB[3][3]     -0.017832"]},"_diffrn_orient_matrix.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_orient_matrix.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_orient_matrix.type":{"_item_description.description":["              A description of the orientation matrix type and how it should\n               be applied to define the orientation of the crystal precisely\n               with respect to the diffractometer axes."],"_item.name":["_diffrn_orient_matrix.type"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_diffrn_orient_matrix.ub[1][1]":{"_item_description.description":["              The [1][1] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[1][1]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[1][2]":{"_item_description.description":["              The [1][2] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[1][2]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[1][3]":{"_item_description.description":["              The [1][3] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[1][3]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[2][1]":{"_item_description.description":["              The [2][1] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[2][1]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_21"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[2][2]":{"_item_description.description":["              The [2][2] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[2][2]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[2][3]":{"_item_description.description":["              The [2][3] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[2][3]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[3][1]":{"_item_description.description":["              The [3][1] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[3][1]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_31"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[3][2]":{"_item_description.description":["              The [3][2] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[3][2]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_32"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_orient_matrix.ub[3][3]":{"_item_description.description":["              The [3][3] element of the 3x3 matrix that defines the dimensions\n               of the reciprocal cell and its orientation with respect to the\n               local  diffractometer axes. See also _diffrn_orient_matrix.type."],"_item.name":["_diffrn_orient_matrix.UB[3][3]"],"_item.category_id":["diffrn_orient_matrix"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_matrix_UB_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"diffrn_orient_refln":{"_category.description":["              Data items in the DIFFRN_ORIENT_REFLN category record details\n               about the reflections that define the orientation matrix used in\n               the measurement of the diffraction intensities."],"_category.id":["diffrn_orient_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_orient_refln.diffrn_id","_diffrn_orient_refln.index_h","_diffrn_orient_refln.index_k","_diffrn_orient_refln.index_l"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on CAD-4 diffractometer data obtained for\n                Yb(S-C5H4N)2(THF)4."],"_category_examples.case":["\n    _diffrn_orient_refln.diffrn_id     myset1\n    _diffrn_orient_refln.index_h       2\n    _diffrn_orient_refln.index_k       0\n    _diffrn_orient_refln.index_l       2\n    _diffrn_orient_refln.angle_chi     -28.45\n    _diffrn_orient_refln.angle_kappa   -11.32\n    _diffrn_orient_refln.angle_omega   5.33\n    _diffrn_orient_refln.angle_phi     101.78\n    _diffrn_orient_refln.angle_psi     0.00\n    _diffrn_orient_refln.angle_theta   10.66\n    # ... data abbreviated  ..."]},"_diffrn_orient_refln.angle_chi":{"_item_description.description":["              Diffractometer angle chi of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices\n               in the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_chi"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_chi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_kappa","_diffrn_orient_refln.angle_omega","_diffrn_orient_refln.angle_phi","_diffrn_orient_refln.angle_psi","_diffrn_orient_refln.angle_theta"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.angle_kappa":{"_item_description.description":["              Diffractometer angle kappa of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices\n               in the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_kappa"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_kappa"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_chi","_diffrn_orient_refln.angle_omega","_diffrn_orient_refln.angle_phi","_diffrn_orient_refln.angle_psi","_diffrn_orient_refln.angle_theta"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.angle_omega":{"_item_description.description":["              Diffractometer angle omega of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices in\n               the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_omega"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_omega"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_chi","_diffrn_orient_refln.angle_kappa","_diffrn_orient_refln.angle_phi","_diffrn_orient_refln.angle_psi","_diffrn_orient_refln.angle_theta"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.angle_phi":{"_item_description.description":["              Diffractometer angle phi of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices\n               in the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_phi"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_phi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_chi","_diffrn_orient_refln.angle_kappa","_diffrn_orient_refln.angle_omega","_diffrn_orient_refln.angle_psi","_diffrn_orient_refln.angle_theta"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.angle_psi":{"_item_description.description":["              Diffractometer angle psi of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices\n               in the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_psi"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_psi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_chi","_diffrn_orient_refln.angle_kappa","_diffrn_orient_refln.angle_omega","_diffrn_orient_refln.angle_phi","_diffrn_orient_refln.angle_theta"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.angle_theta":{"_item_description.description":["              Diffractometer angle theta of a reflection used to\n               define the orientation matrix in degrees. See\n               _diffrn_orient_matrix.UB[][] and the Miller indices\n               in the DIFFRN_ORIENT_REFLN category."],"_item.name":["_diffrn_orient_refln.angle_theta"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_orient_refln_angle_theta"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.angle_chi","_diffrn_orient_refln.angle_kappa","_diffrn_orient_refln.angle_omega","_diffrn_orient_refln.angle_phi","_diffrn_orient_refln.angle_psi"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_orient_refln.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_orient_refln.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_orient_refln.index_h":{"_item_description.description":["              Miller index h of a reflection used to define the orientation\n               matrix."],"_item.name":["_diffrn_orient_refln.index_h"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_orient_refln_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.index_k","_diffrn_orient_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_orient_refln.index_k":{"_item_description.description":["              Miller index k of a reflection used to define the orientation\n               matrix."],"_item.name":["_diffrn_orient_refln.index_k"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_orient_refln_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.index_h","_diffrn_orient_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_orient_refln.index_l":{"_item_description.description":["              Miller index l of a reflection used to define the orientation\n               matrix."],"_item.name":["_diffrn_orient_refln.index_l"],"_item.category_id":["diffrn_orient_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_orient_refln_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_orient_refln.index_h","_diffrn_orient_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"diffrn_radiation":{"_category.description":["              Data items in the DIFFRN_RADIATION category describe\n               the radiation used in measuring the diffraction intensities,\n               its collimation and monochromatization before the sample.\n\n               Post-sample treatment of the beam is described by data\n               items in the DIFFRN_DETECTOR category.\n"],"_category.id":["diffrn_radiation"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_radiation.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn_radiation.diffrn_id          'set1'\n\n    _diffrn_radiation.collimation        '0.3 mm double pinhole'\n    _diffrn_radiation.monochromator      'graphite'\n    _diffrn_radiation.type               'Cu K\\a'\n    _diffrn_radiation.wavelength_id       1","\n    _diffrn_radiation.wavelength_id    1\n    _diffrn_radiation.type             'Cu K\\a'\n    _diffrn_radiation.monochromator    'graphite'"]},"_diffrn_radiation.collimation":{"_item_description.description":["              The collimation or focusing applied to the radiation."],"_item.name":["_diffrn_radiation.collimation"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_collimation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["0.3 mm double-pinhole","0.5 mm","focusing mirrors"]},"_diffrn_radiation.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_radiation.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_radiation.filter_edge":{"_item_description.description":["              Absorption edge in angstroms of the radiation filter used."],"_item.name":["_diffrn_radiation.filter_edge"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_filter_edge"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_diffrn_radiation.inhomogeneity":{"_item_description.description":["              Half-width in millimetres of the incident beam in the\n               direction perpendicular to the diffraction plane."],"_item.name":["_diffrn_radiation.inhomogeneity"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_inhomogeneity"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_diffrn_radiation.monochromator":{"_item_description.description":["              The method used to obtain monochromatic radiation. If a mono-\n               chromator crystal is used, the material and the indices of the\n               Bragg reflection are specified."],"_item.name":["_diffrn_radiation.monochromator"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_monochromator"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Zr filter","Ge 220","none","equatorial mounted graphite"]},"_diffrn_radiation.polarisn_norm":{"_item_description.description":["              The angle in degrees, as viewed from the specimen, between the\n               perpendicular component of the polarization and the diffraction\n               plane. See _diffrn_radiation.polarisn_ratio."],"_item.name":["_diffrn_radiation.polarisn_norm"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_polarisn_norm"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_radiation.polarisn_ratio":{"_item_description.description":["              Polarization ratio of the diffraction beam incident on the\n               crystal. This is the ratio of the perpendicularly polarized\n               to the parallel-polarized component of the radiation. The\n               perpendicular component forms an angle of\n               _diffrn_radiation.polarisn_norm to the normal to the\n               diffraction plane of the sample (i.e. the plane containing\n               the incident and reflected beams)."],"_item.name":["_diffrn_radiation.polarisn_ratio"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_polarisn_ratio"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_diffrn_radiation.probe":{"_item_description.description":["             The nature of the radiation used (i.e. the name of the\n              subatomic particle or the region of the electromagnetic\n              spectrum). It is strongly recommended that this information\n              is given, so that the probe radiation can be simply determined."],"_item.name":["_diffrn_radiation.probe"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_probe"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_enumeration.value":["x-ray","neutron","electron","gamma"]},"_diffrn_radiation.type":{"_item_description.description":["              The nature of the radiation. This is typically a description\n               of the X-ray wavelength in Siegbahn notation."],"_item.name":["_diffrn_radiation.type"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["CuK\\a","Cu K\\a~1~","Cu K-L~2,3~","white-beam"]},"_diffrn_radiation.xray_symbol":{"_item_description.description":["              The IUPAC symbol for the X-ray wavelength for the probe\n               radiation."],"_item.name":["_diffrn_radiation.xray_symbol"],"_item.category_id":["diffrn_radiation"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_xray_symbol"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_enumeration.value":["K-L~3~","K-L~2~","K-M~3~","K-L~2,3~"],"_item_enumeration.detail":["K\\a~1~ in older Siegbahn notation","K\\a~2~ in older Siegbahn notation","K\\b~1~ in older Siegbahn notation","use where K-L~3~ and K-L~2~ are not resolved"]},"_diffrn_radiation.wavelength_id":{"_item_description.description":["              This data item is a pointer to _diffrn_radiation_wavelength.id\n               in the DIFFRN_RADIATION_WAVELENGTH category."],"_item.name":["_diffrn_radiation.wavelength_id"],"_item.mandatory_code":["yes"]},"diffrn_radiation_wavelength":{"_category.description":["              Data items in the DIFFRN_RADIATION_WAVELENGTH category\n               describe the wavelength of the radiation used to measure the\n               diffraction intensities. Items may be looped to identify\n               and assign weights to distinct components of a\n               polychromatic beam."],"_category.id":["diffrn_radiation_wavelength"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_radiation_wavelength.id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _diffrn_radiation_wavelength.id                    1\n    _diffrn_radiation_wavelength.wavelength            1.54\n    _diffrn_radiation_wavelength.wt                    1.0"]},"_diffrn_radiation_wavelength.id":{"_item_description.description":["              The code identifying each value of\n               _diffrn_radiation_wavelength.wavelength.\n               Items in the DIFFRN_RADIATION_WAVELENGTH category are looped\n               when multiple wavelengths are used.\n\n               This code is used to link with the DIFFRN_REFLN category.\n               The _diffrn_refln.wavelength_id codes must match one of\n               the codes defined in this category."],"_item.name":["_diffrn_radiation_wavelength.id","_diffrn_radiation.wavelength_id","_diffrn_refln.wavelength_id","_refln.wavelength_id"],"_item.category_id":["diffrn_radiation_wavelength","diffrn_radiation","diffrn_refln","refln"],"_item.mandatory_code":["yes","yes","yes","yes"],"_item_aliases.alias_name":["_diffrn_radiation_wavelength_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_diffrn_radiation.wavelength_id","_diffrn_refln.wavelength_id","_refln.wavelength_id"],"_item_linked.parent_name":["_diffrn_radiation_wavelength.id","_diffrn_radiation_wavelength.id","_diffrn_radiation_wavelength.id"],"_item_type.code":["code"],"_item_examples.case":["x1","x2","neut"]},"_diffrn_radiation_wavelength.wavelength":{"_item_description.description":["              The radiation wavelength in angstroms."],"_item.name":["_diffrn_radiation_wavelength.wavelength"],"_item.category_id":["diffrn_radiation_wavelength"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_radiation_wavelength"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_diffrn_radiation_wavelength.wt":{"_item_description.description":["              The relative weight of a wavelength identified by the code\n               _diffrn_radiation_wavelength.id in the list of wavelengths."],"_item.name":["_diffrn_radiation_wavelength.wt"],"_item.category_id":["diffrn_radiation_wavelength"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_wavelength_wt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1.0"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"]},"diffrn_refln":{"_category.description":["              Data items in the DIFFRN_REFLN category record details about\n               the intensities in the diffraction data set\n               identified by _diffrn_refln.diffrn_id.\n\n               The DIFFRN_REFLN data items refer to individual intensity\n               measurements and must be included in looped lists.\n\n               The DIFFRN_REFLNS data items specify the parameters that apply\n               to all intensity  measurements in the particular diffraction\n               data set identified by _diffrn_reflns.diffrn_id."],"_category.id":["diffrn_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_refln.diffrn_id","_diffrn_refln.id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on CAD-4 diffractometer data obtained for\n                Yb(S-C5H4N)2(THF)4  for data set 'set1' reflection 1102."],"_category_examples.case":["\n    _diffrn_refln.diffrn_id            set1\n    _diffrn_refln.id                   1102\n    _diffrn_refln.wavelength_id        Cu1fixed\n    _diffrn_refln.angle_chi            32.21\n    _diffrn_refln.angle_kappa          20.12\n    _diffrn_refln.angle_omega          11.54\n    _diffrn_refln.angle_phi            176.02\n    _diffrn_refln.angle_psi            0.00\n    _diffrn_refln.angle_theta          23.08\n    _diffrn_refln.attenuator_code      'Ni.005'\n    _diffrn_refln.counts_bg_1          22\n    _diffrn_refln.counts_bg_2          25\n    _diffrn_refln.counts_net           3450\n    _diffrn_refln.counts_peak          321\n    _diffrn_refln.counts_total         3499\n    _diffrn_refln.detect_slit_horiz    0.04\n    _diffrn_refln.detect_slit_vert     0.02\n    _diffrn_refln.elapsed_time         1.00\n    _diffrn_refln.index_h              4\n    _diffrn_refln.index_k              0\n    _diffrn_refln.index_l              2\n    _diffrn_refln.intensity_net        202.56\n    _diffrn_refln.intensity_sigma      2.18\n    _diffrn_refln.scale_group_code     A24\n    _diffrn_refln.scan_mode            om\n    _diffrn_refln.scan_mode_backgd     mo\n    _diffrn_refln.scan_rate            1.2\n    _diffrn_refln.scan_time_backgd     900.00\n    _diffrn_refln.scan_width           1.0\n    _diffrn_refln.sint_over_lambda     0.25426\n    _diffrn_refln.standard_code        1\n    _diffrn_refln.wavelength           1.54184"]},"_diffrn_refln.angle_chi":{"_item_description.description":["              The diffractometer angle chi of a reflection in degrees. This\n               angle corresponds to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_chi"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_chi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.angle_kappa":{"_item_description.description":["              The diffractometer angle kappa of a reflection in degrees. This\n               angle corresponds to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_kappa"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_kappa"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.angle_omega":{"_item_description.description":["              The diffractometer angle omega of a reflection in degrees. This\n               angle corresponds to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_omega"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_omega"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.angle_phi":{"_item_description.description":["              The diffractometer angle phi of a reflection in degrees. This\n               angle corresponds to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_phi"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_phi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.angle_psi":{"_item_description.description":["              The diffractometer angle psi of a reflection in degrees. This\n               angle corresponds  to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_psi"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_psi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.angle_theta":{"_item_description.description":["              The diffractometer angle theta of a reflection in degrees. This\n               angle corresponds  to the specified orientation matrix\n               and the original measured cell before any subsequent cell\n               transformations."],"_item.name":["_diffrn_refln.angle_theta"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_angle_theta"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.attenuator_code":{"_item_description.description":["              The code identifying the attenuator setting for this reflection.\n               This code must match one of the _diffrn_attenuator.code values."],"_item.name":["_diffrn_refln.attenuator_code"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_attenuator_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_diffrn_refln.counts_bg_1":{"_item_description.description":["              The diffractometer counts for the measurement of the background\n               before the peak."],"_item.name":["_diffrn_refln.counts_bg_1"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_counts_bg_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_refln.counts_bg_2":{"_item_description.description":["              The diffractometer counts for the measurement of the background\n               after the peak."],"_item.name":["_diffrn_refln.counts_bg_2"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_counts_bg_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_refln.counts_net":{"_item_description.description":["              The diffractometer counts for the measurement of net counts after\n               background removal."],"_item.name":["_diffrn_refln.counts_net"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_counts_net"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_refln.counts_peak":{"_item_description.description":["              The diffractometer counts for the measurement of counts for the\n               peak scan or position."],"_item.name":["_diffrn_refln.counts_peak"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_counts_peak"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_refln.counts_total":{"_item_description.description":["              The diffractometer counts for the measurement of total counts\n               (background plus peak)."],"_item.name":["_diffrn_refln.counts_total"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_counts_total"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_refln.detect_slit_horiz":{"_item_description.description":["              Total slit aperture in degrees in the diffraction plane."],"_item.name":["_diffrn_refln.detect_slit_horiz"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_detect_slit_horiz"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.detect_slit_vert":{"_item_description.description":["              Total slit aperture in degrees perpendicular to the\n               diffraction plane."],"_item.name":["_diffrn_refln.detect_slit_vert"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_detect_slit_vert"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_refln.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_refln.elapsed_time":{"_item_description.description":["              Elapsed time in minutes from the start of the diffraction\n               experiment to the measurement of this intensity."],"_item.name":["_diffrn_refln.elapsed_time"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_elapsed_time"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["minutes"]},"_diffrn_refln.id":{"_item_description.description":["              The value of _diffrn_refln.id must uniquely identify the\n               reflection in the data set identified by the item\n              _diffrn_refln.diffrn_id.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_diffrn_refln.id"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_diffrn_refln.index_h":{"_item_description.description":["              Miller index h of a reflection. The values of\n               the Miller indices in the DIFFRN_REFLN category need not match\n               the values of the Miller indices in the REFLN category if a\n               transformation of the original measured cell has taken place.\n               Details of the cell transformation are given in\n               _diffrn_reflns.reduction_process. See also\n               _diffrn_reflns.transf_matrix[][]."],"_item.name":["_diffrn_refln.index_h"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_refln.index_h","_diffrn_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_refln.index_k":{"_item_description.description":["              Miller index k of a reflection. The values of\n               the Miller indices in the DIFFRN_REFLN category need not match\n               the values of the Miller indices in the REFLN category if a\n               transformation of the original measured cell has taken place.\n               Details of the cell transformation are given in\n               _diffrn_reflns.reduction_process. See also\n               _diffrn_reflns.transf_matrix[][]."],"_item.name":["_diffrn_refln.index_k"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_refln.index_h","_diffrn_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_refln.index_l":{"_item_description.description":["              Miller index l of a reflection. The values of\n               the Miller indices in the DIFFRN_REFLN category need not match\n               the values of the Miller indices in the REFLN category if a\n               transformation of the original measured cell has taken place.\n               Details of the cell transformation are given in\n               _diffrn_reflns.reduction_process. See also\n               _diffrn_reflns.transf_matrix[][]."],"_item.name":["_diffrn_refln.index_l"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_refln.index_h","_diffrn_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_refln.intensity_net":{"_item_description.description":["              Net intensity calculated from the diffraction counts after the\n               attenuator and standard scales have been applied."],"_item.name":["_diffrn_refln.intensity_net"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_intensity_net"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["float"]},"_diffrn_refln.intensity_sigma":{"_item_description.description":["              Standard uncertainty (estimated standard deviation) of the\n               intensity calculated from the diffraction counts after the\n               attenuator and standard scales have been applied."],"_item.name":["_diffrn_refln.intensity_sigma"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_intensity_sigma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["float"]},"_diffrn_refln.scale_group_code":{"_item_description.description":["              The code identifying the scale applying to this reflection.\n\n               This data item is a pointer to _diffrn_scale_group.code in the\n               DIFFRN_SCALE_GROUP category."],"_item.name":["_diffrn_refln.scale_group_code"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_scale_group_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_diffrn_refln.scan_mode":{"_item_description.description":["              The code identifying the mode of scanning for measurements\n               using a diffractometer.\n               See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd."],"_item.name":["_diffrn_refln.scan_mode"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_scan_mode"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["om","ot","q"],"_item_enumeration.detail":["omega scan","omega/2theta scan","Q scans (arbitrary reciprocal directions)"]},"_diffrn_refln.scan_mode_backgd":{"_item_description.description":["              The code identifying the mode of scanning a reflection to\n               measure the background intensity."],"_item.name":["_diffrn_refln.scan_mode_backgd"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_scan_mode_backgd"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["st","mo"],"_item_enumeration.detail":["stationary counter background","moving counter background"]},"_diffrn_refln.scan_rate":{"_item_description.description":["              The rate of scanning a reflection in degrees per minute\n               to measure the intensity."],"_item.name":["_diffrn_refln.scan_rate"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_scan_rate"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees_per_minute"]},"_diffrn_refln.scan_time_backgd":{"_item_description.description":["              The time spent measuring each background in seconds."],"_item.name":["_diffrn_refln.scan_time_backgd"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_scan_time_backgd"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["seconds"]},"_diffrn_refln.scan_width":{"_item_description.description":["              The scan width in degrees of the scan mode defined by the code\n               _diffrn_refln.scan_mode."],"_item.name":["_diffrn_refln.scan_width"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_scan_width"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_refln.sint_over_lambda":{"_item_description.description":["              The (sin theta)/lambda value in reciprocal angstroms for this\n               reflection."],"_item.name":["_diffrn_refln.sint_over_lambda"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_sint/lambda"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["reciprocal_angstroms"]},"_diffrn_refln.standard_code":{"_item_description.description":["              The code identifying that this reflection was measured as a\n               standard intensity.\n\n               This data item is a pointer to _diffrn_standard_refln.code in the\n               DIFFRN_STANDARD_REFLN category."],"_item.name":["_diffrn_refln.standard_code"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_standard_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_diffrn_refln.wavelength":{"_item_description.description":["              The mean wavelength in angstroms of the radiation used to measure\n               the intensity of this reflection. This is an important parameter\n               for data collected using energy-dispersive detectors or the\n               Laue method."],"_item.name":["_diffrn_refln.wavelength"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_refln_wavelength"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_diffrn_refln.wavelength_id":{"_item_description.description":["              This data item is a pointer to _diffrn_radiation.wavelength_id in\n               the DIFFRN_RADIATION category."],"_item.name":["_diffrn_refln.wavelength_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_refln_wavelength_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"diffrn_reflns":{"_category.description":["              Data items in the DIFFRN_REFLNS category record details about\n               the set of intensities measured in the diffraction experiment.\n\n               The DIFFRN_REFLN data items refer to individual intensity\n               measurements and must be included in looped lists.\n\n               The DIFFRN_REFLNS data items specify the parameters that apply\n               to all intensity measurements in a diffraction data set."],"_category.id":["diffrn_reflns"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_reflns.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"]},"_diffrn_reflns.av_r_equivalents":{"_item_description.description":["              The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent\n               reflections used to calculate the average intensity av(I). The\n               avdel(I) term is the average absolute difference between av(I)\n               and the individual symmetry-equivalent intensities."],"_item.name":["_diffrn_reflns.av_R_equivalents"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_av_R_equivalents"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_diffrn_reflns.av_sigmai_over_neti":{"_item_description.description":["              Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections."],"_item.name":["_diffrn_reflns.av_sigmaI_over_netI"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_av_sigmaI/netI"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_diffrn_reflns.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_reflns.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_reflns.limit_h_max":{"_item_description.description":["              The maximum value of the Miller index h for the\n               reflection data specified by _diffrn_refln.index_h."],"_item.name":["_diffrn_reflns.limit_h_max"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_h_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.limit_h_min":{"_item_description.description":["              The minimum value of the Miller index h for the\n               reflection data specified by _diffrn_refln.index_h."],"_item.name":["_diffrn_reflns.limit_h_min"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_h_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.limit_k_max":{"_item_description.description":["              The maximum value of the Miller index k for the\n               reflection data specified by _diffrn_refln.index_k."],"_item.name":["_diffrn_reflns.limit_k_max"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_k_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.limit_k_min":{"_item_description.description":["              The minimum value of the Miller index k for the\n               reflection data specified by _diffrn_refln.index_k."],"_item.name":["_diffrn_reflns.limit_k_min"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_k_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.limit_l_max":{"_item_description.description":["              The maximum value of the Miller index l for the\n               reflection data specified by _diffrn_refln.index_l."],"_item.name":["_diffrn_reflns.limit_l_max"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_l_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.limit_l_min":{"_item_description.description":["              The minimum value of the Miller index l for the\n               reflection data specified by _diffrn_refln.index_l."],"_item.name":["_diffrn_reflns.limit_l_min"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_limit_l_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_diffrn_reflns.number":{"_item_description.description":["              The total number of measured intensities, excluding reflections\n               that are classified as systematically absent."],"_item.name":["_diffrn_reflns.number"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_reflns.reduction_process":{"_item_description.description":["              A description of the process used to reduce the intensity data\n               into structure-factor magnitudes."],"_item.name":["_diffrn_reflns.reduction_process"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_reduction_process"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["data averaged using Fisher test"]},"_diffrn_reflns.theta_max":{"_item_description.description":["              Maximum theta angle in degrees for the measured diffraction\n               intensities."],"_item.name":["_diffrn_reflns.theta_max"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_theta_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_reflns.theta_min":{"_item_description.description":["              Minimum theta angle in degrees for the measured diffraction\n               intensities."],"_item.name":["_diffrn_reflns.theta_min"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_theta_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["90.0","90.0","0.0"],"_item_range.minimum":["90.0","0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_diffrn_reflns.transf_matrix[1][1]":{"_item_description.description":["              The [1][1] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[1][1]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_11"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[1][2]":{"_item_description.description":["              The [1][2] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[1][2]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_12"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[1][3]":{"_item_description.description":["              The [1][3] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[1][3]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_13"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[2][1]":{"_item_description.description":["              The [2][1] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[2][1]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_21"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[2][2]":{"_item_description.description":["              The [2][2] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[2][2]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_22"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[2][3]":{"_item_description.description":["              The [2][3] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[2][3]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_23"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[3][1]":{"_item_description.description":["              The [3][1] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[3][1]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_31"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[3][2]":{"_item_description.description":["              The [3][2] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[3][2]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_32"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_diffrn_reflns.transf_matrix[3][3]":{"_item_description.description":["              The [3][3] element of the 3x3 matrix used to transform Miller\n               indices in the DIFFRN_REFLN category into the Miller indices in\n               the REFLN category."],"_item.name":["_diffrn_reflns.transf_matrix[3][3]"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_reflns_transf_matrix_33"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"diffrn_scale_group":{"_category.description":["              Data items in the DIFFRN_SCALE_GROUP category record details\n               of the scaling factors applied to place all intensities in the\n               reflection lists on a common scale.\n               Scaling groups might, for example, correspond to each film in a\n               multi-film data set or each crystal in a multi-crystal data set."],"_category.id":["diffrn_scale_group"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_scale_group.code"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on CAD-4 diffractometer data obtained for\n                Yb(S-C5H4N)2(THF)4."],"_category_examples.case":["\n    _diffrn_scale_group.code        A24\n    _diffrn_scale_group.I_net       1.021"]},"_diffrn_scale_group.code":{"_item_description.description":["              The value of _diffrn_scale_group.code must uniquely identify a\n               record in the DIFFRN_SCALE_GROUP list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_diffrn_scale_group.code","_diffrn_refln.scale_group_code"],"_item.category_id":["diffrn_scale_group","diffrn_refln"],"_item.mandatory_code":["yes","yes"],"_item_aliases.alias_name":["_diffrn_scale_group_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_diffrn_refln.scale_group_code"],"_item_linked.parent_name":["_diffrn_scale_group.code"],"_item_type.code":["code"],"_item_examples.case":["1","2","c1","c2"]},"_diffrn_scale_group.i_net":{"_item_description.description":["              The scale for a specific measurement group which is to be\n               multiplied with the net intensity to place all intensities\n               in the DIFFRN_REFLN or REFLN list on a common scale."],"_item.name":["_diffrn_scale_group.I_net"],"_item.category_id":["diffrn_scale_group"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_scale_group_I_net"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"diffrn_source":{"_category.description":["              Data items in the DIFFRN_SOURCE category record details of\n               the source of radiation used in the diffraction experiment."],"_category.id":["diffrn_source"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_source.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _diffrn_source.diffrn_id       's1'\n    _diffrn_source.source          'rotating anode'\n    _diffrn_source.type            'Rigaku RU-200'\n    _diffrn_source.power           50\n    _diffrn_source.current        180\n    _diffrn_source.size            '8mm x 0.4 mm broad-focus'"]},"_diffrn_source.current":{"_item_description.description":["              The current in milliamperes at which the radiation source\n               was operated."],"_item.name":["_diffrn_source.current"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_current"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["milliamperes"]},"_diffrn_source.details":{"_item_description.description":["              A description of special aspects of the radiation source used."],"_item.name":["_diffrn_source.details"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_diffrn_source.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_source.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_source.power":{"_item_description.description":["              The power in kilowatts at which the radiation source\n               was operated."],"_item.name":["_diffrn_source.power"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_power"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["kilowatts"]},"_diffrn_source.size":{"_item_description.description":["              The dimensions of the source as viewed from the sample."],"_item.name":["_diffrn_source.size"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_size"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["8mm x 0.4 mm fine-focus","broad focus"]},"_diffrn_source.source":{"_item_description.description":["              The general class of the radiation source."],"_item.name":["_diffrn_source.source"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_radiation_source","_diffrn_source"],"_item_aliases.dictionary":["cifdic.c91","cif_core.dic"],"_item_aliases.version":["1.0","2.0"],"_item_type.code":["text"],"_item_examples.case":["sealed X-ray tube","nuclear reactor","spallation source","electron microscope","rotating-anode X-ray tube","synchrotron"]},"_diffrn_source.target":{"_item_description.description":["              The chemical element symbol for the X-ray target\n               (usually the anode) used to generate X-rays.\n               This can also be used for spallation sources."],"_item.name":["_diffrn_source.target"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_target"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"],"_item_enumeration.value":["H","He","Li","Be","B","C","N","O","F","Ne","Na","Mg","Al","Si","P","S","Cl","Ar","K","Ca","Sc","Ti","V","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr","Rb","Sr","Y","Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I","Xe","Cs","Ba","La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu","Hf","Ta","W","Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn","Fr","Ra","Ac","Th","Pa","U","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No","Lr"]},"_diffrn_source.type":{"_item_description.description":["              The make, model or name of the source of radiation."],"_item.name":["_diffrn_source.type"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["NSLS beamline X8C","Rigaku RU200"]},"_diffrn_source.voltage":{"_item_description.description":["              The voltage in kilovolts at which the radiation source was\n               operated."],"_item.name":["_diffrn_source.voltage"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_source_voltage"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["kilovolts"]},"diffrn_standard_refln":{"_category.description":["              Data items in the DIFFRN_STANDARD_REFLN category record details\n               about the reflections treated as standards during the measurement\n               of a set of diffraction intensities.\n\n               Note that these are the individual standard reflections, not the\n               results of the analysis of the standard reflections."],"_category.id":["diffrn_standard_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_standard_refln.diffrn_id","_diffrn_standard_refln.code"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    loop_\n    _diffrn_standard_refln.diffrn_id\n    _diffrn_standard_refln.code\n    _diffrn_standard_refln.index_h\n    _diffrn_standard_refln.index_k\n    _diffrn_standard_refln.index_l\n     s1 1  3  2  4\n     s1 1  1  9  1\n     s1 1  3  0 10"]},"_diffrn_standard_refln.code":{"_item_description.description":["              The code identifying a reflection measured as a standard\n               reflection with the indices _diffrn_standard_refln.index_h,\n               _diffrn_standard_refln.index_k and\n               _diffrn_standard_refln.index_l. This is the same code as the\n               _diffrn_refln.standard_code in the DIFFRN_REFLN list."],"_item.name":["_diffrn_standard_refln.code","_diffrn_refln.standard_code"],"_item.category_id":["diffrn_standard_refln","diffrn_refln"],"_item.mandatory_code":["yes","yes"],"_item_aliases.alias_name":["_diffrn_standard_refln_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_diffrn_refln.standard_code"],"_item_linked.parent_name":["_diffrn_standard_refln.code"],"_item_type.code":["code"],"_item_examples.case":["1","2","c1","c2"]},"_diffrn_standard_refln.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_standard_refln.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_standard_refln.index_h":{"_item_description.description":["              Miller index h of a standard reflection used in the diffraction\n               measurement process."],"_item.name":["_diffrn_standard_refln.index_h"],"_item.category_id":["diffrn_standard_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_standard_refln_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_standard_refln.index_k","_diffrn_standard_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_standard_refln.index_k":{"_item_description.description":["              Miller index k of a standard reflection used in the diffraction\n               measurement process."],"_item.name":["_diffrn_standard_refln.index_k"],"_item.category_id":["diffrn_standard_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_standard_refln_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_standard_refln.index_h","_diffrn_standard_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_diffrn_standard_refln.index_l":{"_item_description.description":["              Miller index l of a standard reflection used in the diffraction\n               measurement process."],"_item.name":["_diffrn_standard_refln.index_l"],"_item.category_id":["diffrn_standard_refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_diffrn_standard_refln_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_diffrn_standard_refln.index_h","_diffrn_standard_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"diffrn_standards":{"_category.description":["              Data items in the DIFFRN_STANDARDS category record details\n               about the set of standard reflections used to monitor intensity\n               stability during the measurement of diffraction intensities.\n\n               Note that these records describe properties common to the set of\n               standard reflections, not the standard reflections themselves."],"_category.id":["diffrn_standards"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_standards.diffrn_id"],"_category_group.id":["inclusive_group","diffrn_group"],"_category_examples.detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _diffrn_standards.diffrn_id         's1'\n    _diffrn_standards.number            3\n    _diffrn_standards.interval_time     120\n    _diffrn_standards.decay_%           0"]},"_diffrn_standards.diffrn_id":{"_item_description.description":["              This data item is a pointer to _diffrn.id in the DIFFRN\n               category."],"_item.name":["_diffrn_standards.diffrn_id"],"_item.mandatory_code":["yes"]},"_diffrn_standards.decay_%":{"_item_description.description":["              The percentage decrease in the mean of the intensities\n               for the set of standard reflections from the start of the\n               measurement process to the end. This value usually\n               affords a measure of the overall decay in crystal quality\n               during the diffraction measurement process. Negative values\n               are used in exceptional instances where the final intensities\n               are greater than the initial ones."],"_item.name":["_diffrn_standards.decay_%"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_standards_decay_%"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["100.0","100.0"],"_item_range.minimum":["100.0",false],"_item_type.code":["float"]},"_diffrn_standards.interval_count":{"_item_description.description":["              The number of reflection intensities between the measurement of\n               standard reflection intensities."],"_item.name":["_diffrn_standards.interval_count"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_standards_interval_count"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_standards.interval_time":{"_item_description.description":["              The time in minutes between the measurement of standard\n               reflection intensities."],"_item.name":["_diffrn_standards.interval_time"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_standards_interval_time"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["float"],"_item_units.code":["minutes"]},"_diffrn_standards.number":{"_item_description.description":["              The number of unique standard reflections used during the\n               measurement of  the diffraction intensities."],"_item.name":["_diffrn_standards.number"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_standards_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_diffrn_standards.scale_sigma":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               the individual mean standard scales applied to the intensity\n               data."],"_item.name":["_diffrn_standards.scale_sigma"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_diffrn_standards_scale_sigma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"entity":{"_category.description":["              Data items in the ENTITY category record details (such as\n               chemical composition, name and source) about the molecular\n               entities that are present in the crystallographic structure.\n\n               Items in the various ENTITY subcategories provide a full\n               chemical description of these molecular entities.\n\n               Entities are of three types:  polymer, non-polymer and water.\n               Note that the water category includes only water;  ordered\n               solvent such as sulfate ion or acetone would be described as\n               individual non-polymer entities.\n\n               The ENTITY category is specific to macromolecular CIF\n               applications and replaces the function of the CHEMICAL category\n               in the CIF core.\n\n               It is important to remember that the ENTITY data are not the\n               result of the crystallographic experiment;  those results are\n               represented by the ATOM_SITE data items. ENTITY data items\n               describe the chemistry of the molecules under investigation\n               and can most usefully be thought of as the ideal groups to which\n               the structure is restrained or constrained during refinement.\n\n               It is also important to remember that entities do not correspond\n               directly to the enumeration of the contents of the asymmetric\n               unit. Entities are described only once, even in those structures\n               that contain multiple observations of an entity. The\n               STRUCT_ASYM data items, which reference the entity list,\n               describe and label the contents of the asymmetric unit."],"_category.id":["entity"],"_category.mandatory_code":["no"],"_category_key.name":["_entity.id"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity.id\n    _entity.type\n    _entity.formula_weight\n    _entity.details\n     1 polymer      10916\n    ;              The enzymatically competent form of HIV\n                   protease is a dimer. This entity\n                   corresponds to one monomer of an active dimer.\n    ;\n     2 non-polymer '762'  .\n     3 water        18    .\n"]},"_entity.details":{"_item_description.description":["              A description of special aspects of the entity."],"_item.name":["_entity.details"],"_item.category_id":["entity"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity.formula_weight":{"_item_description.description":["              Formula mass in daltons of the entity."],"_item.name":["_entity.formula_weight"],"_item.category_id":["entity"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1.0"],"_item_range.minimum":["1.0","1.0"],"_item_type.code":["float"]},"_entity.id":{"_item_description.description":["              The value of _entity.id must uniquely identify a record in the\n               ENTITY list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_entity.id","_atom_site.label_entity_id","_entity_keywords.entity_id","_entity_link.entity_id_1","_entity_link.entity_id_2","_entity_name_com.entity_id","_entity_name_sys.entity_id","_entity_poly.entity_id","_entity_poly_seq.entity_id","_entity_src_gen.entity_id","_entity_src_nat.entity_id","_struct_asym.entity_id","_struct_ref.entity_id"],"_item.category_id":["entity","atom_site","entity_keywords","entity_link","entity_link","entity_name_com","entity_name_sys","entity_poly","entity_poly_seq","entity_src_gen","entity_src_nat","struct_asym","struct_ref"],"_item.mandatory_code":["yes","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_type.code":["code"],"_item_linked.child_name":["_atom_site.label_entity_id","_entity_keywords.entity_id","_entity_link.entity_id_1","_entity_link.entity_id_2","_entity_name_com.entity_id","_entity_name_sys.entity_id","_entity_poly.entity_id","_entity_poly_seq.entity_id","_entity_src_gen.entity_id","_entity_src_nat.entity_id","_struct_asym.entity_id","_struct_ref.entity_id"],"_item_linked.parent_name":["_entity.id","_entity.id","_entity.id","_entity.id","_entity.id","_entity.id","_entity.id","_entity_poly.entity_id","_entity.id","_entity.id","_entity.id","_entity.id"]},"_entity.src_method":{"_item_description.description":["              The method by which the sample for the entity was produced.\n               Entities isolated directly from natural sources (tissues, soil\n               samples etc.) are expected to have further information in the\n               ENTITY_SRC_NAT category. Entities isolated from genetically\n               manipulated sources are expected to have further information in\n               the ENTITY_SRC_GEN category."],"_item.name":["_entity.src_method"],"_item.category_id":["entity"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["nat","man","syn"],"_item_enumeration.detail":["                                 entity isolated from a natural source","                                 entity isolated from a genetically\n                                  manipulated source","                                 entity obtained synthetically"]},"_entity.type":{"_item_description.description":["              Defines the type of the entity.\n\n               Polymer entities are expected to have corresponding\n               ENTITY_POLY and associated entries.\n\n               Non-polymer entities are expected to have corresponding\n               CHEM_COMP and associated entries.\n\n               Water entities are not expected to have corresponding\n               entries in the ENTITY category."],"_item.name":["_entity.type"],"_item.category_id":["entity"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["polymer","non-polymer","water"],"_item_enumeration.detail":["entity is a polymer","entity is not a polymer","water in the solvent model"]},"entity_keywords":{"_category.description":["              Data items in the ENTITY_KEYWORDS category specify keywords\n               relevant to the molecular entities. Note that this list of\n               keywords is separate from the list that is used for the\n               STRUCT_BIOL data items and is intended to provide only the\n               information that one would know about the molecular entity *if\n               one did not know its structure*. Hence polypeptides are simply\n               polypeptides, not cytokines or beta-alpha-barrels, and\n               polyribonucleic acids are simply poly-RNA, not transfer-\n               RNA."],"_category.id":["entity_keywords"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_keywords.entity_id","_entity_keywords.text"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_keywords.entity_id\n    _entity_keywords.text\n      1  'polypeptide'\n      2  'natural product, inhibitor, reduced peptide'"]},"_entity_keywords.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_keywords.entity_id"],"_item.mandatory_code":["yes"]},"_entity_keywords.text":{"_item_description.description":["              Keywords describing this entity."],"_item.name":["_entity_keywords.text"],"_item.category_id":["entity_keywords"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["polypeptide","natural product","polysaccharide"]},"entity_link":{"_category.description":["              Data items in the ENTITY_LINK category give details about\n               the links between entities."],"_category.id":["entity_link"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_link.link_id"],"_category_group.id":["inclusive_group","chem_link_group"]},"_entity_link.link_id":{"_item_description.description":["              This data item is a pointer to _chem_link.id in the\n               CHEM_LINK category."],"_item.name":["_entity_link.link_id"],"_item.mandatory_code":["yes"]},"_entity_link.details":{"_item_description.description":["              A description of special aspects of a link between\n               chemical components in the structure."],"_item.name":["_entity_link.details"],"_item.category_id":["entity_link"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity_link.entity_id_1":{"_item_description.description":["              The entity ID of the first of the two entities joined by the\n               link.\n\n               This data item is a pointer to _entity.id in the ENTITY\n               category."],"_item.name":["_entity_link.entity_id_1"],"_item.mandatory_code":["yes"]},"_entity_link.entity_id_2":{"_item_description.description":["              The entity ID of the second of the two entities joined by the\n               link.\n\n               This data item is a pointer to _entity.id in the ENTITY\n               category."],"_item.name":["_entity_link.entity_id_2"],"_item.mandatory_code":["yes"]},"_entity_link.entity_seq_num_1":{"_item_description.description":["              For a polymer entity, the sequence number in the first of\n               the two entities containing the link.\n\n               This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_entity_link.entity_seq_num_1"],"_item.mandatory_code":["no"]},"_entity_link.entity_seq_num_2":{"_item_description.description":["              For a polymer entity, the sequence number in the second of\n               the two entities containing the link.\n\n               This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_entity_link.entity_seq_num_2"],"_item.mandatory_code":["no"]},"entity_name_com":{"_category.description":["              Data items in the ENTITY_NAME_COM category record the common name\n               or names associated with the entity. In some cases, the entity\n               name may not be the same as the name of the biological structure.\n               For example, haemoglobin alpha chain would be the entity common\n               name, not haemoglobin."],"_category.id":["entity_name_com"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_name_com.entity_id","_entity_name_com.name"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_name_com.entity_id\n    _entity_name_com.name\n     1  'HIV-1 protease monomer'\n     1  'HIV-1 PR monomer'\n     2  'acetyl-pepstatin'\n     2  'acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine'\n     3  'water'"]},"_entity_name_com.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_name_com.entity_id"],"_item.mandatory_code":["yes"]},"_entity_name_com.name":{"_item_description.description":["              A common name for the entity."],"_item.name":["_entity_name_com.name"],"_item.category_id":["entity_name_com"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["HIV protease monomer","hemoglobin alpha chain","2-fluoro-1,4-dichloro benzene","arbutin"]},"entity_name_sys":{"_category.description":["              Data items in the ENTITY_NAME_SYS category record the systematic\n               name or names associated with the entity and the system that\n               was used to construct the systematic name. In some cases, the\n               entity name may not be the same as the name of the biological\n               structure."],"_category.id":["entity_name_sys"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_name_sys.entity_id","_entity_name_sys.name"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_name_sys.entity_id\n    _entity_name_sys.name\n      1  'EC 3.4.23.16'\n      2  'acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta'\n      3  water"]},"_entity_name_sys.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_name_sys.entity_id"],"_item.mandatory_code":["yes"]},"_entity_name_sys.name":{"_item_description.description":["              The systematic name for the entity."],"_item.name":["_entity_name_sys.name"],"_item.category_id":["entity_name_sys"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["hydroquinone-beta-D-pyranoside","EC 2.1.1.1","2-fluoro-1,4-dichlorobenzene"]},"_entity_name_sys.system":{"_item_description.description":["              The system used to generate the systematic name of the entity."],"_item.name":["_entity_name_sys.system"],"_item.category_id":["entity_name_sys"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Chemical Abstracts conventions","enzyme convention","Sigma catalog"]},"entity_poly":{"_category.description":["              Data items in the ENTITY_POLY category record details about the\n               polymer, such as the type of the polymer, the number of\n               monomers and whether it has nonstandard features."],"_category.id":["entity_poly"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_poly.entity_id"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_poly.entity_id\n    _entity_poly.type\n    _entity_poly.nstd_chirality\n    _entity_poly.nstd_linkage\n    _entity_poly.nstd_monomer\n    _entity_poly.type_details\n     1  polypeptide(L)  no  no  no  ."]},"_entity_poly.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_poly.entity_id"],"_item.mandatory_code":["yes"]},"_entity_poly.nstd_chirality":{"_item_description.description":["              A flag to indicate whether the polymer contains at least\n               one monomer unit with chirality different from that specified in\n               _entity_poly.type."],"_item.name":["_entity_poly.nstd_chirality"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["                                 polymer contains no monomers with different\n                                  chirality","                                 abbreviation for \"no\"","                                 polymer contains at least one monomer with\n                                  different chirality","                                 abbreviation for \"yes\""]},"_entity_poly.nstd_linkage":{"_item_description.description":["              A flag to indicate whether the polymer contains at least\n               one monomer-to-monomer link different from that implied by\n               _entity_poly.type."],"_item.name":["_entity_poly.nstd_linkage"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["polymer contains no different links","abbreviation for \"no\"","                                 polymer contains at least one different\n                                  link","abbreviation for \"yes\""]},"_entity_poly.nstd_monomer":{"_item_description.description":["              A flag to indicate whether the polymer contains at least\n               one monomer that is not considered standard."],"_item.name":["_entity_poly.nstd_monomer"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["polymer contains no nonstandard monomers","abbreviation for \"no\"","                                 polymer contains at least one nonstandard\n                                  monomer","abbreviation for \"yes\""]},"_entity_poly.number_of_monomers":{"_item_description.description":["              The number of monomers in the polymer."],"_item.name":["_entity_poly.number_of_monomers"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_entity_poly.type":{"_item_description.description":["              The type of the polymer."],"_item.name":["_entity_poly.type"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["polypeptide(D)","polypeptide(L)","polydeoxyribonucleotide","polyribonucleotide","polysaccharide(D)","polysaccharide(L)","other"]},"_entity_poly.type_details":{"_item_description.description":["              A description of special aspects of the polymer type."],"_item.name":["_entity_poly.type_details"],"_item.category_id":["entity_poly"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["monomer Ala 16 is a D-amino acid","the oligomer contains alternating RNA and DNA units"]},"entity_poly_seq":{"_category.description":["              Data items in the ENTITY_POLY_SEQ category specify the sequence\n               of monomers in a polymer. Allowance is made for the possibility\n               of microheterogeneity in a sample by allowing a given sequence\n               number to be correlated with more than one monomer ID. The\n               corresponding ATOM_SITE entries should reflect this\n               heterogeneity."],"_category.id":["entity_poly_seq"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_poly_seq.entity_id","_entity_poly_seq.num","_entity_poly_seq.mon_id"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_poly_seq.entity_id\n    _entity_poly_seq.num\n    _entity_poly_seq.mon_id\n      1  1  PRO   1  2  GLN   1  3  ILE   1  4  THR   1  5  LEU\n      1  6  TRP   1  7  GLN   1  8  ARG   1  9  PRO   1 10  LEU\n      1 11  VAL   1 12  THR   1 13  ILE   1 14  LYS   1 15  ILE\n      1 16  GLY   1 17  GLY   1 18  GLN   1 19  LEU   1 20  LYS\n      1 21  GLU   1 22  ALA   1 23  LEU   1 24  LEU   1 25  ASP\n    # - - - - data truncated for brevity - - - -"]},"_entity_poly_seq.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_poly_seq.entity_id"],"_item.mandatory_code":["yes"]},"_entity_poly_seq.hetero":{"_item_description.description":["              A flag to indicate whether this monomer in the polymer is\n               heterogeneous in sequence. This would be rare."],"_item.name":["_entity_poly_seq.hetero"],"_item.category_id":["entity_poly_seq"],"_item.mandatory_code":["no"],"_item_default.value":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["sequence is not heterogeneous at this monomer","abbreviation for \"no\"","sequence is heterogeneous at this monomer","abbreviation for \"yes\""]},"_entity_poly_seq.mon_id":{"_item_description.description":["              This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_entity_poly_seq.mon_id"],"_item.mandatory_code":["yes"]},"_entity_poly_seq.num":{"_item_description.description":["              The value of _entity_poly_seq.num must uniquely and sequentially\n               identify a record in the ENTITY_POLY_SEQ list.\n\n               Note that this item must be a number and that the sequence\n               numbers must progress in increasing numerical order."],"_item.name":["_entity_poly_seq.num","_atom_site.label_seq_id","_entity_link.entity_seq_num_1","_entity_link.entity_seq_num_2","_geom_angle.atom_site_label_seq_id_1","_geom_angle.atom_site_label_seq_id_2","_geom_angle.atom_site_label_seq_id_3","_geom_bond.atom_site_label_seq_id_1","_geom_bond.atom_site_label_seq_id_2","_geom_contact.atom_site_label_seq_id_1","_geom_contact.atom_site_label_seq_id_2","_geom_hbond.atom_site_label_seq_id_A","_geom_hbond.atom_site_label_seq_id_D","_geom_hbond.atom_site_label_seq_id_H","_geom_torsion.atom_site_label_seq_id_1","_geom_torsion.atom_site_label_seq_id_2","_geom_torsion.atom_site_label_seq_id_3","_geom_torsion.atom_site_label_seq_id_4","_struct_conf.beg_label_seq_id","_struct_conf.end_label_seq_id","_struct_conn.ptnr1_label_seq_id","_struct_conn.ptnr2_label_seq_id","_struct_mon_nucl.label_seq_id","_struct_mon_prot.label_seq_id","_struct_mon_prot_cis.label_seq_id","_struct_ncs_dom_lim.beg_label_seq_id","_struct_ncs_dom_lim.end_label_seq_id","_struct_ref_seq.seq_align_beg","_struct_ref_seq.seq_align_end","_struct_ref_seq_dif.seq_num","_struct_sheet_hbond.range_1_beg_label_seq_id","_struct_sheet_hbond.range_1_end_label_seq_id","_struct_sheet_hbond.range_2_beg_label_seq_id","_struct_sheet_hbond.range_2_end_label_seq_id","_struct_sheet_range.beg_label_seq_id","_struct_sheet_range.end_label_seq_id","_struct_site_gen.label_seq_id"],"_item.category_id":["entity_poly_seq","atom_site","entity_link","entity_link","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_conf","struct_conf","struct_conn","struct_conn","struct_mon_nucl","struct_mon_prot","struct_mon_prot_cis","struct_ncs_dom_lim","struct_ncs_dom_lim","struct_ref_seq","struct_ref_seq","struct_ref_seq_dif","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_range","struct_sheet_range","struct_site_gen"],"_item.mandatory_code":["yes","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_atom_site.label_seq_id","_entity_link.entity_seq_num_1","_entity_link.entity_seq_num_2","_geom_angle.atom_site_label_seq_id_1","_geom_angle.atom_site_label_seq_id_2","_geom_angle.atom_site_label_seq_id_3","_geom_bond.atom_site_label_seq_id_1","_geom_bond.atom_site_label_seq_id_2","_geom_contact.atom_site_label_seq_id_1","_geom_contact.atom_site_label_seq_id_2","_geom_hbond.atom_site_label_seq_id_A","_geom_hbond.atom_site_label_seq_id_D","_geom_hbond.atom_site_label_seq_id_H","_geom_torsion.atom_site_label_seq_id_1","_geom_torsion.atom_site_label_seq_id_2","_geom_torsion.atom_site_label_seq_id_3","_geom_torsion.atom_site_label_seq_id_4","_struct_conf.beg_label_seq_id","_struct_conf.end_label_seq_id","_struct_conn.ptnr1_label_seq_id","_struct_conn.ptnr2_label_seq_id","_struct_mon_nucl.label_seq_id","_struct_mon_prot.label_seq_id","_struct_mon_prot_cis.label_seq_id","_struct_ncs_dom_lim.beg_label_seq_id","_struct_ncs_dom_lim.end_label_seq_id","_struct_ref_seq.seq_align_beg","_struct_ref_seq.seq_align_end","_struct_ref_seq_dif.seq_num","_struct_sheet_hbond.range_1_beg_label_seq_id","_struct_sheet_hbond.range_1_end_label_seq_id","_struct_sheet_hbond.range_2_beg_label_seq_id","_struct_sheet_hbond.range_2_end_label_seq_id","_struct_sheet_range.beg_label_seq_id","_struct_sheet_range.end_label_seq_id","_struct_site_gen.label_seq_id"],"_item_linked.parent_name":["_entity_poly_seq.num","_entity_poly_seq.num","_entity_poly_seq.num","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_entity_poly_seq.num","_entity_poly_seq.num","_entity_poly_seq.num","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id","_atom_site.label_seq_id"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"entity_src_gen":{"_category.description":["              Data items in the ENTITY_SRC_GEN category record details of\n               the source from which the entity was obtained in cases\n               where the source was genetically manipulated.  The\n               following are treated separately:  items pertaining to the tissue\n               from which the gene was obtained, items pertaining to the host\n               organism for gene expression and items pertaining to the actual\n               producing organism (plasmid)."],"_category.id":["entity_src_gen"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_src_gen.entity_id"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_src_gen.entity_id\n    _entity_src_gen.gene_src_common_name\n    _entity_src_gen.gene_src_genus\n    _entity_src_gen.gene_src_species\n    _entity_src_gen.gene_src_strain\n    _entity_src_gen.host_org_common_name\n    _entity_src_gen.host_org_genus\n    _entity_src_gen.host_org_species\n    _entity_src_gen.plasmid_name\n     1  'HIV-1'  '?'  '?'  'NY-5'\n        'bacteria'  'Escherichia'  'coli'  'pB322'"]},"_entity_src_gen.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_src_gen.entity_id"],"_item.mandatory_code":["yes"]},"_entity_src_gen.gene_src_common_name":{"_item_description.description":["              The common name of the natural organism from which the gene was\n               obtained."],"_item.name":["_entity_src_gen.gene_src_common_name"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["man","yeast","bacteria"]},"_entity_src_gen.gene_src_details":{"_item_description.description":["              A description of special aspects of the natural organism from\n               which the gene was obtained."],"_item.name":["_entity_src_gen.gene_src_details"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity_src_gen.gene_src_genus":{"_item_description.description":["              The genus of the natural organism from which the gene was\n               obtained."],"_item.name":["_entity_src_gen.gene_src_genus"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Homo","Saccharomyces","Escherichia"]},"_entity_src_gen.gene_src_species":{"_item_description.description":["              The species of the natural organism from which the gene was\n               obtained."],"_item.name":["_entity_src_gen.gene_src_species"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["sapiens","cerevisiae","coli"]},"_entity_src_gen.gene_src_strain":{"_item_description.description":["              The strain of the natural organism from which the gene was\n               obtained, if relevant."],"_item.name":["_entity_src_gen.gene_src_strain"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["DH5a","BMH 71-18"]},"_entity_src_gen.gene_src_tissue":{"_item_description.description":["              The tissue of the natural organism from which the gene was\n               obtained."],"_item.name":["_entity_src_gen.gene_src_tissue"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["heart","liver","eye lens"]},"_entity_src_gen.gene_src_tissue_fraction":{"_item_description.description":["              The subcellular fraction of the tissue of the natural organism\n               from which the gene was obtained."],"_item.name":["_entity_src_gen.gene_src_tissue_fraction"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["mitochondria","nucleus","membrane"]},"_entity_src_gen.host_org_common_name":{"_item_description.description":["              The common name of the organism that served as host for the\n               production of the entity."],"_item.name":["_entity_src_gen.host_org_common_name"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["yeast","bacteria"]},"_entity_src_gen.host_org_details":{"_item_description.description":["              A description of special aspects of the organism that served as\n               host for the production of the entity."],"_item.name":["_entity_src_gen.host_org_details"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity_src_gen.host_org_genus":{"_item_description.description":["              The genus of the organism that served as host for the production\n               of the entity."],"_item.name":["_entity_src_gen.host_org_genus"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Saccharomyces","Escherichia"]},"_entity_src_gen.host_org_species":{"_item_description.description":["              The species of the organism that served as host for the\n               production of the entity."],"_item.name":["_entity_src_gen.host_org_species"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["cerevisiae","coli"]},"_entity_src_gen.host_org_strain":{"_item_description.description":["              The strain of the organism that served as host for the\n               production of the entity."],"_item.name":["_entity_src_gen.host_org_strain"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["DH5a","BMH 71-18"]},"_entity_src_gen.plasmid_details":{"_item_description.description":["              A description of special aspects of the plasmid that produced the\n               entity in the host organism."],"_item.name":["_entity_src_gen.plasmid_details"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity_src_gen.plasmid_name":{"_item_description.description":["              The name of the plasmid that produced the entity in the host\n               organism."],"_item.name":["_entity_src_gen.plasmid_name"],"_item.category_id":["entity_src_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["pET3C","pT123sab"]},"entity_src_nat":{"_category.description":["              Data items in the ENTITY_SRC_NAT category record details of\n               the source from which the entity was obtained in cases\n               where the entity was isolated directly from a natural tissue."],"_category.id":["entity_src_nat"],"_category.mandatory_code":["no"],"_category_key.name":["_entity_src_nat.entity_id"],"_category_group.id":["inclusive_group","entity_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _entity_src_nat.entity_id\n    _entity_src_nat.common_name\n    _entity_src_nat.genus\n    _entity_src_nat.species\n    _entity_src_nat.details\n     2  'bacteria'  'Actinomycetes' '?'\n    ;    Acetyl-pepstatin was isolated by Dr. K. Oda, Osaka\n         Prefecture University, and provided to us by Dr. Ben\n         Dunn, University of Florida, and Dr. J. Kay, University\n         of Wales.\n    ;"]},"_entity_src_nat.common_name":{"_item_description.description":["              The common name of the organism from which the entity\n               was isolated."],"_item.name":["_entity_src_nat.common_name"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["man","yeast","bacteria"]},"_entity_src_nat.details":{"_item_description.description":["              A description of special aspects of the organism from which the\n               entity was isolated."],"_item.name":["_entity_src_nat.details"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_entity_src_nat.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_entity_src_nat.entity_id"],"_item.mandatory_code":["yes"]},"_entity_src_nat.genus":{"_item_description.description":["              The genus of the organism from which the entity was isolated."],"_item.name":["_entity_src_nat.genus"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["Homo","Saccharomyces","Escherichia"]},"_entity_src_nat.species":{"_item_description.description":["              The species of the organism from which the entity was isolated."],"_item.name":["_entity_src_nat.species"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["sapiens","cerevisiae","coli"]},"_entity_src_nat.strain":{"_item_description.description":["              The strain of the organism from which the entity was isolated."],"_item.name":["_entity_src_nat.strain"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["DH5a","BMH 71-18"]},"_entity_src_nat.tissue":{"_item_description.description":["              The tissue of the organism from which the entity was isolated."],"_item.name":["_entity_src_nat.tissue"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["heart","liver","eye lens"]},"_entity_src_nat.tissue_fraction":{"_item_description.description":["              The subcellular fraction of the tissue of the organism from\n               which the entity was isolated."],"_item.name":["_entity_src_nat.tissue_fraction"],"_item.category_id":["entity_src_nat"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["mitochondria","nucleus","membrane"]},"entry":{"_category.description":["              There is only one item in the ENTRY category, _entry.id. This\n               data item gives a name to this entry and is indirectly a key to\n               the categories (such as CELL, GEOM, EXPTL) that describe\n               information pertinent to the entire data block."],"_category.id":["entry"],"_category.mandatory_code":["no"],"_category_key.name":["_entry.id"],"_category_group.id":["inclusive_group","entry_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _entry.id                              '5HVP'","\n    _entry.id                              'TOZ'"]},"_entry.id":{"_item_description.description":["              The value of _entry.id identifies the data block.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_entry.id","_atom_sites.entry_id","_cell.entry_id","_cell_measurement.entry_id","_chemical.entry_id","_chemical_formula.entry_id","_computing.entry_id","_database.entry_id","_database_PDB_matrix.entry_id","_entry_link.entry_id","_exptl.entry_id","_geom.entry_id","_journal.entry_id","_phasing_averaging.entry_id","_phasing_isomorphous.entry_id","_phasing_MAD.entry_id","_phasing_MIR.entry_id","_publ.entry_id","_publ_manuscript_incl.entry_id","_refine.entry_id","_refine_analyze.entry_id","_reflns.entry_id","_struct.entry_id","_struct_keywords.entry_id","_struct_mon_details.entry_id","_symmetry.entry_id"],"_item.category_id":["entry","atom_sites","cell","cell_measurement","chemical","chemical_formula","computing","database","database_PDB_matrix","entry_link","exptl","geom","journal","phasing_averaging","phasing_isomorphous","phasing_MAD","phasing_MIR","publ","publ_manuscript_incl","refine","refine_analyze","reflns","struct","struct_keywords","struct_mon_details","symmetry"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_aliases.alias_name":["_audit_block_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_atom_sites.entry_id","_cell.entry_id","_cell_measurement.entry_id","_chemical.entry_id","_chemical_formula.entry_id","_computing.entry_id","_database.entry_id","_database_PDB_matrix.entry_id","_entry_link.entry_id","_exptl.entry_id","_geom.entry_id","_journal.entry_id","_phasing_averaging.entry_id","_phasing_isomorphous.entry_id","_phasing_MAD.entry_id","_phasing_MIR.entry_id","_publ.entry_id","_publ_manuscript_incl.entry_id","_refine.entry_id","_refine_analyze.entry_id","_reflns.entry_id","_struct.entry_id","_struct_keywords.entry_id","_struct_mon_details.entry_id","_symmetry.entry_id"],"_item_linked.parent_name":["_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id","_entry.id"],"_item_type.code":["code"]},"entry_link":{"_category.description":["              Data items in the ENTRY_LINK category record the\n               relationships between the current data block\n               identified by _entry.id and other data blocks\n               within the current file which may be referenced\n               in the current data block."],"_category.id":["entry_link"],"_category.mandatory_code":["no"],"_category_key.name":["_entry_link.id","_entry_link.entry_id"],"_category_group.id":["inclusive_group","entry_group"],"_category_examples.detail":["\n    Example 1 - example file for the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."],"_category_examples.case":["\n    loop_\n    _entry_link.id\n    _entry_link.entry_id\n    _entry_link.details\n     KSE_COM  KSE_TEXT\n              'experimental data common to ref./mod. structures'\n     KSE_REF  KSE_TEXT  'reference structure'\n     KSE_MOD  KSE_TEXT  'modulated structure'"]},"_entry_link.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_entry_link.entry_id"],"_item.mandatory_code":["yes"]},"_entry_link.id":{"_item_description.description":["              The value of _entry_link.id identifies a data block\n               related to the current data block."],"_item.name":["_entry_link.id"],"_item.category_id":["entry_link"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_audit_link_block_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"]},"_entry_link.details":{"_item_description.description":["              A description of the relationship between the data blocks\n               identified by _entry_link.id and _entry_link.entry_id."],"_item.name":["_entry_link.details"],"_item.category_id":["entry_link"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_audit_link_block_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"exptl":{"_category.description":["              Data items in the EXPTL category record details about the\n               experimental work prior to the intensity measurements and\n               details about the absorption-correction technique employed."],"_category.id":["exptl"],"_category.mandatory_code":["no"],"_category_key.name":["_exptl.entry_id"],"_category_group.id":["inclusive_group","exptl_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4."],"_category_examples.case":["\n    _exptl.entry_id                    datablock1\n    _exptl.absorpt_coefficient_mu      1.22\n    _exptl.absorpt_correction_T_max    0.896\n    _exptl.absorpt_correction_T_min    0.802\n    _exptl.absorpt_correction_type     integration\n    _exptl.absorpt_process_details\n    ; Gaussian grid method from SHELX76\n      Sheldrick, G. M., \"SHELX-76: structure determination and\n      refinement program\", Cambridge University, UK, 1976\n    ;\n    _exptl.crystals_number             1\n    _exptl.details\n    ; Enraf-Nonius LT2 liquid nitrogen variable-temperature\n      device used\n    ;\n    _exptl.method             'single-crystal x-ray diffraction'\n    _exptl.method_details\n    ; graphite monochromatized Cu K(alpha) fixed tube and\n      Enraf-Nonius CAD4 diffractometer used\n    ;"]},"_exptl.absorpt_coefficient_mu":{"_item_description.description":["              The absorption coefficient mu in reciprocal millimetres\n               calculated from the atomic content of the cell, the density and\n               the radiation wavelength."],"_item.name":["_exptl.absorpt_coefficient_mu"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_absorpt_coefficient_mu"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["reciprocal_millimetres"]},"_exptl.absorpt_correction_t_max":{"_item_description.description":["              The maximum transmission factor for the crystal and radiation.\n               The maximum and minimum transmission factors are also referred\n               to as the absorption correction\n               A or 1/A*."],"_item.name":["_exptl.absorpt_correction_T_max"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_absorpt_correction_T_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"]},"_exptl.absorpt_correction_t_min":{"_item_description.description":["              The minimum transmission factor for the crystal and radiation.\n               The maximum and minimum transmission factors are also referred\n               to as the absorption correction\n               A or 1/A*."],"_item.name":["_exptl.absorpt_correction_T_min"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_absorpt_correction_T_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"]},"_exptl.absorpt_correction_type":{"_item_description.description":["              The absorption correction type and method. The value\n               'empirical' should NOT be used unless more detailed\n               information is not available."],"_item.name":["_exptl.absorpt_correction_type"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_absorpt_correction_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["analytical","cylinder","empirical","gaussian","integration","multi-scan","none","numerical","psi-scan","refdelf","sphere"],"_item_enumeration.detail":["analytical from crystal shape","cylindrical","empirical from intensities","Gaussian from crystal shape","integration from crystal shape","symmetry-related measurements","no correction applied","numerical from crystal shape","psi-scan corrections","refined from delta-F","spherical"]},"_exptl.absorpt_process_details":{"_item_description.description":["              Description of the absorption process applied to the\n               intensities. A literature reference should be supplied for\n               psi-scan techniques."],"_item.name":["_exptl.absorpt_process_details"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_absorpt_process_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Tompa analytical"]},"_exptl.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_exptl.entry_id"],"_item.mandatory_code":["yes"]},"_exptl.crystals_number":{"_item_description.description":["              The total number of crystals used in the  measurement of\n               intensities."],"_item.name":["_exptl.crystals_number"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystals_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_exptl.details":{"_item_description.description":["              Any special information about the experimental work prior to the\n               intensity measurement. See also _exptl_crystal.preparation."],"_item.name":["_exptl.details"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_exptl.method":{"_item_description.description":["              The method used in the experiment."],"_item.name":["_exptl.method"],"_item.category_id":["exptl"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["single-crystal x-ray diffraction","single-crystal neutron diffraction","single-crystal electron diffraction","fiber x-ray diffraction","fiber neutron diffraction","fiber electron diffraction","single-crystal joint x-ray and neutron diffraction","single-crystal joint x-ray and electron diffraction","solution nmr","solid-state nmr","theoretical model","other"]},"_exptl.method_details":{"_item_description.description":["              A description of special aspects of the experimental method."],"_item.name":["_exptl.method_details"],"_item.category_id":["exptl"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["29 structures","minimized average structure"]},"exptl_crystal":{"_category.description":["              Data items in the EXPTL_CRYSTAL category record the results of\n               experimental measurements on the crystal or crystals used,\n               such as shape, size or density."],"_category.id":["exptl_crystal"],"_category.mandatory_code":["no"],"_category_key.name":["_exptl_crystal.id"],"_category_group.id":["inclusive_group","exptl_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4.","\n    Example 2 - using separate items to define upper and lower\n                limits for a value.","\n    Example 3 - here the density was measured at some\n                    unspecified temperature below room temperature."],"_category_examples.case":["\n    _exptl_crystal.id                  xst2l\n    _exptl_crystal.colour              'pale yellow'\n    _exptl_crystal.density_diffrn      1.113\n    _exptl_crystal.density_Matthews    1.01\n    _exptl_crystal.density_meas        1.11\n    _exptl_crystal.density_meas_temp   294.5\n    _exptl_crystal.density_method      'neutral buoyancy'\n    _exptl_crystal.density_percent_sol 0.15\n                                   # P = 1 - (1.23*N*MMass) / V\n    _exptl_crystal.description         'hexagonal rod, uncut'\n    _exptl_crystal.F_000               202\n    _exptl_crystal.preparation\n    ; hanging drop, crystal soaked in 10% ethylene glycol for\n      10 h, then placed in nylon loop at data collection time\n    ;\n    _exptl_crystal.size_max            0.30\n    _exptl_crystal.size_mid            0.20\n    _exptl_crystal.size_min            0.05\n    _exptl_crystal.size_rad            0.025","   _exptl_crystal.density_meas_gt       2.5\n    _exptl_crystal.density_meas_lt       5.0","   _exptl_crystal.density_meas_temp_lt 300"]},"_exptl_crystal.colour":{"_item_description.description":["              The colour of the crystal."],"_item.name":["_exptl_crystal.colour"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_colour"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["dark green"]},"_exptl_crystal.density_diffrn":{"_item_description.description":["              Density values calculated from the crystal cell and contents. The\n               units are megagrams per cubic metre (grams per cubic centimetre)."],"_item.name":["_exptl_crystal.density_diffrn"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_density_diffrn"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_exptl_crystal.density_matthews":{"_item_description.description":["              The density of the crystal, expressed as the ratio of the\n               volume of the asymmetric unit to the molecular mass of a\n               monomer of the structure, in units of angstroms^3^ per dalton.\n\n               Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497."],"_item.name":["_exptl_crystal.density_Matthews"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_exptl_crystal.density_method":{"_item_description.description":["              The method used to measure _exptl_crystal.density_meas."],"_item.name":["_exptl_crystal.density_method"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_density_method"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_exptl_crystal.density_percent_sol":{"_item_description.description":["              Density value P calculated from the crystal cell and contents,\n               expressed as per cent solvent.\n\n               P = 1 - (1.23 N MMass) / V\n\n               N     = the number of molecules in the unit cell\n               MMass = the molecular mass of each molecule (gm/mole)\n               V     = the volume of the unit cell (A^3^)\n               1.23  = a conversion factor evaluated as:\n\n                       (0.74 cm^3^/g) (10^24^ A^3^/cm^3^)\n                       --------------------------------------\n                            (6.02*10^23^) molecules/mole\n\n                       where 0.74 is an assumed value for the partial specific\n                       volume of the molecule"],"_item.name":["_exptl_crystal.density_percent_sol"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_exptl_crystal.description":{"_item_description.description":["              A description of the quality and habit of the crystal.\n               The crystal dimensions should not normally be reported here;\n               use instead the specific items in the EXPTL_CRYSTAL category\n               relating to size for the gross dimensions of the crystal and\n               data items in the EXPTL_CRYSTAL_FACE category to describe the\n               relationship between individual faces."],"_item.name":["_exptl_crystal.description"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_exptl_crystal.f_000":{"_item_description.description":["              The effective number of electrons in the crystal unit cell\n               contributing to F(000). This may contain dispersion contributions\n               and is calculated as\n\n               F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^\n\n               f~r~ = real part of the scattering factors at theta = 0 degree\n               f~i~ = imaginary part of the scattering factors at\n               theta = 0 degree\n\n                      the sum is taken over each atom in the unit cell"],"_item.name":["_exptl_crystal.F_000"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_F_000"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"1"],"_item_range.minimum":["1","1"],"_item_type.code":["int"]},"_exptl_crystal.id":{"_item_description.description":["              The value of _exptl_crystal.id must uniquely identify a record in\n               the EXPTL_CRYSTAL list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_exptl_crystal.id","_exptl_crystal_face.crystal_id","_exptl_crystal_grow.crystal_id","_exptl_crystal_grow_comp.crystal_id","_diffrn.crystal_id","_refln.crystal_id"],"_item.category_id":["exptl_crystal","exptl_crystal_face","exptl_crystal_grow","exptl_crystal_grow_comp","diffrn","refln"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes"],"_item_aliases.alias_name":["_exptl_crystal_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_diffrn.crystal_id","_exptl_crystal_grow.crystal_id","_exptl_crystal_face.crystal_id","_exptl_crystal_grow_comp.crystal_id","_refln.crystal_id"],"_item_linked.parent_name":["_exptl_crystal.id","_exptl_crystal.id","_exptl_crystal.id","_exptl_crystal.id","_exptl_crystal.id"],"_item_type.code":["code"]},"_exptl_crystal.preparation":{"_item_description.description":["              Details of crystal growth and preparation of the crystal (e.g.\n               mounting) prior to the intensity measurements."],"_item.name":["_exptl_crystal.preparation"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_preparation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["mounted in an argon-filled quartz capillary"]},"_exptl_crystal.size_max":{"_item_description.description":["              The maximum dimension of the crystal. This item may appear in a\n               list with _exptl_crystal.id if multiple crystals are used in the\n               experiment."],"_item.name":["_exptl_crystal.size_max"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_size_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_exptl_crystal.size_mid":{"_item_description.description":["              The medial dimension of the crystal. This item may appear in a\n               list with _exptl_crystal.id if multiple crystals are used in the\n               experiment."],"_item.name":["_exptl_crystal.size_mid"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_size_mid"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_exptl_crystal.size_min":{"_item_description.description":["              The minimum dimension of the crystal. This item may appear in a\n               list with _exptl_crystal.id if multiple crystals are used in the\n               experiment."],"_item.name":["_exptl_crystal.size_min"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_size_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"_exptl_crystal.size_rad":{"_item_description.description":["              The radius of the crystal, if the crystal is a sphere or a\n               cylinder. This item may appear in a list with _exptl_crystal.id\n               if multiple crystals are used in the experiment."],"_item.name":["_exptl_crystal.size_rad"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_size_rad"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"exptl_crystal_face":{"_category.description":["              Data items in the EXPTL_CRYSTAL_FACE category record details\n               of the crystal faces."],"_category.id":["exptl_crystal_face"],"_category.mandatory_code":["no"],"_category_key.name":["_exptl_crystal_face.crystal_id","_exptl_crystal_face.index_h","_exptl_crystal_face.index_k","_exptl_crystal_face.index_l"],"_category_group.id":["inclusive_group","exptl_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4\n                for the 100 face of crystal xstl1."],"_category_examples.case":["\n    _exptl_crystal_face.crystal_id     xstl1\n    _exptl_crystal_face.index_h        1\n    _exptl_crystal_face.index_k        0\n    _exptl_crystal_face.index_l        0\n    _exptl_crystal_face.diffr_chi      42.56\n    _exptl_crystal_face.diffr_kappa    30.23\n    _exptl_crystal_face.diffr_phi      -125.56\n    _exptl_crystal_face.diffr_psi      -0.34\n    _exptl_crystal_face.perp_dist      0.025"]},"_exptl_crystal_face.crystal_id":{"_item_description.description":["              This data item is a pointer to _exptl_crystal.id in the\n               EXPTL_CRYSTAL category."],"_item.name":["_exptl_crystal_face.crystal_id"],"_item.mandatory_code":["yes"]},"_exptl_crystal_face.diffr_chi":{"_item_description.description":["              The chi diffractometer setting angle in degrees for a specific\n               crystal face associated with _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.diffr_chi"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_face_diffr_chi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_exptl_crystal_face.diffr_kappa":{"_item_description.description":["              The kappa diffractometer setting angle in degrees for a specific\n               crystal face associated with _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.diffr_kappa"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_face_diffr_kappa"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_exptl_crystal_face.diffr_phi":{"_item_description.description":["              The phi diffractometer setting angle in degrees for a specific\n               crystal face associated with _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.diffr_phi"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_face_diffr_phi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_exptl_crystal_face.diffr_psi":{"_item_description.description":["              The psi diffractometer setting angle in degrees for a specific\n               crystal face associated with _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.diffr_psi"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_face_diffr_psi"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_exptl_crystal_face.index_h":{"_item_description.description":["              Miller index h of the crystal face associated with the value\n               _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.index_h"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_exptl_crystal_face_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_exptl_crystal_face.index_k","_exptl_crystal_face.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_exptl_crystal_face.index_k":{"_item_description.description":["              Miller index k of the crystal face associated with the value\n               _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.index_k"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_exptl_crystal_face_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_exptl_crystal_face.index_h","_exptl_crystal_face.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_exptl_crystal_face.index_l":{"_item_description.description":["              Miller index l of the crystal face associated with the value\n               _exptl_crystal_face.perp_dist."],"_item.name":["_exptl_crystal_face.index_l"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_exptl_crystal_face_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_exptl_crystal_face.index_h","_exptl_crystal_face.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_exptl_crystal_face.perp_dist":{"_item_description.description":["              The perpendicular distance in millimetres from the face to the\n               centre of rotation of the crystal."],"_item.name":["_exptl_crystal_face.perp_dist"],"_item.category_id":["exptl_crystal_face"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_exptl_crystal_face_perp_dist"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["millimetres"]},"exptl_crystal_grow":{"_category.description":["              Data items in the EXPTL_CRYSTAL_GROW category record details\n               about the conditions and methods used to grow the crystal."],"_category.id":["exptl_crystal_grow"],"_category.mandatory_code":["no"],"_category_key.name":["_exptl_crystal_grow.crystal_id"],"_category_group.id":["inclusive_group","exptl_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _exptl_crystal_grow.crystal_id      1\n    _exptl_crystal_grow.method          'hanging drop'\n    _exptl_crystal_grow.apparatus       'Linbro plates'\n    _exptl_crystal_grow.atmosphere      'room air'\n    _exptl_crystal_grow.pH              4.7\n    _exptl_crystal_grow.temp            18(3)\n    _exptl_crystal_grow.time            'approximately 2 days'"]},"_exptl_crystal_grow.apparatus":{"_item_description.description":["              The physical apparatus in which the crystal was grown."],"_item.name":["_exptl_crystal_grow.apparatus"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Linbro plate","sandwich box","ACA plates"]},"_exptl_crystal_grow.atmosphere":{"_item_description.description":["              The nature of the gas or gas mixture in which the crystal was\n               grown."],"_item.name":["_exptl_crystal_grow.atmosphere"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["room air","nitrogen","argon"]},"_exptl_crystal_grow.crystal_id":{"_item_description.description":["              This data item is a pointer to _exptl_crystal.id in the\n               EXPTL_CRYSTAL category."],"_item.name":["_exptl_crystal_grow.crystal_id"],"_item.mandatory_code":["yes"]},"_exptl_crystal_grow.details":{"_item_description.description":["              A description of special aspects of the crystal growth."],"_item.name":["_exptl_crystal_grow.details"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Solution 2 was prepared as a well solution and\n                                  mixed. A droplet containing 2 \\ml of solution\n                                  1 was delivered onto a cover slip; 2 \\ml of\n                                  solution 2 was added to the droplet without\n                                  mixing.","                                 Crystal plates were originally stored at room\n                                  temperature for 1 week but no nucleation\n                                  occurred. They were then transferred to 4\n                                  degrees C, at which temperature well formed\n                                  single crystals grew in 2 days.","                                 The dependence on pH for successful crystal\n                                  growth is very sharp. At pH 7.4 only showers\n                                  of tiny crystals grew, at pH 7.5 well formed\n                                  single crystals grew, at pH 7.6 no\n                                  crystallization occurred at all."]},"_exptl_crystal_grow.method":{"_item_description.description":["              The method used to grow the crystals."],"_item.name":["_exptl_crystal_grow.method"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["batch precipitation","batch dialysis","hanging drop vapor diffusion","sitting drop vapor diffusion"]},"_exptl_crystal_grow.method_ref":{"_item_description.description":["              A literature reference that describes the method used to grow\n               the crystals."],"_item.name":["_exptl_crystal_grow.method_ref"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["McPherson et al., 1988"]},"_exptl_crystal_grow.ph":{"_item_description.description":["              The pH at which the crystal was grown. If more than one pH was\n               employed during the crystallization process, the final pH should\n               be noted here and the protocol involving multiple pH values\n               should be described in _exptl_crystal_grow.details."],"_item.name":["_exptl_crystal_grow.pH"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_examples.case":["7.4","7.6","4.3"]},"_exptl_crystal_grow.pressure":{"_item_description.description":["              The ambient pressure in kilopascals at which the crystal was\n               grown."],"_item.name":["_exptl_crystal_grow.pressure"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_exptl_crystal_grow.pressure_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["kilopascals"]},"_exptl_crystal_grow.pressure_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _exptl_crystal_grow.pressure."],"_item.name":["_exptl_crystal_grow.pressure_esd"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_related.related_name":["_exptl_crystal_grow.pressure"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["kilopascals"]},"_exptl_crystal_grow.seeding":{"_item_description.description":["              A description of the protocol used for seeding the crystal\n               growth."],"_item.name":["_exptl_crystal_grow.seeding"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["macroseeding","                                 Microcrystals were introduced from a previous\n                                  crystal growth experiment by transfer with a\n                                  human hair."]},"_exptl_crystal_grow.seeding_ref":{"_item_description.description":["              A literature reference that describes the protocol used to seed\n               the crystal."],"_item.name":["_exptl_crystal_grow.seeding_ref"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Stura et al., 1989"]},"_exptl_crystal_grow.temp":{"_item_description.description":["              The temperature in kelvins at which the crystal was grown.\n               If more than one temperature was employed during the\n               crystallization process, the final temperature should be noted\n               here and the protocol  involving multiple temperatures should be\n               described in _exptl_crystal_grow.details."],"_item.name":["_exptl_crystal_grow.temp"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_exptl_crystal_grow.temp_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["kelvins"]},"_exptl_crystal_grow.temp_details":{"_item_description.description":["              A description of special aspects of temperature control during\n               crystal growth."],"_item.name":["_exptl_crystal_grow.temp_details"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_exptl_crystal_grow.temp_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _exptl_crystal_grow.temp."],"_item.name":["_exptl_crystal_grow.temp_esd"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_related.related_name":["_exptl_crystal_grow.temp"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"_exptl_crystal_grow.time":{"_item_description.description":["              The approximate time that the crystal took to grow to the size\n               used for data collection."],"_item.name":["_exptl_crystal_grow.time"],"_item.category_id":["exptl_crystal_grow"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["overnight","2-4 days","6 months"]},"exptl_crystal_grow_comp":{"_category.description":["              Data items in the EXPTL_CRYSTAL_GROW_COMP category record\n               details about the components of the solutions that were 'mixed'\n               (by whatever means) to produce the crystal.\n\n               In general, solution 1 is the solution that contains the\n               molecule to be crystallized and solution 2 is the solution\n               that contains the precipitant. However, the number of solutions\n               required to describe the crystallization protocol is not limited\n               to 2.\n\n               Details of the crystallization protocol should be given in\n               _exptl_crystal_grow_comp.details using the solutions\n               described in EXPTL_CRYSTAL_GROW_COMP."],"_category.id":["exptl_crystal_grow_comp"],"_category.mandatory_code":["no"],"_category_key.name":["_exptl_crystal_grow_comp.id","_exptl_crystal_grow_comp.crystal_id"],"_category_group.id":["inclusive_group","exptl_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _exptl_crystal_grow_comp.crystal_id\n    _exptl_crystal_grow_comp.id\n    _exptl_crystal_grow_comp.sol_id\n    _exptl_crystal_grow_comp.name\n    _exptl_crystal_grow_comp.volume\n    _exptl_crystal_grow_comp.conc\n    _exptl_crystal_grow_comp.details\n     1 1  1  'HIV-1 protease'  '0.002 ml'  '6 mg/ml'\n    ; The protein solution was in a buffer containing 25 mM NaCl,\n      100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide\n    ;\n     1 2 2 'NaCl'         '0.200 ml'  '4    M' 'in 3 mM NaAzide'\n     1 3 2 'Acetic Acid'  '0.047 ml'  '100 mM' 'in 3 mM NaAzide'\n     1 4 2 'Na Acetate'   '0.053 ml'  '100 mM'\n    ; in 3 mM NaAzide. Buffer components were mixed to produce a\n      pH of 4.7 according to a ratio calculated from the pKa. The\n      actual pH of solution 2 was not measured.\n    ;\n     1 5 2 'water'        '0.700 ml'   'neat'  'in 3 mM NaAzide'"]},"_exptl_crystal_grow_comp.conc":{"_item_description.description":["              The concentration of the solution component."],"_item.name":["_exptl_crystal_grow_comp.conc"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["200 \\ml","0.1 ml"]},"_exptl_crystal_grow_comp.details":{"_item_description.description":["              A description of any special aspects of the solution component.\n               When the solution component is the one that contains the\n               macromolecule, this could be the specification of the buffer in\n               which the macromolecule was stored. When the solution component\n               is a buffer component, this could be the methods (or formula)\n               used to achieve a desired pH."],"_item.name":["_exptl_crystal_grow_comp.details"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["in 3 mM NaAzide","                                 The protein solution was in a buffer\n                                  containing 25 mM NaCl, 100 mM NaMES/MES\n                                  buffer, pH 7.5, 3 mM NaAzide","                                 in 3 mM NaAzide. Buffer components were mixed\n                                  to produce a pH of 4.7 according to a ratio\n                                  calculated from the pKa. The actual pH of\n                                  solution 2 was not measured."]},"_exptl_crystal_grow_comp.crystal_id":{"_item_description.description":["              This data item is a pointer to _exptl_crystal.id in the\n               EXPTL_CRYSTAL category."],"_item.name":["_exptl_crystal_grow_comp.crystal_id"],"_item.mandatory_code":["yes"]},"_exptl_crystal_grow_comp.id":{"_item_description.description":["              The value of _exptl_crystal_grow_comp.id must uniquely identify\n               each item in the EXPTL_CRYSTAL_GROW_COMP list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_exptl_crystal_grow_comp.id"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["1","A","protein in buffer"]},"_exptl_crystal_grow_comp.name":{"_item_description.description":["              A common name for the component of the solution."],"_item.name":["_exptl_crystal_grow_comp.name"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["protein in buffer","acetic acid"]},"_exptl_crystal_grow_comp.sol_id":{"_item_description.description":["              An identifier for the solution to which the given solution\n               component belongs."],"_item.name":["_exptl_crystal_grow_comp.sol_id"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["1","well solution","solution A"]},"_exptl_crystal_grow_comp.volume":{"_item_description.description":["              The volume of the solution component."],"_item.name":["_exptl_crystal_grow_comp.volume"],"_item.category_id":["exptl_crystal_grow_comp"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["200 \\ml","0.1 ml"]},"geom":{"_category.description":["              Data items in the GEOM and related (GEOM_ANGLE,\n               GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION)\n               categories record details about the molecular\n               geometry as calculated from the contents of the ATOM, CELL\n               and SYMMETRY data.\n\n               Geometry data are therefore redundant, in that they can be\n               calculated from other more fundamental quantities in the data\n               block. However, they provide a check on the correctness of\n               both sets of data and enable the most important geometric data\n               to be identified for publication by setting the appropriate\n               publication flag."],"_category.id":["geom"],"_category.mandatory_code":["no"],"_category_key.name":["_geom.entry_id"],"_category_group.id":["inclusive_group","geom_group"]},"_geom.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_geom.entry_id"],"_item.mandatory_code":["yes"]},"_geom.details":{"_item_description.description":["              A description of geometry not covered by the\n               existing data names in the GEOM categories, such as\n               least-squares planes."],"_item.name":["_geom.details"],"_item.category_id":["geom"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"geom_angle":{"_category.description":["              Data items in the GEOM_ANGLE category record details about the\n               bond angles as calculated from the contents\n               of the ATOM, CELL and SYMMETRY data."],"_category.id":["geom_angle"],"_category.mandatory_code":["no"],"_category_key.name":["_geom_angle.atom_site_id_1","_geom_angle.atom_site_id_2","_geom_angle.atom_site_id_3","_geom_angle.site_symmetry_1","_geom_angle.site_symmetry_2","_geom_angle.site_symmetry_3"],"_category_group.id":["inclusive_group","geom_group"],"_category_examples.detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    loop_\n    _geom_angle.atom_site_id_1\n    _geom_angle.atom_site_id_2\n    _geom_angle.atom_site_id_3\n    _geom_angle.value\n    _geom_angle.value_esd\n    _geom_angle.site_symmetry_1\n    _geom_angle.site_symmetry_2\n    _geom_angle.site_symmetry_3\n    _geom_angle.publ_flag\n     C2  O1  C5   111.6  0.2  1_555  1_555  1_555  yes\n     O1  C2  C3   110.9  0.2  1_555  1_555  1_555  yes\n     O1  C2  O21  122.2  0.3  1_555  1_555  1_555  yes\n     C3  C2  O21  127.0  0.3  1_555  1_555  1_555  yes\n     C2  C3  N4   101.3  0.2  1_555  1_555  1_555  yes\n     C2  C3  C31  111.3  0.2  1_555  1_555  1_555  yes\n     C2  C3  H3   107    1    1_555  1_555  1_555  no\n     N4  C3  C31  116.7  0.2  1_555  1_555  1_555  yes\n    # - - - - data truncated for brevity - - - -"]},"_geom_angle.atom_site_id_1":{"_item_description.description":["              The identifier of the first of the three atom sites that define\n               the angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_angle.atom_site_id_1"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_atom_site_label_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_angle.atom_site_id_2","_geom_angle.atom_site_id_3"]},"_geom_angle.atom_site_label_alt_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_alt_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_id_2":{"_item_description.description":["              The identifier of the second of the three atom sites that define\n               the angle. The second atom is taken to be the apex of the angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_angle.atom_site_id_2"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_atom_site_label_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_angle.atom_site_id_1","_geom_angle.atom_site_id_3"]},"_geom_angle.atom_site_label_alt_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_alt_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_id_3":{"_item_description.description":["              The identifier of the third of the three atom sites that define\n               the angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_angle.atom_site_id_3"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_atom_site_label_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_angle.atom_site_id_1","_geom_angle.atom_site_id_2"]},"_geom_angle.atom_site_label_alt_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_alt_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_atom_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_atom_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_comp_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_comp_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_seq_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_seq_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_label_asym_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_label_asym_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the three atom sites\n               that define the angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_atom_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_atom_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_asym_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_asym_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_comp_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_comp_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.atom_site_auth_seq_id_3":{"_item_description.description":["              An optional identifier of the third of the three atom sites that\n               define the angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_angle.atom_site_auth_seq_id_3"],"_item.mandatory_code":["no"]},"_geom_angle.publ_flag":{"_item_description.description":["              This code signals whether the angle is referred to in a\n               publication or should be placed in a table of significant angles."],"_item.name":["_geom_angle.publ_flag"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_angle_publ_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["do not include angle in special list","abbreviation for \"no\"","do include angle in special list","abbreviation for \"yes\""]},"_geom_angle.site_symmetry_1":{"_item_description.description":["              The symmetry code of the first of the three atom sites that\n               define the angle."],"_item.name":["_geom_angle.site_symmetry_1"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_site_symmetry_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_angle.site_symmetry_2":{"_item_description.description":["              The symmetry code of the second of the three atom sites that\n               define the angle."],"_item.name":["_geom_angle.site_symmetry_2"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_site_symmetry_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_angle.site_symmetry_3":{"_item_description.description":["              The symmetry code of the third of the three atom sites that\n               define the angle."],"_item.name":["_geom_angle.site_symmetry_3"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_angle_site_symmetry_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_angle.value":{"_item_description.description":["              Angle in degrees defined by the three sites\n               _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and\n               _geom_angle.atom_site_id_3."],"_item.name":["_geom_angle.value"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_angle"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_geom_angle.value_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_geom_angle.value_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _geom_angle.value."],"_item.name":["_geom_angle.value_esd"],"_item.category_id":["geom_angle"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_angle.value"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"geom_bond":{"_category.description":["              Data items in the GEOM_BOND category record details about\n               the bond lengths as calculated from the contents\n               of the ATOM, CELL and SYMMETRY data."],"_category.id":["geom_bond"],"_category.mandatory_code":["no"],"_category_key.name":["_geom_bond.atom_site_id_1","_geom_bond.atom_site_id_2","_geom_bond.site_symmetry_1","_geom_bond.site_symmetry_2"],"_category_group.id":["inclusive_group","geom_group"],"_category_examples.detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    loop_\n    _geom_bond.atom_site_id_1\n    _geom_bond.atom_site_id_2\n    _geom_bond.dist\n    _geom_bond.dist_esd\n    _geom_bond.site_symmetry_1\n    _geom_bond.site_symmetry_2\n    _geom_bond.publ_flag\n      O1  C2   1.342  0.004  1_555  1_555  yes\n      O1  C5   1.439  0.003  1_555  1_555  yes\n      C2  C3   1.512  0.004  1_555  1_555  yes\n      C2  O21  1.199  0.004  1_555  1_555  yes\n      C3  N4   1.465  0.003  1_555  1_555  yes\n      C3  C31  1.537  0.004  1_555  1_555  yes\n      C3  H3   1.00   0.03   1_555  1_555  no\n      N4  C5   1.472  0.003  1_555  1_555  yes\n    # - - - - data truncated for brevity - - - -"]},"_geom_bond.atom_site_id_1":{"_item_description.description":["              The identifier of the first of the two atom sites that define the\n               bond.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_bond.atom_site_id_1"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_bond_atom_site_label_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_bond.atom_site_id_2"]},"_geom_bond.atom_site_label_alt_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_alt_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_id_2":{"_item_description.description":["              The identifier of the second of the two atom sites that define\n               the bond.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_bond.atom_site_id_2"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_bond_atom_site_label_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_bond.atom_site_id_1"]},"_geom_bond.atom_site_label_alt_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_alt_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_label_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_label_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.atom_site_auth_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the bond.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_bond.atom_site_auth_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_bond.dist":{"_item_description.description":["              The intramolecular bond distance in angstroms."],"_item.name":["_geom_bond.dist"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_bond_distance"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_bond.dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_bond.dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _geom_bond.dist."],"_item.name":["_geom_bond.dist_esd"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_bond.dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_bond.publ_flag":{"_item_description.description":["              This code signals whether the bond distance is referred to in a\n               publication or should be placed in a list of significant bond\n               distances."],"_item.name":["_geom_bond.publ_flag"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_bond_publ_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["do not include bond in special list","abbreviation for \"no\"","do include bond in special list","abbreviation for \"yes\""]},"_geom_bond.site_symmetry_1":{"_item_description.description":["              The symmetry code of the first of the two atom sites that\n               define the bond."],"_item.name":["_geom_bond.site_symmetry_1"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_bond_site_symmetry_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_bond.site_symmetry_2":{"_item_description.description":["              The symmetry code of the second of the two atom sites that\n               define the bond."],"_item.name":["_geom_bond.site_symmetry_2"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_bond_site_symmetry_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"geom_contact":{"_category.description":["              Data items in the GEOM_CONTACT category record details about\n               interatomic contacts as calculated from the contents\n               of the ATOM, CELL and SYMMETRY data."],"_category.id":["geom_contact"],"_category.mandatory_code":["no"],"_category_key.name":["_geom_contact.atom_site_id_1","_geom_contact.atom_site_id_2","_geom_contact.site_symmetry_1","_geom_contact.site_symmetry_2"],"_category_group.id":["inclusive_group","geom_group"],"_category_examples.detail":["\n    Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne\n                 [Acta Cryst. (1992), C48, 2262-2264]."],"_category_examples.case":["\n    loop_\n    _geom_contact.atom_site_id_1\n    _geom_contact.atom_site_id_2\n    _geom_contact.dist\n    _geom_contact.dist_esd\n    _geom_contact.site_symmetry_1\n    _geom_contact.site_symmetry_2\n    _geom_contact.publ_flag\n     O(1)  O(2)     2.735  0.003  .  .  yes\n     H(O1) O(2)     1.82      .   .  .  no"]},"_geom_contact.atom_site_id_1":{"_item_description.description":["              The identifier of the first of the two atom sites that define the\n               contact.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_contact.atom_site_id_1"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_contact_atom_site_label_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_contact.atom_site_id_2"]},"_geom_contact.atom_site_label_alt_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_alt_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_id_2":{"_item_description.description":["              The identifier of the second of the two atom sites that define\n               the contact.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_contact.atom_site_id_2"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_contact_atom_site_label_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_contact.atom_site_id_1"]},"_geom_contact.atom_site_label_alt_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_alt_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_label_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_label_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.atom_site_auth_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the two atom sites that\n               define the contact.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_contact.atom_site_auth_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_contact.dist":{"_item_description.description":["              The interatomic contact distance in angstroms."],"_item.name":["_geom_contact.dist"],"_item.category_id":["geom_contact"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_contact_distance"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_contact.dist_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_contact.dist_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _geom_contact.dist."],"_item.name":["_geom_contact.dist_esd"],"_item.category_id":["geom_contact"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_contact.dist"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_contact.publ_flag":{"_item_description.description":["              This code signals whether the contact distance is referred to\n               in a publication or should be placed in a list of significant\n               contact distances."],"_item.name":["_geom_contact.publ_flag"],"_item.category_id":["geom_contact"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_contact_publ_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["do not include distance in special list","abbreviation for \"no\"","do include distance in special list","abbreviation for \"yes\""]},"_geom_contact.site_symmetry_1":{"_item_description.description":["              The symmetry code of the first of the two atom sites that\n               define the contact."],"_item.name":["_geom_contact.site_symmetry_1"],"_item.category_id":["geom_contact"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_contact_site_symmetry_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_contact.site_symmetry_2":{"_item_description.description":["              The symmetry code of the second of the two atom sites that\n               define the contact."],"_item.name":["_geom_contact.site_symmetry_2"],"_item.category_id":["geom_contact"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_contact_site_symmetry_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"geom_hbond":{"_category.description":["              Data items in the GEOM_HBOND category record details about\n               hydrogen bonds as calculated from the contents of the ATOM,\n               CELL and SYMMETRY data."],"_category.id":["geom_hbond"],"_category.mandatory_code":["no"],"_category_key.name":["_geom_hbond.atom_site_id_A","_geom_hbond.atom_site_id_D","_geom_hbond.atom_site_id_H","_geom_hbond.site_symmetry_A","_geom_hbond.site_symmetry_D","_geom_hbond.site_symmetry_H"],"_category_group.id":["inclusive_group","geom_group"],"_category_examples.detail":["\n    Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer,\n                Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779]."],"_category_examples.case":["\n    loop_\n    _geom_hbond.atom_site_id_D\n    _geom_hbond.atom_site_id_H\n    _geom_hbond.atom_site_id_A\n    _geom_hbond.dist_DH\n    _geom_hbond.dist_HA\n    _geom_hbond.dist_DA\n    _geom_hbond.angle_DHA\n    _geom_hbond.publ_flag\n\n    N6   HN6  OW   0.888  1.921  2.801  169.6  yes\n    OW   HO2  O7   0.917  1.923  2.793  153.5  yes\n    OW   HO1  N10  0.894  1.886  2.842  179.7  yes"]},"_geom_hbond.angle_dha":{"_item_description.description":["              The angle in degrees defined by the donor-, hydrogen- and\n               acceptor-atom sites in a hydrogen bond."],"_item.name":["_geom_hbond.angle_DHA"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_hbond_angle_DHA"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_hbond.angle_DHA_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_hbond.angle_dha_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _geom_hbond.angle_DHA."],"_item.name":["_geom_hbond.angle_DHA_esd"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_hbond.angle_DHA"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_hbond.atom_site_id_a":{"_item_description.description":["              The identifier of the acceptor-atom site that defines the\n               hydrogen bond.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_hbond.atom_site_id_A"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_atom_site_label_A"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_hbond.atom_site_id_D","_geom_hbond.atom_site_id_H"]},"_geom_hbond.atom_site_label_alt_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_alt_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_asym_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_asym_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_atom_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_atom_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_comp_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_comp_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_seq_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_seq_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_id_d":{"_item_description.description":["              The identifier of the donor-atom site that defines the hydrogen\n               bond.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_hbond.atom_site_id_D"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_atom_site_label_D"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_hbond.atom_site_id_A","_geom_hbond.atom_site_id_H"]},"_geom_hbond.atom_site_label_alt_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_alt_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_asym_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_asym_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_atom_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_atom_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_comp_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_comp_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_seq_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_seq_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_id_h":{"_item_description.description":["              The identifier of the hydrogen-atom site that defines the\n               hydrogen bond.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_hbond.atom_site_id_H"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_atom_site_label_H"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_hbond.atom_site_id_A","_geom_hbond.atom_site_id_D"]},"_geom_hbond.atom_site_label_alt_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_alt_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_asym_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_asym_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_atom_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_atom_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_comp_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_comp_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_label_seq_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_label_seq_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_asym_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_asym_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_atom_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_atom_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_comp_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_comp_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_seq_id_a":{"_item_description.description":["              An optional identifier of the acceptor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_seq_id_A"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_asym_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_asym_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_atom_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_atom_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_comp_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_comp_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_seq_id_d":{"_item_description.description":["              An optional identifier of the donor-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_seq_id_D"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_asym_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_asym_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_atom_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_atom_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_comp_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_comp_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.atom_site_auth_seq_id_h":{"_item_description.description":["              An optional identifier of the hydrogen-atom site that defines\n               the hydrogen bond.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_hbond.atom_site_auth_seq_id_H"],"_item.mandatory_code":["no"]},"_geom_hbond.dist_da":{"_item_description.description":["              The distance in angstroms between the donor- and acceptor-atom\n               sites in a hydrogen bond."],"_item.name":["_geom_hbond.dist_DA"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_hbond_distance_DA"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_hbond.dist_DA_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_hbond.dist_da_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               in angstroms of _geom_hbond.dist_DA."],"_item.name":["_geom_hbond.dist_DA_esd"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_hbond.dist_DH"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_hbond.dist_dh":{"_item_description.description":["              The distance in angstroms between the donor- and hydrogen-atom\n               sites in a hydrogen bond."],"_item.name":["_geom_hbond.dist_DH"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_hbond_distance_DH"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_hbond.dist_DH_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_hbond.dist_dh_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               in angstroms of _geom_hbond.dist_DH."],"_item.name":["_geom_hbond.dist_DH_esd"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_hbond.dist_DH"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_hbond.dist_ha":{"_item_description.description":["              The distance in angstroms between the hydrogen- and acceptor-\n               atom sites in a hydrogen bond."],"_item.name":["_geom_hbond.dist_HA"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_hbond_distance_HA"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_geom_hbond.dist_HA_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_geom_hbond.dist_ha_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               in angstroms of _geom_hbond.dist_HA."],"_item.name":["_geom_hbond.dist_HA_esd"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_hbond.dist_HA"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_geom_hbond.publ_flag":{"_item_description.description":["              This code signals whether the hydrogen-bond information is\n               referred to in a publication or should be placed in a table of\n               significant hydrogen-bond geometry."],"_item.name":["_geom_hbond.publ_flag"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_hbond_publ_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["do not include bond in special list","abbreviation for \"no\"","do include bond in special list","abbreviation for \"yes\""]},"_geom_hbond.site_symmetry_a":{"_item_description.description":["              The symmetry code of the acceptor-atom site that defines the\n               hydrogen bond."],"_item.name":["_geom_hbond.site_symmetry_A"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_site_symmetry_A"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_hbond.site_symmetry_d":{"_item_description.description":["              The symmetry code of the donor-atom site that defines the\n               hydrogen bond."],"_item.name":["_geom_hbond.site_symmetry_D"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_site_symmetry_D"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_hbond.site_symmetry_h":{"_item_description.description":["              The symmetry code of the hydrogen-atom site that defines the\n               hydrogen bond."],"_item.name":["_geom_hbond.site_symmetry_H"],"_item.category_id":["geom_hbond"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_hbond_site_symmetry_H"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"geom_torsion":{"_category.description":["              Data items in the GEOM_TORSION category record details about\n               torsion angles as calculated from the\n               contents of the ATOM, CELL and SYMMETRY data.\n\n               The vector direction _geom_torsion.atom_site_id_2 to\n               _geom_torsion.atom_site_id_3 is the viewing direction, and the\n               torsion angle is the angle of twist required to superimpose the\n               projection of the vector between site 2 and site 1 onto the\n               projection of the vector between site 3 and site 4. Clockwise\n               torsions are positive, anticlockwise torsions are negative.\n\n               Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523."],"_category.id":["geom_torsion"],"_category.mandatory_code":["no"],"_category_key.name":["_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_3","_geom_torsion.atom_site_id_4","_geom_torsion.site_symmetry_1","_geom_torsion.site_symmetry_2","_geom_torsion.site_symmetry_3","_geom_torsion.site_symmetry_4"],"_category_group.id":["inclusive_group","geom_group"],"_category_examples.detail":["\n    Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne\n                [Acta Cryst. (1992), C48, 2262-2264]."],"_category_examples.case":["\n    loop_\n    _geom_torsion.atom_site_id_1\n    _geom_torsion.atom_site_id_2\n    _geom_torsion.atom_site_id_3\n    _geom_torsion.atom_site_id_4\n    _geom_torsion.value\n    _geom_torsion.site_symmetry_1\n    _geom_torsion.site_symmetry_2\n    _geom_torsion.site_symmetry_3\n    _geom_torsion.site_symmetry_4\n    _geom_torsion.publ_flag\n     C(9)   O(2)    C(7)    C(2)     71.8  .  .  .  .      yes\n     C(7)   O(2)    C(9)    C(10)  -168.0  .  .  .  2_666  yes\n     C(10)  O(3)    C(8)    C(6)   -167.7  .  .  .  .      yes\n     C(8)   O(3)    C(10)   C(9)    -69.7  .  .  .  2_666  yes\n     O(1)   C(1)    C(2)    C(3)   -179.5  .  .  .  .      no\n     O(1)   C(1)    C(2)    C(7)     -0.6  .  .  .  .      no"]},"_geom_torsion.atom_site_id_1":{"_item_description.description":["              The identifier of the first of the four atom sites that define\n               the torsion angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_torsion.atom_site_id_1"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_atom_site_label_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_3","_geom_torsion.atom_site_id_4"]},"_geom_torsion.atom_site_label_alt_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_alt_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_id_2":{"_item_description.description":["              The identifier of the second of the four atom sites that define\n               the torsion angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_torsion.atom_site_id_2"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_atom_site_label_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_3","_geom_torsion.atom_site_id_4"]},"_geom_torsion.atom_site_label_alt_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_alt_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_id_3":{"_item_description.description":["              The identifier of the third of the four atom sites that define\n               the torsion angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_torsion.atom_site_id_3"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_atom_site_label_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_4"]},"_geom_torsion.atom_site_label_alt_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_alt_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_atom_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_atom_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_comp_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_comp_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_seq_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_seq_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_asym_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_asym_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_id_4":{"_item_description.description":["              The identifier of the fourth of the four atom sites that define\n               the torsion angle.\n\n               This data item is a pointer to _atom_site.id in the ATOM_SITE\n               category."],"_item.name":["_geom_torsion.atom_site_id_4"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_atom_site_label_4"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_geom_torsion.atom_site_id_1","_geom_torsion.atom_site_id_2","_geom_torsion.atom_site_id_3"]},"_geom_torsion.atom_site_label_alt_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_alt_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_alt_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_atom_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_atom_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_comp_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_comp_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_seq_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_seq_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_label_asym_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_label_asym_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_atom_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_atom_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_asym_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_asym_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_comp_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_comp_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_seq_id_1":{"_item_description.description":["              An optional identifier of the first of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_seq_id_1"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_atom_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_atom_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_asym_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_asym_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_comp_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_comp_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_seq_id_2":{"_item_description.description":["              An optional identifier of the second of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_seq_id_2"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_atom_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_atom_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_asym_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_asym_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_comp_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_comp_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_seq_id_3":{"_item_description.description":["              An optional identifier of the third of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_seq_id_3"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_atom_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_atom_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_asym_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_asym_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_comp_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_comp_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.atom_site_auth_seq_id_4":{"_item_description.description":["              An optional identifier of the fourth of the four atom sites that\n               define the torsion angle.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_geom_torsion.atom_site_auth_seq_id_4"],"_item.mandatory_code":["no"]},"_geom_torsion.publ_flag":{"_item_description.description":["              This code signals whether the torsion angle is referred to in a\n               publication or should be placed in a table of significant\n               torsion angles."],"_item.name":["_geom_torsion.publ_flag"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_torsion_publ_flag"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["do not include angle in special list","abbreviation for \"no\"","do include angle in special list","abbreviation for \"yes\""]},"_geom_torsion.site_symmetry_1":{"_item_description.description":["              The symmetry code of the first of the four atom sites that\n               define the torsion angle."],"_item.name":["_geom_torsion.site_symmetry_1"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_site_symmetry_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_torsion.site_symmetry_2":{"_item_description.description":["              The symmetry code of the second of the four atom sites that\n               define the torsion angle."],"_item.name":["_geom_torsion.site_symmetry_2"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_site_symmetry_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_torsion.site_symmetry_3":{"_item_description.description":["              The symmetry code of the third of the four atom sites that\n               define the torsion angle."],"_item.name":["_geom_torsion.site_symmetry_3"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_site_symmetry_3"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_torsion.site_symmetry_4":{"_item_description.description":["              The symmetry code of the fourth of the four atom sites that\n               define the torsion angle."],"_item.name":["_geom_torsion.site_symmetry_4"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_geom_torsion_site_symmetry_4"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["1_555"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_geom_torsion.value":{"_item_description.description":["              The value of the torsion angle in degrees."],"_item.name":["_geom_torsion.value"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_geom_torsion"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_geom_torsion.value_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"]},"_geom_torsion.value_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _geom_torsion.value."],"_item.name":["_geom_torsion.value_esd"],"_item.category_id":["geom_torsion"],"_item.mandatory_code":["no"],"_item_related.related_name":["_geom_torsion.value"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"journal":{"_category.description":["              Data items in the JOURNAL category record details about the\n               book-keeping by the journal staff when processing\n               a data block submitted for publication.\n\n               The creator of a data block will not normally specify these data.\n               The data names are not defined in the dictionary because they are\n               for journal use only."],"_category.id":["journal"],"_category.mandatory_code":["no"],"_category_key.name":["_journal.entry_id"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith\n                & Tozer (1991). Acta Cryst. C47, 2276-2277]."],"_category_examples.case":["\n    _journal.entry_id                 'TOZ'\n    _journal.date_recd_electronic     1991-04-15\n    _journal.date_from_coeditor       1991-04-18\n    _journal.date_accepted            1991-04-18\n    _journal.date_printers_first      1991-08-07\n    _journal.date_proofs_out          1991-08-07\n    _journal.coeditor_code            HL0007\n    _journal.techeditor_code          C910963\n    _journal.coden_ASTM               ACSCEE\n    _journal.name_full      'Acta Crystallographica Section C'\n    _journal.year                     1991\n    _journal.volume                   47\n    _journal.issue                    NOV91\n    _journal.page_first               2276\n    _journal.page_last                2277"]},"_journal.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_journal.entry_id"],"_item.mandatory_code":["yes"]},"_journal.coden_astm":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coden_ASTM"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coden_ASTM"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.coden_cambridge":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coden_Cambridge"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coden_Cambridge"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.coeditor_address":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coeditor_address"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coeditor_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_journal.coeditor_code":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coeditor_code"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coeditor_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.coeditor_email":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coeditor_email"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coeditor_email"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.coeditor_fax":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.coeditor_fax"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_coeditor_fax"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.coeditor_name":{"_item_description.description":["              Journal data items are defined by the journal 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staff."],"_item.name":["_journal.issue"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_issue"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.language":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.language"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_language"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.name_full":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.name_full"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_name_full"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.page_first":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.page_first"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_page_first"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.page_last":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.page_last"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_page_last"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.paper_category":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.paper_category"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_paper_category"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.suppl_publ_number":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.suppl_publ_number"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_suppl_publ_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.suppl_publ_pages":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.suppl_publ_pages"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_suppl_publ_pages"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.techeditor_address":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.techeditor_address"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_techeditor_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_journal.techeditor_code":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.techeditor_code"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_techeditor_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.techeditor_email":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.techeditor_email"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_techeditor_email"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.techeditor_fax":{"_item_description.description":["              Journal data items are defined by the journal staff."],"_item.name":["_journal.techeditor_fax"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_techeditor_fax"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal.techeditor_name":{"_item_description.description":["              Journal data items are defined by the journal 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staff."],"_item.name":["_journal.year"],"_item.category_id":["journal"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_year"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"journal_index":{"_category.description":["              Data items in the JOURNAL_INDEX category are used to list terms\n               used to generate the journal indexes.\n\n               The creator of a data block will not normally specify these data\n               items."],"_category.id":["journal_index"],"_category.mandatory_code":["no"],"_category_key.name":["_journal_index.type","_journal_index.term"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell\n                [Acta Cryst. (1994), C50, 2067-2069]."],"_category_examples.case":["\n    loop_\n    _journal_index.type\n    _journal_index.term\n    _journal_index.subterm\n      O   C16H19NO4            .\n      S   alkaloids           (-)-norcocaine\n      S   (-)-norcocaine       .\n      S\n    ;  [2R,3S-(2\\b,3\\b)]-methyl\n       3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate\n    ;\n        ."]},"_journal_index.subterm":{"_item_description.description":["              Journal index data items are defined by the journal staff."],"_item.name":["_journal_index.subterm"],"_item.category_id":["journal_index"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_index_subterm"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal_index.term":{"_item_description.description":["              Journal index data items are defined by the journal staff."],"_item.name":["_journal_index.term"],"_item.category_id":["journal_index"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_index_term"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_journal_index.type":{"_item_description.description":["              Journal index data items are defined by the journal staff."],"_item.name":["_journal_index.type"],"_item.category_id":["journal_index"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_journal_index_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"phasing":{"_category.description":["              Data items in the PHASING category record details about the\n               phasing of the structure, listing the various methods used in\n               the phasing process. Details about the application of each\n               method are listed in the appropriate subcategories."],"_category.id":["phasing"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing.method"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    loop_\n    _phasing.method\n    'mir'\n    'averaging'"]},"_phasing.method":{"_item_description.description":["              A listing of the method or methods used to phase this\n               structure."],"_item.name":["_phasing.method"],"_item.category_id":["phasing"],"_item.mandatory_code":["yes"],"_item_type.code":["ucode"],"_item_examples.case":["abinitio","averaging","dm","isas","isir","isomorphous","mad","mir","miras","mr","sir","siras"],"_item_examples.detail":["                                 phasing by ab initio methods","                                 phase improvement by averaging over multiple\n                                  images of the structure","                                 phasing by direct methods","                                 phasing by iterative single-wavelength\n                                  anomalous scattering","                                 phasing by iterative single-wavelength\n                                  isomorphous replacement","                                 phasing beginning with phases calculated from\n                                  an isomorphous structure","                                 phasing by multiple-wavelength anomalous\n                                  dispersion","                                 phasing by multiple isomorphous replacement","                                 phasing by multiple isomorphous replacement\n                                  with anomalous scattering","                                 phasing by molecular replacement","                                 phasing by single isomorphous replacement","                                 phasing by single isomorphous replacement\n                                  with anomalous scattering"]},"phasing_averaging":{"_category.description":["              Data items in the PHASING_AVERAGING category record details\n               about the phasing of the structure where methods involving\n               averaging of multiple observations of the molecule in the\n               asymmetric unit are involved."],"_category.id":["phasing_averaging"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_averaging.entry_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    _phasing_averaging.entry_id     'EXAMHYPO'\n    _phasing_averaging.method\n    ; Iterative threefold averaging alternating with phase\n      extensions by 0.5 reciprocal lattice units per cycle.\n    ;\n    _phasing_averaging.details\n    ; The position of the threefold axis was redetermined every\n      five cycles.\n    ;"]},"_phasing_averaging.details":{"_item_description.description":["              A description of special aspects of the averaging process."],"_item.name":["_phasing_averaging.details"],"_item.category_id":["phasing_averaging"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_phasing_averaging.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_phasing_averaging.entry_id"],"_item.mandatory_code":["yes"]},"_phasing_averaging.method":{"_item_description.description":["              A description of the phase-averaging phasing method used to\n               phase this structure.\n\n               Note that this is not the computer program used, which is\n               described in the SOFTWARE category, but rather the method\n               itself.\n\n               This data item should be used to describe significant\n               methodological options used within the phase-averaging program."],"_item.name":["_phasing_averaging.method"],"_item.category_id":["phasing_averaging"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"phasing_isomorphous":{"_category.description":["              Data items in the PHASING_ISOMORPHOUS category record details\n               about the phasing of the structure where a model isomorphous\n               to the structure being phased was used to generate the initial\n               phases."],"_category.id":["phasing_isomorphous"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_isomorphous.entry_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 4PHV and laboratory records for the\n                structure corresponding to PDB entry 4PHV."],"_category_examples.case":["\n    _phasing_isomorphous.parent            'PDB entry 5HVP'\n    _phasing_isomorphous.details\n    ; The inhibitor and all solvent atoms were removed from the\n      parent structure before beginning refinement. All static\n      disorder present in the parent structure was also removed.\n    ;"]},"_phasing_isomorphous.details":{"_item_description.description":["              A description of special aspects of the isomorphous phasing."],"_item.name":["_phasing_isomorphous.details"],"_item.category_id":["phasing_isomorphous"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Residues 13-18 were eliminated from the\n                                  starting model as it was anticipated that\n                                  binding of the inhibitor would cause a\n                                  structural rearrangement in this part of the\n                                  structure."]},"_phasing_isomorphous.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_phasing_isomorphous.entry_id"],"_item.mandatory_code":["yes"]},"_phasing_isomorphous.method":{"_item_description.description":["              A description of the isomorphous-phasing method used to\n               phase this structure.\n\n               Note that this is not the computer program used, which is\n               described in the SOFTWARE category, but rather the method\n               itself.\n\n               This data item should be used to describe significant\n               methodological options used within the isomorphous phasing\n               program."],"_item.name":["_phasing_isomorphous.method"],"_item.category_id":["phasing_isomorphous"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Iterative threefold averaging alternating with\n                                  phase extension by 0.5 reciprocal lattice\n                                  units per cycle."]},"_phasing_isomorphous.parent":{"_item_description.description":["              Reference to the structure used to generate starting phases\n               if the structure referenced in this data block was phased\n               by virtue of being isomorphous to a known structure (e.g.\n               a mutant that crystallizes in the same space group as the\n               wild-type protein.)"],"_item.name":["_phasing_isomorphous.parent"],"_item.category_id":["phasing_isomorphous"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"phasing_mad":{"_category.description":["              Data items in the PHASING_MAD category record details about\n               the phasing of the structure where methods involving\n               multiple-wavelength anomalous-dispersion techniques are involved."],"_category.id":["phasing_MAD"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MAD.entry_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Shapiro et al. [Nature (London)\n                (1995), 374, 327-337]."],"_category_examples.case":["\n    _phasing_MAD.entry_id        'NCAD'"]},"_phasing_mad.details":{"_item_description.description":["              A description of special aspects of the MAD phasing."],"_item.name":["_phasing_MAD.details"],"_item.category_id":["phasing_MAD"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_phasing_mad.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_phasing_MAD.entry_id"],"_item.mandatory_code":["yes"]},"_phasing_mad.method":{"_item_description.description":["              A description of the MAD phasing method used to phase\n               this structure.\n\n               Note that this is not the computer program used, which is\n               described in the SOFTWARE category, but rather the method\n               itself.\n\n               This data item should be used to describe significant\n               methodological options used within the MAD phasing program."],"_item.name":["_phasing_MAD.method"],"_item.category_id":["phasing_MAD"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"phasing_mad_clust":{"_category.description":["              Data items in the PHASING_MAD_CLUST category record details\n               about a cluster of experiments that contributed to the\n               generation of a set of phases."],"_category.id":["phasing_MAD_clust"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MAD_clust.expt_id","_phasing_MAD_clust.id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Shapiro et al. [Nature (London)\n                (1995), 374, 327-337]."],"_category_examples.case":["\n    loop_\n    _phasing_MAD_clust.id\n    _phasing_MAD_clust.expt_id\n    _phasing_MAD_clust.number_set\n      '4 wavelength'  1  4\n      '5 wavelength'  1  5\n      '5 wavelength'  2  5"]},"_phasing_mad_clust.expt_id":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_expt.id in the\n               PHASING_MAD_EXPT category."],"_item.name":["_phasing_MAD_clust.expt_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_clust.id":{"_item_description.description":["              The value of _phasing_MAD_clust.id must, together with\n               _phasing_MAD_clust.expt_id, uniquely identify a record in the\n               PHASING_MAD_CLUST list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_phasing_MAD_clust.id","_phasing_MAD_set.clust_id","_phasing_MAD_ratio.clust_id"],"_item.category_id":["phasing_MAD_clust","phasing_MAD_set","phasing_MAD_ratio"],"_item.mandatory_code":["yes","yes","yes"],"_item_linked.child_name":["_phasing_MAD_set.clust_id","_phasing_MAD_ratio.clust_id"],"_item_linked.parent_name":["_phasing_MAD_clust.id","_phasing_MAD_clust.id"],"_item_type.code":["code"]},"_phasing_mad_clust.number_set":{"_item_description.description":["              The number of data sets in this cluster of data sets."],"_item.name":["_phasing_MAD_clust.number_set"],"_item.category_id":["phasing_MAD_clust"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"phasing_mad_expt":{"_category.description":["              Data items in the PHASING_MAD_EXPT category record details about\n               a MAD phasing experiment, such as the number of experiments that\n               were clustered together to produce a set of phases or the\n               statistics for those phases."],"_category.id":["phasing_MAD_expt"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MAD_expt.id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Shapiro et al. [Nature (London)\n                (1995), 374, 327-337]."],"_category_examples.case":["\n    loop_\n    _phasing_MAD_expt.id\n    _phasing_MAD_expt.number_clust\n    _phasing_MAD_expt.R_normal_all\n    _phasing_MAD_expt.R_normal_anom_scat\n    _phasing_MAD_expt.delta_delta_phi\n    _phasing_MAD_expt.delta_phi_sigma\n    _phasing_MAD_expt.mean_fom\n      1  2  0.063  0.451  58.5  20.3  0.88\n      2  1  0.051  0.419  36.8  18.2  0.93"]},"_phasing_mad_expt.delta_delta_phi":{"_item_description.description":["              The difference between two independent determinations of\n               _phasing_MAD_expt.delta_phi."],"_item.name":["_phasing_MAD_expt.delta_delta_phi"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_expt.delta_phi":{"_item_description.description":["              The phase difference between F~t~(h), the structure factor due\n               to normal scattering from all atoms, and F~a~(h), the structure\n               factor due to normal scattering from only the anomalous\n               scatterers."],"_item.name":["_phasing_MAD_expt.delta_phi"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_phasing_MAD_expt.delta_phi_sigma"],"_item_related.function_code":["associated_esd"]},"_phasing_mad_expt.delta_phi_sigma":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MAD_expt.delta_phi."],"_item.name":["_phasing_MAD_expt.delta_phi_sigma"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MAD_expt.delta_phi"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_phasing_mad_expt.id":{"_item_description.description":["              The value of _phasing_MAD_expt.id must uniquely identify each\n               record in the PHASING_MAD_EXPT list."],"_item.name":["_phasing_MAD_expt.id","_phasing_MAD_clust.expt_id","_phasing_MAD_set.expt_id","_phasing_MAD_ratio.expt_id"],"_item.category_id":["phasing_MAD_expt","phasing_MAD_clust","phasing_MAD_set","phasing_MAD_ratio"],"_item.mandatory_code":["yes","yes","yes","yes"],"_item_linked.child_name":["_phasing_MAD_clust.expt_id","_phasing_MAD_set.expt_id","_phasing_MAD_ratio.expt_id"],"_item_linked.parent_name":["_phasing_MAD_expt.id","_phasing_MAD_expt.id","_phasing_MAD_expt.id"],"_item_type.code":["code"]},"_phasing_mad_expt.mean_fom":{"_item_description.description":["              The mean figure of merit."],"_item.name":["_phasing_MAD_expt.mean_fom"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_expt.number_clust":{"_item_description.description":["              The number of clusters of data sets in this phasing experiment."],"_item.name":["_phasing_MAD_expt.number_clust"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_phasing_mad_expt.r_normal_all":{"_item_description.description":["              Definition..."],"_item.name":["_phasing_MAD_expt.R_normal_all"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_expt.r_normal_anom_scat":{"_item_description.description":["              Definition..."],"_item.name":["_phasing_MAD_expt.R_normal_anom_scat"],"_item.category_id":["phasing_MAD_expt"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"phasing_mad_ratio":{"_category.description":["              Data items in the PHASING_MAD_RATIO category record\n               the ratios of phasing statistics between pairs of data sets\n               in a MAD phasing experiment, in given shells of resolution."],"_category.id":["phasing_MAD_ratio"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MAD_ratio.clust_id","_phasing_MAD_ratio.expt_id","_phasing_MAD_ratio.wavelength_1","_phasing_MAD_ratio.wavelength_2"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Shapiro et al. [Nature (London)\n                (1995), 374, 327-337]."],"_category_examples.case":["\n    loop_\n    _phasing_MAD_ratio.expt_id\n    _phasing_MAD_ratio.clust_id\n    _phasing_MAD_ratio.wavelength_1\n    _phasing_MAD_ratio.wavelength_2\n    _phasing_MAD_ratio.d_res_low\n    _phasing_MAD_ratio.d_res_high\n    _phasing_MAD_ratio.ratio_two_wl\n    _phasing_MAD_ratio.ratio_one_wl\n    _phasing_MAD_ratio.ratio_one_wl_centric\n     1 '4 wavelength' 1.4013 1.4013 20.00 4.00     . 0.084 0.076\n     1 '4 wavelength' 1.4013 1.3857 20.00 4.00 0.067     .     .\n     1 '4 wavelength' 1.4013 1.3852 20.00 4.00 0.051     .     .\n     1 '4 wavelength' 1.4013 1.3847 20.00 4.00 0.044     .     .\n     1 '4 wavelength' 1.3857 1.3857 20.00 4.00     . 0.110 0.049\n     1 '4 wavelength' 1.3857 1.3852 20.00 4.00 0.049     .     .\n     1 '4 wavelength' 1.3857 1.3847 20.00 4.00 0.067     .     .\n     1 '4 wavelength' 1.3852 1.3852 20.00 4.00     . 0.149 0.072\n     1 '4 wavelength' 1.3852 1.3847 20.00 4.00 0.039     .     .\n     1 '4 wavelength' 1.3847 1.3847 20.00 4.00     . 0.102 0.071\n\n     1 '4 wavelength' 1.4013 1.4013  4.00 3.00     . 0.114 0.111\n     1 '4 wavelength' 1.4013 1.3857  4.00 3.00 0.089     .     .\n     1 '4 wavelength' 1.4013 1.3852  4.00 3.00 0.086     .     .\n     1 '4 wavelength' 1.4013 1.3847  4.00 3.00 0.077     .     .\n     1 '4 wavelength' 1.3857 1.3857  4.00 3.00     . 0.140 0.127\n     1 '4 wavelength' 1.3857 1.3852  4.00 3.00 0.085     .     .\n     1 '4 wavelength' 1.3857 1.3847  4.00 3.00 0.089     .     .\n     1 '4 wavelength' 1.3852 1.3852  4.00 3.00     . 0.155 0.119\n     1 '4 wavelength' 1.3852 1.3847  4.00 3.00 0.082     .     .\n     1 '4 wavelength' 1.3847 1.3847  4.00 3.00     . 0.124 0.120\n\n     1 '5 wavelength' 1.3857 1.3857 20.00 4.00     . 0.075 0.027\n     1 '5 wavelength' 1.3857 1.3852 20.00 4.00 0.041     .     .\n     1 '5 wavelength' 1.3857 1.3847 20.00 4.00 0.060     .     .\n     1 '5 wavelength' 1.3857 1.3784 20.00 4.00 0.057     .     .\n     1 '5 wavelength' 1.3857 1.2862 20.00 4.00 0.072     .     .\n     1 '5 wavelength' 1.3852 1.3852 20.00 4.00     . 0.105 0.032\n     1 '5 wavelength' 1.3852 1.3847 20.00 4.00 0.036     .     .\n     1 '5 wavelength' 1.3852 1.3784 20.00 4.00 0.044     .     .\n     1 '5 wavelength' 1.3852 1.2862 20.00 4.00 0.065     .     .\n     1 '5 wavelength' 1.3847 1.3847 20.00 4.00     . 0.072 0.031\n     1 '5 wavelength' 1.3847 1.3784 20.00 4.00 0.040     .     .\n     1 '5 wavelength' 1.3847 1.2862 20.00 4.00 0.059     .     .\n     1 '5 wavelength' 1.3784 1.3784 20.00 4.00     . 0.059 0.032\n     1 '5 wavelength' 1.3784 1.2862 20.00 4.00 0.059     .     .\n     1 '5 wavelength' 1.2862 1.3847 20.00 4.00     . 0.058 0.028\n\n     1 '5 wavelength' 1.3857 1.3857  4.00 3.00     . 0.078 0.075\n     1 '5 wavelength' 1.3857 1.3852  4.00 3.00 0.059     .     .\n     1 '5 wavelength' 1.3857 1.3847  4.00 3.00 0.067     .     .\n     1 '5 wavelength' 1.3857 1.3784  4.00 3.00 0.084     .     .\n     1 '5 wavelength' 1.3857 1.2862  4.00 3.00 0.073     .     .\n     1 '5 wavelength' 1.3852 1.3852  4.00 3.00     . 0.101 0.088\n     1 '5 wavelength' 1.3852 1.3847  4.00 3.00 0.066     .     .\n     1 '5 wavelength' 1.3852 1.3784  4.00 3.00 0.082     .     .\n     1 '5 wavelength' 1.3852 1.2862  4.00 3.00 0.085     .     .\n     1 '5 wavelength' 1.3847 1.3847  4.00 3.00     . 0.097 0.074\n     1 '5 wavelength' 1.3847 1.3784  4.00 3.00 0.081     .     .\n     1 '5 wavelength' 1.3847 1.2862  4.00 3.00 0.085     .     .\n     1 '5 wavelength' 1.3784 1.3784  4.00 3.00     . 0.114 0.089\n     1 '5 wavelength' 1.3784 1.2862  4.00 3.00 0.103     .     .\n     1 '5 wavelength' 1.2862 1.2862  4.00 3.00     . 0.062 0.060\n\n     2 '5 wavelength' 0.7263 0.7263 15.00 3.00     . 0.035 0.026\n     2 '5 wavelength' 0.7263 0.7251 15.00 3.00 0.028     .     .\n     2 '5 wavelength' 0.7263 0.7284 15.00 3.00 0.023     .     .\n     2 '5 wavelength' 0.7263 0.7246 15.00 3.00 0.025     .     .\n     2 '5 wavelength' 0.7263 0.7217 15.00 3.00 0.026     .     .\n     2 '5 wavelength' 0.7251 0.7251 15.00 3.00     . 0.060 0.026\n     2 '5 wavelength' 0.7251 0.7284 15.00 3.00 0.029     .     .\n     2 '5 wavelength' 0.7251 0.7246 15.00 3.00 0.031     .     .\n     2 '5 wavelength' 0.7251 0.7217 15.00 3.00 0.035     .     .\n     2 '5 wavelength' 0.7284 0.7284 15.00 3.00     . 0.075 0.030\n     2 '5 wavelength' 0.7284 0.7246 15.00 3.00 0.023     .     .\n     2 '5 wavelength' 0.7284 0.7217 15.00 3.00 0.027     .     .\n     2 '5 wavelength' 0.7246 0.7246 15.00 3.00     . 0.069 0.026\n     2 '5 wavelength' 0.7246 0.7217 15.00 3.00 0.024     .     .\n     2 '5 wavelength' 0.7217 0.7284 15.00 3.00     . 0.060 0.028\n\n     2 '5 wavelength' 0.7263 0.7263  3.00 1.90     . 0.060 0.050\n     2 '5 wavelength' 0.7263 0.7251  3.00 1.90 0.056     .     .\n     2 '5 wavelength' 0.7263 0.7284  3.00 1.90 0.055     .     .\n     2 '5 wavelength' 0.7263 0.7246  3.00 1.90 0.053     .     .\n     2 '5 wavelength' 0.7263 0.7217  3.00 1.90 0.056     .     .\n     2 '5 wavelength' 0.7251 0.7251  3.00 1.90     . 0.089 0.050\n     2 '5 wavelength' 0.7251 0.7284  3.00 1.90 0.054     .     .\n     2 '5 wavelength' 0.7251 0.7246  3.00 1.90 0.058     .     .\n     2 '5 wavelength' 0.7251 0.7217  3.00 1.90 0.063     .     .\n     2 '5 wavelength' 0.7284 0.7284  3.00 1.90     . 0.104 0.057\n     2 '5 wavelength' 0.7284 0.7246  3.00 1.90 0.052     .     .\n     2 '5 wavelength' 0.7284 0.7217  3.00 1.90 0.057     .     .\n     2 '5 wavelength' 0.7246 0.7246  3.00 1.90     . 0.098 0.052\n     2 '5 wavelength' 0.7246 0.7217  3.00 1.90 0.054     .     .\n     2 '5 wavelength' 0.7217 0.7284  3.00 1.90     . 0.089 0.060"]},"_phasing_mad_ratio.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data used for the comparison of Bijvoet differences.\n               This is called the highest resolution."],"_item.name":["_phasing_MAD_ratio.d_res_high"],"_item.category_id":["phasing_MAD_ratio"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_ratio.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data used for the comparison of Bijvoet differences.\n               This is called the lowest resolution."],"_item.name":["_phasing_MAD_ratio.d_res_low"],"_item.category_id":["phasing_MAD_ratio"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_ratio.expt_id":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_expt.id in the\n               PHASING_MAD_EXPT category."],"_item.name":["_phasing_MAD_ratio.expt_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_ratio.clust_id":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_clust.id in\n               the PHASING_MAD_CLUST category."],"_item.name":["_phasing_MAD_ratio.clust_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_ratio.ratio_one_wl":{"_item_description.description":["              The root-mean-square Bijvoet difference at one wavelength for\n               all reflections."],"_item.name":["_phasing_MAD_ratio.ratio_one_wl"],"_item.category_id":["phasing_MAD_ratio"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_ratio.ratio_one_wl_centric":{"_item_description.description":["              The root-mean-square Bijvoet difference at one wavelength for\n               centric reflections. This would be equal to zero for perfect\n               data and thus serves as an estimate of the noise in the\n               anomalous signals."],"_item.name":["_phasing_MAD_ratio.ratio_one_wl_centric"],"_item.category_id":["phasing_MAD_ratio"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_ratio.ratio_two_wl":{"_item_description.description":["              The root-mean-square dispersive Bijvoet difference between\n               two wavelengths for all reflections."],"_item.name":["_phasing_MAD_ratio.ratio_two_wl"],"_item.category_id":["phasing_MAD_ratio"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_ratio.wavelength_1":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_set.wavelength in\n               the PHASING_MAD_SET category."],"_item.name":["_phasing_MAD_ratio.wavelength_1"],"_item.mandatory_code":["yes"]},"_phasing_mad_ratio.wavelength_2":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_set.wavelength in\n               the PHASING_MAD_SET category."],"_item.name":["_phasing_MAD_ratio.wavelength_2"],"_item.mandatory_code":["yes"]},"phasing_mad_set":{"_category.description":["              Data items in the PHASING_MAD_SET category record\n               details about the individual data sets used in a MAD phasing\n               experiment."],"_category.id":["phasing_MAD_set"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MAD_set.expt_id","_phasing_MAD_set.clust_id","_phasing_MAD_set.set_id","_phasing_MAD_set.wavelength"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Shapiro et al. [Nature (London)\n                (1995), 374, 327-337]."],"_category_examples.case":["\n    loop_\n    _phasing_MAD_set.expt_id\n    _phasing_MAD_set.clust_id\n    _phasing_MAD_set.set_id\n    _phasing_MAD_set.wavelength\n    _phasing_MAD_set.wavelength_details\n    _phasing_MAD_set.d_res_low\n    _phasing_MAD_set.d_res_high\n    _phasing_MAD_set.f_prime\n    _phasing_MAD_set.f_double_prime\n      1 '4 wavelength' aa 1.4013 'pre-edge'        20.00   3.00\n                                                  -12.48   3.80\n      1 '4 wavelength' bb 1.3857 'peak'           20.00   3.00\n                                                  -31.22  17.20\n      1 '4 wavelength' cc 1.3852 'edge'            20.00   3.00\n                                                  -13.97  29.17\n      1 '4 wavelength' dd 1.3847 'remote'          20.00   3.00\n                                                   -6.67  17.34\n      1 '5 wavelength' ee 1.3857 'ascending edge'  20.00   3.00\n                                                  -28.33  14.84\n      1 '5 wavelength' ff 1.3852 'peak'            20.00   3.00\n                                                  -21.50  30.23\n      1 '5 wavelength' gg 1.3847 'descending edge' 20.00   3.00\n                                                  -10.71  20.35\n      1 '5 wavelength' hh 1.3784 'remote 1'        20.00   3.00\n                                                  -14.45  11.84\n      1 '5 wavelength' ii 1.2862 'remote 2'        20.00   3.00\n                                                   -9.03   9.01\n      2 '5 wavelength' jj 0.7263 'pre-edge'        15.00   1.90\n                                                  -21.10   4.08\n      2 '5 wavelength' kk 0.7251 'edge'            15.00   1.90\n                                                  -34.72   7.92\n      2 '5 wavelength' ll 0.7248 'peak'            15.00   1.90\n                                                  -24.87  10.30\n      2 '5 wavelength' mm 0.7246 'descending edge' 15.00   1.90\n                                                  -17.43   9.62\n      2 '5 wavelength' nn 0.7217 'remote'          15.00   1.90\n                                                  -13.26   8.40"]},"_phasing_mad_set.clust_id":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_clust.id in\n               the PHASING_MAD_CLUST category."],"_item.name":["_phasing_MAD_set.clust_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_set.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data used for this set of data. This is called\n               the highest resolution."],"_item.name":["_phasing_MAD_set.d_res_high"],"_item.category_id":["phasing_MAD_set"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_set.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data used for this set of data. This is called\n               the lowest resolution."],"_item.name":["_phasing_MAD_set.d_res_low"],"_item.category_id":["phasing_MAD_set"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_set.expt_id":{"_item_description.description":["              This data item is a pointer to _phasing_MAD_expt.id in the\n               PHASING_MAD_EXPT category."],"_item.name":["_phasing_MAD_set.expt_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_set.f_double_prime":{"_item_description.description":["              The f'' component of the anomalous scattering factor for this\n               wavelength."],"_item.name":["_phasing_MAD_set.f_double_prime"],"_item.category_id":["phasing_MAD_set"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_set.f_prime":{"_item_description.description":["              The f' component of the anomalous scattering factor for this\n               wavelength."],"_item.name":["_phasing_MAD_set.f_prime"],"_item.category_id":["phasing_MAD_set"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mad_set.set_id":{"_item_description.description":["              This data item is a pointer to _phasing_set.id in the\n               PHASING_SET category."],"_item.name":["_phasing_MAD_set.set_id"],"_item.mandatory_code":["yes"]},"_phasing_mad_set.wavelength":{"_item_description.description":["              The wavelength at which this data set was measured."],"_item.name":["_phasing_MAD_set.wavelength","_phasing_MAD_ratio.wavelength_1","_phasing_MAD_ratio.wavelength_2"],"_item.category_id":["phasing_MAD_set","phasing_MAD_ratio","phasing_MAD_ratio"],"_item.mandatory_code":["yes","yes","yes"],"_item_linked.child_name":["_phasing_MAD_ratio.wavelength_1","_phasing_MAD_ratio.wavelength_2"],"_item_linked.parent_name":["_phasing_MAD_set.wavelength","_phasing_MAD_set.wavelength"],"_item_type.code":["float"]},"_phasing_mad_set.wavelength_details":{"_item_description.description":["              A descriptor for this wavelength in this cluster of data sets."],"_item.name":["_phasing_MAD_set.wavelength_details"],"_item.category_id":["phasing_MAD_set"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["peak","remote","ascending edge"]},"phasing_mir":{"_category.description":["              Data items in the PHASING_MIR category record details about\n               the phasing of the structure where methods involving isomorphous\n               replacement are involved.\n\n               All isomorphous-replacement-based techniques are covered\n               by this category, including single isomorphous replacement (SIR),\n               multiple isomorphous replacement (MIR) and single or multiple\n               isomorphous replacement plus anomalous scattering (SIRAS, MIRAS)."],"_category.id":["phasing_MIR"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR.entry_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.\n                (1993), 268, 10728-10738]."],"_category_examples.case":["\n    _phasing_MIR.method\n    ; Standard phase refinement (Blow & Crick, 1959)\n    ;"]},"_phasing_mir.details":{"_item_description.description":["              A description of special aspects of the isomorphous-replacement\n               phasing."],"_item.name":["_phasing_MIR.details"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_phasing_mir.d_res_high":{"_item_description.description":["              The lowest value in angstroms for the interplanar spacings\n               for the reflection data used for the native data set. This is\n               called the highest resolution."],"_item.name":["_phasing_MIR.d_res_high"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_phasing_MIR.ebi_d_res_high"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir.d_res_low":{"_item_description.description":["              The highest value in angstroms for the interplanar spacings\n               for the reflection data used for the native data set. This is\n               called the lowest resolution."],"_item.name":["_phasing_MIR.d_res_low"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_phasing_MIR.ebi_d_res_low"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_phasing_MIR.entry_id"],"_item.mandatory_code":["yes"]},"_phasing_mir.fom":{"_item_description.description":["              The mean value of the figure of merit m for all reflections\n               phased in the native data set.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR.FOM"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_fom"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir.fom_acentric":{"_item_description.description":["              The mean value of the figure of merit m for the acentric\n               reflections phased in the native data set.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR.FOM_acentric"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_fom_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir.fom_centric":{"_item_description.description":["              The mean value of the figure of merit m for the centric\n               reflections phased in the native data set.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR.FOM_centric"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_fom_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir.method":{"_item_description.description":["              A description of the MIR phasing method applied to phase this\n               structure.\n\n               Note that this is not the computer program used, which is\n               described in the SOFTWARE category, but rather the method\n               itself.\n\n               This data item should be used to describe significant\n               methodological options used within the MIR phasing program."],"_item.name":["_phasing_MIR.method"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_phasing_mir.reflns":{"_item_description.description":["              The total number of reflections phased in the native data set."],"_item.name":["_phasing_MIR.reflns"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_reflns"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir.reflns_acentric":{"_item_description.description":["              The number of acentric reflections phased in the native data\n               set."],"_item.name":["_phasing_MIR.reflns_acentric"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_reflns_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir.reflns_centric":{"_item_description.description":["              The number of centric reflections phased in the native data\n               set."],"_item.name":["_phasing_MIR.reflns_centric"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_reflns_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir.reflns_criterion":{"_item_description.description":["              Criterion used to limit the reflections used in the phasing\n               calculations."],"_item.name":["_phasing_MIR.reflns_criterion"],"_item.category_id":["phasing_MIR"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR.ebi_reflns_criteria"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["text"],"_item_examples.case":["> 4 \\s(I)"]},"phasing_mir_der":{"_category.description":["              Data items in the PHASING_MIR_DER category record details\n               about individual derivatives used in the phasing of the\n               structure when methods involving isomorphous replacement are\n               involved.\n\n               A derivative in this context does not necessarily equate with\n               a data set; for instance, the same data set could be used to\n               one resolution limit as an isomorphous scatterer and to a\n               different resolution (and with a different sigma cutoff) as an\n               anomalous scatterer. These would be treated as two distinct\n               derivatives, although both derivatives would point to the same\n               data sets via _phasing_MIR_der.der_set_id and\n               _phasing_MIR_der.native_set_id."],"_category.id":["phasing_MIR_der"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR_der.id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.\n                (1993), 268, 10728-10738]."],"_category_examples.case":["\n    loop_\n    _phasing_MIR_der.id\n    _phasing_MIR_der.number_of_sites\n    _phasing_MIR_der.details\n     KAu(CN)2  3\n           'major site interpreted in difference Patterson'\n     K2HgI4    6  'sites found in cross-difference Fourier'\n     K3IrCl6   2  'sites found in cross-difference Fourier'\n     All      11  'data for all three derivatives combined'"]},"_phasing_mir_der.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data used for this derivative. This is called the\n               highest resolution."],"_item.name":["_phasing_MIR_der.d_res_high"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der.d_res_low":{"_item_description.description":["              The highest value for  the interplanar spacings for the\n               reflection data used for this derivative. This is called the\n               lowest resolution."],"_item.name":["_phasing_MIR_der.d_res_low"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der.der_set_id":{"_item_description.description":["              The data set that was treated as the derivative in this\n               experiment.\n\n               This data item is a pointer to _phasing_set.id in the\n               PHASING_SET category."],"_item.name":["_phasing_MIR_der.der_set_id"],"_item.mandatory_code":["yes"]},"_phasing_mir_der.details":{"_item_description.description":["              A description of special aspects of this derivative, its data,\n               its solution or its use in phasing."],"_item.name":["_phasing_MIR_der.details"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_phasing_mir_der.id":{"_item_description.description":["              The value of _phasing_MIR_der.id must uniquely identify\n               a record in the PHASING_MIR_DER list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_phasing_MIR_der.id","_phasing_MIR_der_refln.der_id","_phasing_MIR_der_shell.der_id","_phasing_MIR_der_site.der_id"],"_item.category_id":["phasing_MIR_der","phasing_MIR_der_refln","phasing_MIR_der_shell","phasing_MIR_der_site"],"_item.mandatory_code":["yes","yes","yes","yes"],"_item_linked.child_name":["_phasing_MIR_der_refln.der_id","_phasing_MIR_der_shell.der_id","_phasing_MIR_der_site.der_id"],"_item_linked.parent_name":["_phasing_MIR_der.id","_phasing_MIR_der.id","_phasing_MIR_der.id"],"_item_type.code":["line"],"_item_examples.case":["KAu(CN)2","K2HgI4_anom","K2HgI4_iso"]},"_phasing_mir_der.native_set_id":{"_item_description.description":["              The data set that was treated as the native in this\n               experiment.\n\n               This data item is a pointer to _phasing_set.id in the\n               PHASING_SET category."],"_item.name":["_phasing_MIR_der.native_set_id"],"_item.mandatory_code":["yes"]},"_phasing_mir_der.number_of_sites":{"_item_description.description":["              The number of heavy-atom sites in this derivative."],"_item.name":["_phasing_MIR_der.number_of_sites"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_phasing_mir_der.power_acentric":{"_item_description.description":["              The mean phasing power P for acentric reflections for this\n               derivative.\n\n                          sum|Fh~calc~^2^|\n               P = (----------------------------)^1/2^\n                    sum|Fph~obs~ - Fph~calc~|^2^\n\n               Fph~obs~  = the observed structure-factor amplitude of this\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of this\n                           derivative\n               Fh~calc~  = the calculated structure-factor amplitude from the\n                           heavy-atom model\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_der.power_acentric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_power_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der.power_centric":{"_item_description.description":["              The mean phasing power P for centric reflections for this\n               derivative.\n\n                          sum|Fh~calc~^2^|\n               P = (----------------------------)^1/2^\n                    sum|Fph~obs~ - Fph~calc~|^2^\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n               Fh~calc~  = the calculated structure-factor amplitude from the\n                           heavy-atom model\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_der.power_centric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_power_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der.r_cullis_acentric":{"_item_description.description":["              Residual factor R~cullis,acen~ for acentric reflections for this\n               derivative.\n\n               The Cullis R factor was originally defined only for centric\n               reflections.  It is, however, also a useful statistical\n               measure for acentric reflections, which is how it is used in\n               this data item.\n\n                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |\n          R~cullis,acen~ = ----------------------------------------\n                                   sum|Fph~obs~ - Fp~obs~|\n\n               Fp~obs~  = the observed structure-factor amplitude of the native\n               Fph~obs~ = the observed structure-factor amplitude of the\n                          derivative\n               Fh~calc~ = the calculated structure-factor amplitude from the\n                          heavy-atom model\n\n               sum is taken over the specified reflections\n\n               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.\n                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,\n                    265, 15-38."],"_item.name":["_phasing_MIR_der.R_cullis_acentric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_Rcullis_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der.r_cullis_anomalous":{"_item_description.description":["              Residual factor R~cullis,ano~ for anomalous reflections for this\n               derivative.\n\n               The Cullis R factor was originally defined only for centric\n               reflections.  It is, however, also a useful statistical\n               measure for anomalous  reflections, which is how it is used in\n               this data item.\n\n               This is tabulated for acentric terms.  A value less than 1.0\n               means there is some contribution to the phasing from the\n               anomalous data.\n\n                            sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~|\n            R~cullis,ano~ = ------------------------------------------------\n                                   sum|Fph+~obs~ - Fph-~obs~|\n\n               Fph+~obs~  = the observed positive Friedel structure-factor\n                            amplitude for the derivative\n               Fph-~obs~  = the observed negative Friedel structure-factor\n                            amplitude for the derivative\n\n               Fh+~calc~  = the calculated positive Friedel structure-factor\n                            amplitude from the heavy-atom model\n               Fh-~calc~  = the calculated negative Friedel structure-factor\n                            amplitude from the heavy-atom model\n\n               sum is taken over the specified reflections\n\n               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.\n                    & North, A. C. T. (1961). Proc. R. Soc.  London Ser. A,\n                    265, 15-38.\n"],"_item.name":["_phasing_MIR_der.R_cullis_anomalous"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_Rcullis_anomalous"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der.r_cullis_centric":{"_item_description.description":["              Residual factor R~cullis~ for centric reflections for this\n               derivative.\n\n                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |\n               R~cullis~ = ----------------------------------------\n                                   sum|Fph~obs~ - Fp~obs~|\n\n               Fp~obs~  = the observed structure-factor amplitude of the native\n               Fph~obs~ = the observed structure-factor amplitude of the\n                          derivative\n               Fh~calc~ = the calculated structure-factor amplitude from the\n                          heavy-atom model\n\n               sum is taken over the specified reflections\n\n               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.\n                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,\n                    265, 15-38."],"_item.name":["_phasing_MIR_der.R_cullis_centric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_Rcullis_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der.reflns_acentric":{"_item_description.description":["              The number of acentric reflections used in phasing for this\n               derivative."],"_item.name":["_phasing_MIR_der.reflns_acentric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_reflns_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_der.reflns_anomalous":{"_item_description.description":["              The number of anomalous reflections used in phasing for this\n               derivative."],"_item.name":["_phasing_MIR_der.reflns_anomalous"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_reflns_anomalous"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_der.reflns_centric":{"_item_description.description":["              The number of centric reflections used in phasing for this\n               derivative."],"_item.name":["_phasing_MIR_der.reflns_centric"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der.ebi_reflns_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_der.reflns_criteria":{"_item_description.description":["              Criteria used to limit the reflections used in the phasing\n               calculations."],"_item.name":["_phasing_MIR_der.reflns_criteria"],"_item.category_id":["phasing_MIR_der"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["> 4 \\s(I)"]},"phasing_mir_der_refln":{"_category.description":["              Data items in the PHASING_MIR_DER_REFLN category record details\n               about the calculated structure factors obtained in an MIR\n               phasing experiment.\n\n               This list may contain information from a number of different\n               derivatives; _phasing_MIR_der_refln.der_id indicates to which\n               derivative a given record corresponds. (A derivative in this\n               context does not necessarily equate with a data set; see the\n               definition of the PHASING_MIR_DER category for a\n               discussion of the meaning of derivative.)\n\n               It is not necessary for the data items describing the measured\n               value of F to appear in this list, as they will be\n               given in the PHASING_SET_REFLN category. However, these\n               items can also be listed here for completeness."],"_category.id":["phasing_MIR_der_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR_der_refln.index_h","_phasing_MIR_der_refln.index_k","_phasing_MIR_der_refln.index_l","_phasing_MIR_der_refln.der_id","_phasing_MIR_der_refln.set_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the 6,1,25 reflection\n                of an Hg/Pt derivative of protein NS1."],"_category_examples.case":["\n    _phasing_MIR_der_refln.index_h         6\n    _phasing_MIR_der_refln.index_k         1\n    _phasing_MIR_der_refln.index_l        25\n    _phasing_MIR_der_refln.der_id         HGPT1\n    _phasing_MIR_der_refln.set_id       'NS1-96'\n    _phasing_MIR_der_refln.F_calc_au     106.66\n    _phasing_MIR_der_refln.F_meas_au     204.67\n    _phasing_MIR_der_refln.F_meas_sigma    6.21\n    _phasing_MIR_der_refln.HL_A_iso       -3.15\n    _phasing_MIR_der_refln.HL_B_iso       -0.76\n    _phasing_MIR_der_refln.HL_C_iso        0.65\n    _phasing_MIR_der_refln.HL_D_iso        0.23\n    _phasing_MIR_der_refln.phase_calc    194.48"]},"_phasing_mir_der_refln.der_id":{"_item_description.description":["              This data item is a pointer to _phasing_MIR_der.id in the\n               PHASING_MIR_DER category."],"_item.name":["_phasing_MIR_der_refln.der_id"],"_item.mandatory_code":["yes"]},"_phasing_mir_der_refln.f_calc":{"_item_description.description":["              The calculated value of the structure factor for this derivative,\n               in electrons."],"_item.name":["_phasing_MIR_der_refln.F_calc"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_calc_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_phasing_mir_der_refln.f_calc_au":{"_item_description.description":["              The calculated value of the structure factor for this derivative,\n               in arbitrary units."],"_item.name":["_phasing_MIR_der_refln.F_calc_au"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_calc"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_phasing_mir_der_refln.f_meas":{"_item_description.description":["              The measured value of the structure factor for this derivative,\n               in electrons."],"_item.name":["_phasing_MIR_der_refln.F_meas"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_meas_sigma","_phasing_MIR_der_refln.F_meas_au"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons"]},"_phasing_mir_der_refln.f_meas_au":{"_item_description.description":["              The measured value of the structure factor for this derivative,\n               in arbitrary units."],"_item.name":["_phasing_MIR_der_refln.F_meas_au"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_meas_sigma_au","_phasing_MIR_der_refln.F_meas"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["arbitrary"]},"_phasing_mir_der_refln.f_meas_sigma":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_refln.F_meas, in electrons."],"_item.name":["_phasing_MIR_der_refln.F_meas_sigma"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_meas","_phasing_MIR_der_refln.F_meas_sigma_au"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_phasing_mir_der_refln.f_meas_sigma_au":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_refln.F_meas_au, in arbitrary units."],"_item.name":["_phasing_MIR_der_refln.F_meas_sigma_au"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_refln.F_meas_au","_phasing_MIR_der_refln.F_meas_sigma"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_phasing_mir_der_refln.hl_a_iso":{"_item_description.description":["              The isomorphous Hendrickson-Lattman coefficient A~iso~ for this\n               reflection for this derivative.\n\n                         -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^)\n                              *  Fp~obs~ * cos(alphah~calc~)\n               A~iso~ =  -----------------------------------------------\n                                              E^2^\n\n               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^\n                              for centric reflections\n                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^\n                              for acentric reflections\n\n               Fp~obs~      = the observed structure-factor amplitude of the\n                              native\n               Fph~obs~     = the observed structure-factor amplitude of the\n                              derivative\n               Fh~calc~     = the calculated structure-factor amplitude\n                              from the heavy-atom model\n               alphah~calc~ = the calculated phase from the heavy-atom model\n\n               This coefficient appears in the expression for the phase\n               probability of each isomorphous derivative:\n\n               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)\n                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]\n\n               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta\n                    Cryst. B26, 136-143."],"_item.name":["_phasing_MIR_der_refln.HL_A_iso"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_der_refln.hl_b_iso":{"_item_description.description":["              The isomorphous Hendrickson-Lattman coefficient B~iso~ for this\n               reflection for this derivative.\n\n                         -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^)\n                              *  Fp~obs~ * sin(alphah~calc~)\n               B~iso~ =  -----------------------------------------------\n                                              E^2^\n\n               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^\n                              for centric reflections\n                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^\n                              for acentric reflections\n\n               Fp~obs~      = the observed structure-factor amplitude of the\n                              native\n               Fph~obs~     = the observed structure-factor amplitude of the\n                              derivative\n               Fh~calc~     = the calculated structure-factor amplitude\n                              from the heavy-atom model\n               alphah~calc~ = the phase calculated from the heavy-atom model\n\n               This coefficient appears in the expression for the phase\n               probability of each isomorphous derivative:\n\n               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)\n                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]\n\n               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta\n                    Cryst. B26, 136-143."],"_item.name":["_phasing_MIR_der_refln.HL_B_iso"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_der_refln.hl_c_iso":{"_item_description.description":["              The isomorphous Hendrickson-Lattman coefficient C~iso~ for this\n               reflection for this derivative.\n\n                         -Fp~obs~^2^ * [sin(alphah~calc~)^2^\n                                     -  cos(alphah~calc~)^2^]\n               C~iso~ =  ------------------------------------\n                                        E^2^\n\n               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^\n                              for centric reflections\n                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^\n                              for acentric reflections\n\n               Fp~obs~      = the observed structure-factor amplitude of the\n                              native\n               Fph~obs~     = the observed structure-factor amplitude of the\n                              derivative\n               Fh~calc~     = the calculated structure-factor amplitude\n                              from the heavy-atom model\n               alphah~calc~ = the phase calculated from the heavy-atom model\n\n               This coefficient appears in the expression for the phase\n               probability of each isomorphous derivative:\n\n               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)\n                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]\n\n               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta\n                    Cryst. B26, 136-143."],"_item.name":["_phasing_MIR_der_refln.HL_C_iso"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_der_refln.hl_d_iso":{"_item_description.description":["              The isomorphous Hendrickson-Lattman coefficient D~iso~ for this\n               reflection for this derivative.\n\n                         -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^\n                                           * cos(alphah~calc~)^2^\n               D~iso~ =  ----------------------------------------\n                                          E^2^\n\n               E            = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^\n                              for centric reflections\n                            = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^\n                              for acentric reflections\n\n               Fp~obs~      = the observed structure-factor amplitude of the\n                              native\n               Fph~obs~     = the observed structure-factor amplitude of the\n                              derivative\n               Fh~calc~     = the calculated structure-factor amplitude\n                              from the heavy-atom model\n               alphah~calc~ = the phase calculated from the heavy-atom model\n\n               This coefficient appears in the expression for the phase\n               probability of each isomorphous derivative:\n\n               P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha)\n                                   + C * cos(2 * alpha) + D * sin(2 * alpha)]\n\n               Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta\n                    Cryst. B26, 136-143."],"_item.name":["_phasing_MIR_der_refln.HL_D_iso"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_der_refln.index_h":{"_item_description.description":["              Miller index h for this reflection for this derivative."],"_item.name":["_phasing_MIR_der_refln.index_h"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_MIR_der_refln.index_k","_phasing_MIR_der_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_phasing_mir_der_refln.index_k":{"_item_description.description":["              Miller index k for this reflection for this derivative."],"_item.name":["_phasing_MIR_der_refln.index_k"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_MIR_der_refln.index_h","_phasing_MIR_der_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_phasing_mir_der_refln.index_l":{"_item_description.description":["              Miller index l for this reflection for this derivative."],"_item.name":["_phasing_MIR_der_refln.index_l"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_MIR_der_refln.index_h","_phasing_MIR_der_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_phasing_mir_der_refln.phase_calc":{"_item_description.description":["              The calculated value of the structure-factor phase based on the\n               heavy-atom model for this derivative in degrees."],"_item.name":["_phasing_MIR_der_refln.phase_calc"],"_item.category_id":["phasing_MIR_der_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_phasing_mir_der_refln.set_id":{"_item_description.description":["              This data item is a pointer to _phasing_set.id in the\n               PHASING_SET category."],"_item.name":["_phasing_MIR_der_refln.set_id"],"_item.mandatory_code":["yes"]},"phasing_mir_der_shell":{"_category.description":["              Data items in the PHASING_MIR_DER_SHELL category record\n               statistics, broken down into shells of resolution, for an MIR\n               phasing experiment.\n\n               This list may contain information from a number of different\n               derivatives; _phasing_MIR_der_shell.der_id indicates to which\n               derivative a given record corresponds. (A derivative in this\n               context does not necessarily equate with a data set; see the\n               definition of the PHASING_MIR_DER category for a\n               discussion of the meaning of derivative.)"],"_category.id":["phasing_MIR_der_shell"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR_der_shell.der_id","_phasing_MIR_der_shell.d_res_low","_phasing_MIR_der_shell.d_res_high"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.\n                (1993), 268, 10728-10738]\n                with addition of an arbitrary low-resolution limit."],"_category_examples.case":["\n    loop_\n    _phasing_MIR_der_shell.der_id\n    _phasing_MIR_der_shell.d_res_low\n    _phasing_MIR_der_shell.d_res_high\n    _phasing_MIR_der_shell.ha_ampl\n    _phasing_MIR_der_shell.loc\n     KAu(CN)2  15.0  8.3   54   26\n     KAu(CN)2   8.3  6.4   54   20\n     KAu(CN)2   6.4  5.2   50   20\n     KAu(CN)2   5.2  4.4   44   23\n     KAu(CN)2   4.4  3.8   39   23\n     KAu(CN)2   3.8  3.4   33   21\n     KAu(CN)2   3.4  3.0   28   17\n     KAu(CN)2  15.0  3.0   38   21\n     K2HgI4    15.0  8.3  149   87\n     K2HgI4     8.3  6.4  121   73\n     K2HgI4     6.4  5.2   95   61\n     K2HgI4     5.2  4.4   80   60\n     K2HgI4     4.4  3.8   73   63\n     K2HgI4     3.8  3.4   68   57\n     K2HgI4     3.4  3.0   63   46\n     K2HgI4    15.0  3.0   79   58\n     K3IrCl6   15.0  8.3   33   27\n     K3IrCl6    8.3  6.4   40   23\n     K3IrCl6    6.4  5.2   31   22\n     K3IrCl6    5.2  4.4   27   23\n     K3IrCl6    4.4  3.8   22   23\n     K3IrCl6    3.8  3.4   19   20\n     K3IrCl6    3.4  3.0   16   20\n     K3IrCl6   15.0  3.0   23   21"]},"_phasing_mir_der_shell.d_res_high":{"_item_description.description":["              The lowest value  for the interplanar spacings for the\n               reflection data for this derivative in this shell. This is called\n               the highest resolution."],"_item.name":["_phasing_MIR_der_shell.d_res_high"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_shell.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data for this derivative in this shell. This is called\n               the lowest resolution."],"_item.name":["_phasing_MIR_der_shell.d_res_low"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_shell.der_id":{"_item_description.description":["              This data item is a pointer to _phasing_MIR_der.id in the\n               PHASING_MIR_DER category."],"_item.name":["_phasing_MIR_der_shell.der_id"],"_item.mandatory_code":["yes"]},"_phasing_mir_der_shell.fom":{"_item_description.description":["              The mean value of the figure of merit m for reflections for this\n               derivative in this shell.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~alpha~ = the probability that the phase angle alpha is correct\n\n               int is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR_der_shell.fom"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.ha_ampl":{"_item_description.description":["              The mean heavy-atom amplitude for reflections for this\n               derivative in this shell."],"_item.name":["_phasing_MIR_der_shell.ha_ampl"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.loc":{"_item_description.description":["              The mean lack-of-closure error loc for reflections for this\n               derivative in this shell.\n\n               loc = sum|Fph~obs~ - Fph~calc~|\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_der_shell.loc"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.phase":{"_item_description.description":["              The mean of the phase values for reflections for this\n               derivative in this shell."],"_item.name":["_phasing_MIR_der_shell.phase"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_der_shell.power":{"_item_description.description":["              The mean phasing power P for reflections for this derivative\n               in this shell.\n\n                          sum|Fh~calc~^2^|\n               P = (----------------------------)^1/2^\n                    sum|Fph~obs~ - Fph~calc~|^2^\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n               Fh~calc~  = the calculated structure-factor amplitude from the\n                           heavy-atom model\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_der_shell.power"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.r_cullis":{"_item_description.description":["              Residual factor R~cullis~ for centric reflections for this\n               derivative in this shell.\n\n                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |\n               R~cullis~ = ----------------------------------------\n                                   sum|Fph~obs~ - Fp~obs~|\n\n               Fp~obs~  = the observed structure-factor amplitude of the native\n               Fph~obs~ = the observed structure-factor amplitude of the\n                          derivative\n               Fh~calc~ = the calculated structure-factor amplitude from the\n                          heavy-atom model\n\n               sum is taken over the specified reflections\n\n               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.\n                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,\n                    265, 15-38."],"_item.name":["_phasing_MIR_der_shell.R_cullis"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.r_kraut":{"_item_description.description":["              Residual factor R~kraut~ for general reflections for this\n               derivative in this shell.\n\n                          sum|Fph~obs~ - Fph~calc~|\n               R~kraut~ = -------------------------\n                                sum|Fph~obs~|\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n\n               sum is taken over the specified reflections\n\n               Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T.\n                    (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424."],"_item.name":["_phasing_MIR_der_shell.R_kraut"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_shell.reflns":{"_item_description.description":["              The number of reflections in this shell."],"_item.name":["_phasing_MIR_der_shell.reflns"],"_item.category_id":["phasing_MIR_der_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"phasing_mir_der_site":{"_category.description":["              Data items in the PHASING_MIR_DER_SITE category record details\n               about the heavy-atom sites in an MIR phasing experiment.\n\n               This list may contain information from a number of different\n               derivatives; _phasing_MIR_der_site.der_id indicates to which\n               derivative a given record corresponds. (A derivative in this\n               context does not necessarily equate with a data set; see the\n               definition of the PHASING_MIR_DER category for a\n               discussion of the meaning of derivative.)"],"_category.id":["phasing_MIR_der_site"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR_der_site.der_id","_phasing_MIR_der_site.id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.\n                (1993), 268, 10728-10738]\n                with occupancies converted from electrons to fractional."],"_category_examples.case":["\n    loop_\n    _phasing_MIR_der_site.der_id\n    _phasing_MIR_der_site.id\n    _phasing_MIR_der_site.atom_type_symbol\n    _phasing_MIR_der_site.occupancy\n    _phasing_MIR_der_site.fract_x\n    _phasing_MIR_der_site.fract_y\n    _phasing_MIR_der_site.fract_z\n    _phasing_MIR_der_site.B_iso\n     KAu(CN)2  1  Au  0.40  0.082  0.266  0.615  33.0\n     KAu(CN)2  2  Au  0.03  0.607  0.217  0.816  25.9\n     KAu(CN)2  3  Au  0.02  0.263  0.782  0.906  15.7\n     K2HgI4    1  Hg  0.63  0.048  0.286  0.636  33.7\n     K2HgI4    2  Hg  0.34  0.913  0.768  0.889  36.7\n     K2HgI4    3  Hg  0.23  0.974  0.455  0.974  24.2\n     K2HgI4    4  Hg  0.28  0.903  0.836  0.859  14.7\n     K2HgI4    5  Hg  0.07  0.489  0.200  0.885   6.4\n     K2HgI4    6  Hg  0.07  0.162  0.799  0.889  32.9\n     K3IrCl6   1  Ir  0.26  0.209  0.739  0.758  40.8\n     K3IrCl6   2  Ir  0.05  0.279  0.613  0.752  24.9"]},"_phasing_mir_der_site.atom_type_symbol":{"_item_description.description":["              This data item is a pointer to _atom_type.symbol in the\n               ATOM_TYPE category.\n\n               The scattering factors referenced via this data item should be\n               those used in the refinement of the heavy-atom data; in some\n               cases this is the scattering factor for the single heavy\n               atom, in other cases these are the scattering factors for an\n               atomic cluster."],"_item.name":["_phasing_MIR_der_site.atom_type_symbol"],"_item.mandatory_code":["yes"]},"_phasing_mir_der_site.b_iso":{"_item_description.description":["              Isotropic displacement parameter for this heavy-atom site in this\n               derivative."],"_item.name":["_phasing_MIR_der_site.B_iso"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_site.B_iso_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.b_iso_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.B_iso."],"_item.name":["_phasing_MIR_der_site.B_iso_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_MIR_der_site.B_iso"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_x":{"_item_description.description":["              The x coordinate of this heavy-atom position in this derivative\n               specified as orthogonal angstroms. The orthogonal Cartesian axes\n               are related to the cell axes as specified by the description\n               given in _atom_sites.Cartn_transform_axes."],"_item.name":["_phasing_MIR_der_site.Cartn_x"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_y","_phasing_MIR_der_site.Cartn_z"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_x_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_x_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.Cartn_x."],"_item.name":["_phasing_MIR_der_site.Cartn_x_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_y_esd","_phasing_MIR_der_site.Cartn_z_esd"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_x"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_y":{"_item_description.description":["              The y coordinate of this heavy-atom position in this derivative\n               specified as orthogonal angstroms. The orthogonal Cartesian axes\n               are related to the cell axes as specified by the description\n               given in _atom_sites.Cartn_transform_axes."],"_item.name":["_phasing_MIR_der_site.Cartn_y"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_x","_phasing_MIR_der_site.Cartn_z"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_y_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_y_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.Cartn_y."],"_item.name":["_phasing_MIR_der_site.Cartn_y_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_x_esd","_phasing_MIR_der_site.Cartn_z_esd"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_y"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_z":{"_item_description.description":["              The z coordinate of this heavy-atom position in this derivative\n               specified as orthogonal angstroms. The orthogonal Cartesian axes\n               are related to the cell axes as specified by the description\n               given in _atom_sites.Cartn_transform_axes."],"_item.name":["_phasing_MIR_der_site.Cartn_z"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_x","_phasing_MIR_der_site.Cartn_y"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_z_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["cartesian_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.cartn_z_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.Cartn_z."],"_item.name":["_phasing_MIR_der_site.Cartn_z_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.Cartn_x_esd","_phasing_MIR_der_site.Cartn_y_esd"],"_item_related.related_name":["_phasing_MIR_der_site.Cartn_z"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["cartesian_coordinate_esd"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_der_site.der_id":{"_item_description.description":["              This data item is a pointer to _phasing_MIR_der.id in the\n               PHASING_MIR_DER category."],"_item.name":["_phasing_MIR_der_site.der_id"],"_item.mandatory_code":["yes"]},"_phasing_mir_der_site.details":{"_item_description.description":["              A description of special aspects of the derivative site."],"_item.name":["_phasing_MIR_der_site.details"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["binds to His 117","minor site obtained from difference Fourier","same as site 2 in the K2HgI4 derivative"]},"_phasing_mir_der_site.fract_x":{"_item_description.description":["              The x coordinate of this heavy-atom position in this derivative\n               specified as a fraction of _cell.length_a."],"_item.name":["_phasing_MIR_der_site.fract_x"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_y","_phasing_MIR_der_site.fract_z"],"_item_related.related_name":["_phasing_MIR_der_site.fract_x_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_phasing_mir_der_site.fract_x_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.fract_x."],"_item.name":["_phasing_MIR_der_site.fract_x_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_y_esd","_phasing_MIR_der_site.fract_z_esd"],"_item_related.related_name":["_phasing_MIR_der_site.fract_x"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_phasing_mir_der_site.fract_y":{"_item_description.description":["              The y coordinate of this heavy-atom position in this derivative\n               specified as a fraction of _cell.length_b."],"_item.name":["_phasing_MIR_der_site.fract_y"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_x","_phasing_MIR_der_site.fract_z"],"_item_related.related_name":["_phasing_MIR_der_site.fract_y_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_phasing_mir_der_site.fract_y_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.fract_y."],"_item.name":["_phasing_MIR_der_site.fract_y_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_x_esd","_phasing_MIR_der_site.fract_z_esd"],"_item_related.related_name":["_phasing_MIR_der_site.fract_y"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_phasing_mir_der_site.fract_z":{"_item_description.description":["              The z coordinate of this heavy-atom position in this derivative\n               specified as a fraction of _cell.length_c."],"_item.name":["_phasing_MIR_der_site.fract_z"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_x","_phasing_MIR_der_site.fract_y"],"_item_related.related_name":["_phasing_MIR_der_site.fract_z_esd"],"_item_related.function_code":["associated_esd"],"_item_sub_category.id":["fractional_coordinate"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_phasing_mir_der_site.fract_z_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_MIR_der_site.fract_z."],"_item.name":["_phasing_MIR_der_site.fract_z_esd"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_MIR_der_site.fract_x_esd","_phasing_MIR_der_site.fract_y_esd"],"_item_related.related_name":["_phasing_MIR_der_site.fract_z"],"_item_related.function_code":["associated_value"],"_item_sub_category.id":["fractional_coordinate_esd"],"_item_type.code":["float"]},"_phasing_mir_der_site.id":{"_item_description.description":["              The value of _phasing_MIR_der_site.id must uniquely identify each\n               site in each derivative in the PHASING_MIR_DER_SITE list.\n\n               The atom identifiers need not be unique over all sites in all\n               derivatives; they need only be unique for each site in each\n               derivative.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_phasing_MIR_der_site.id"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_phasing_mir_der_site.occupancy":{"_item_description.description":["              The fraction of the atom type present at this heavy-atom site\n               in a given derivative. The sum of the occupancies of all the\n               atom types at this site may not significantly exceed 1.0 unless\n               it is a dummy site."],"_item.name":["_phasing_MIR_der_site.occupancy"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_default.value":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_der_site.occupancy_anom":{"_item_description.description":["              The relative anomalous occupancy of the atom type\n               present at this heavy-atom site in a given derivative.\n               This atom occupancy will probably be on an arbitrary scale."],"_item.name":["_phasing_MIR_der_site.occupancy_anom"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der_site.ebi_occupancy_anom"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_phasing_MIR_der_site.occupancy_anom_su"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_phasing_mir_der_site.occupancy_anom_su":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               _phasing_MIR_der_site.occupancy_anom."],"_item.name":["_phasing_MIR_der_site.occupancy_anom_su"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der_site.ebi_occupancy_anom_esd"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_phasing_MIR_der_site.occupancy_anom"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_phasing_mir_der_site.occupancy_iso":{"_item_description.description":["              The relative real isotropic occupancy of the atom type\n               present at this heavy-atom site in a given derivative.\n               This atom occupancy will probably be on an arbitrary scale."],"_item.name":["_phasing_MIR_der_site.occupancy_iso"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der_site.ebi_occupancy_iso"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_phasing_MIR_der_site.occupancy_iso_su"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_phasing_mir_der_site.occupancy_iso_su":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               _phasing_MIR_der_site.occupancy_iso."],"_item.name":["_phasing_MIR_der_site.occupancy_iso_su"],"_item.category_id":["phasing_MIR_der_site"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_der_site.ebi_occupancy_iso_esd"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_phasing_MIR_der_site.occupancy_iso"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"phasing_mir_shell":{"_category.description":["              Data items in the PHASING_MIR_SHELL category record statistics\n               for an isomorphous replacement phasing experiment.broken\n               down into shells of resolution."],"_category.id":["phasing_MIR_shell"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_MIR_shell.d_res_low","_phasing_MIR_shell.d_res_high"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem.\n                (1993), 268, 10728-10738]\n                with addition of an arbitrary low-resolution limit."],"_category_examples.case":["\n    loop_\n    _phasing_MIR_shell.d_res_low\n    _phasing_MIR_shell.d_res_high\n    _phasing_MIR_shell.reflns\n    _phasing_MIR_shell.FOM\n     15.0  8.3   80  0.69\n      8.3  6.4  184  0.73\n      6.4  5.2  288  0.72\n      5.2  4.4  406  0.65\n      4.4  3.8  554  0.54\n      3.8  3.4  730  0.53\n      3.4  3.0  939  0.50"]},"_phasing_mir_shell.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data in this shell. This is called the highest\n               resolution. Note that the resolution limits of shells in\n               the items _phasing_MIR_shell.d_res_high and\n               _phasing_MIR_shell.d_res_low are independent of the resolution\n               limits of shells in the items _reflns_shell.d_res_high and\n               _reflns_shell.d_res_low."],"_item.name":["_phasing_MIR_shell.d_res_high"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_shell.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data in this shell. This is called the lowest\n               resolution. Note that the resolution limits of shells in the\n               items _phasing_MIR_shell.d_res_high and\n               _phasing_MIR_shell.d_res_low are independent of the resolution\n               limits of shells in the items _reflns_shell.d_res_high and\n               _reflns_shell.d_res_low."],"_item.name":["_phasing_MIR_shell.d_res_low"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_mir_shell.fom":{"_item_description.description":["              The mean value of the figure of merit m for reflections in this\n               shell.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~alpha~ = the probability that the phase angle alpha is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR_shell.FOM"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.fom_acentric":{"_item_description.description":["              The mean value of the figure of merit m for acentric reflections\n               in this shell.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR_shell.FOM_acentric"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_shell.ebi_fom_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.fom_centric":{"_item_description.description":["              The mean value of the figure of merit m for centric reflections\n               in this shell.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               the integral is taken over the range alpha = 0 to 2 pi."],"_item.name":["_phasing_MIR_shell.FOM_centric"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_shell.ebi_fom_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.loc":{"_item_description.description":["              The mean lack-of-closure error loc for reflections in this shell.\n\n               loc = sum|Fph~obs~ - Fph~calc~|\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_shell.loc"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.mean_phase":{"_item_description.description":["              The mean of the phase values for all reflections in this shell."],"_item.name":["_phasing_MIR_shell.mean_phase"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_phasing_mir_shell.power":{"_item_description.description":["              The mean phasing power P for reflections in this shell.\n\n                          sum|Fh~calc~^2^|\n               P = (----------------------------)^1/2^\n                    sum|Fph~obs~ - Fph~calc~|^2^\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n               Fh~calc~  = the calculated structure-factor amplitude from the\n                           heavy-atom model\n\n               sum is taken over the specified reflections"],"_item.name":["_phasing_MIR_shell.power"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.r_cullis":{"_item_description.description":["              Residual factor R~cullis~ for centric reflections in this shell.\n\n                           sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ |\n               R~cullis~ = ----------------------------------------\n                                   sum|Fph~obs~ - Fp~obs~|\n\n               Fp~obs~  = the observed structure-factor amplitude of the native\n               Fph~obs~ = the observed structure-factor amplitude of the\n                          derivative\n               Fh~calc~ = the calculated structure-factor amplitude from the\n                          heavy-atom model\n\n               sum is taken over the specified reflections\n\n               Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G.\n                    & North, A. C. T. (1961). Proc. R. Soc. London Ser. A,\n                    265, 15-38.\n"],"_item.name":["_phasing_MIR_shell.R_cullis"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.r_kraut":{"_item_description.description":["              Residual factor R~kraut~ for general reflections in this shell.\n\n                          sum|Fph~obs~ - Fph~calc~|\n               R~kraut~ = -------------------------\n                                sum|Fph~obs~|\n\n               Fph~obs~  = the observed structure-factor amplitude of the\n                           derivative\n               Fph~calc~ = the calculated structure-factor amplitude of the\n                           derivative\n\n               sum is taken over the specified reflections\n\n               Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T.\n                    (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.\n"],"_item.name":["_phasing_MIR_shell.R_kraut"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_phasing_mir_shell.reflns":{"_item_description.description":["              The number of reflections in this shell."],"_item.name":["_phasing_MIR_shell.reflns"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_shell.reflns_acentric":{"_item_description.description":["              The number of acentric reflections in this shell."],"_item.name":["_phasing_MIR_shell.reflns_acentric"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_shell.ebi_reflns_acentric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_shell.reflns_anomalous":{"_item_description.description":["              The number of anomalous reflections in this shell."],"_item.name":["_phasing_MIR_shell.reflns_anomalous"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_phasing_mir_shell.reflns_centric":{"_item_description.description":["              The number of centric reflections in this shell."],"_item.name":["_phasing_MIR_shell.reflns_centric"],"_item.category_id":["phasing_MIR_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_phasing_MIR_shell.ebi_reflns_centric"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"phasing_set":{"_category.description":["              Data items in the PHASING_SET category record details about\n               the data sets used in a phasing experiment. A given data set\n               may be used in a number of different ways; for instance, a\n               single data set could be used both as an isomorphous derivative\n               and as a component of a multiple-wavelength calculation. This\n               category establishes identifiers for each data set and permits\n               the archiving of a subset of experimental information for each\n               data set (cell constants, wavelength, temperature etc.).\n\n               This and related categories of data items are provided so that\n               derivative intensity and phase information can be stored in\n               the same data block as the information for the refined\n               structure.\n\n               If all the possible experimental information for each data\n               set (raw data sets, crystal growth conditions etc.) is to be\n               archived, these data items should be recorded in a separate\n               data block."],"_category.id":["phasing_set"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_set.id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for an Hg/Pt derivative of\n                protein NS1."],"_category_examples.case":["\n    _phasing_set.id                    'NS1-96'\n    _phasing_set.cell_angle_alpha      90.0\n    _phasing_set.cell_angle_beta       90.0\n    _phasing_set.cell_angle_gamma      90.0\n    _phasing_set.cell_length_a         38.63\n    _phasing_set.cell_length_b         38.63\n    _phasing_set.cell_length_c         82.88\n    _phasing_set.radiation_wavelength  1.5145\n    _phasing_set.detector_type         'image plate'\n    _phasing_set.detector_specific     'RXII'"]},"_phasing_set.cell_angle_alpha":{"_item_description.description":["              Unit-cell angle alpha for this data set in degrees."],"_item.name":["_phasing_set.cell_angle_alpha"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_phasing_set.cell_angle_beta","_phasing_set.cell_angle_gamma"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_phasing_set.cell_angle_beta":{"_item_description.description":["              Unit-cell angle beta for this data set in degrees."],"_item.name":["_phasing_set.cell_angle_beta"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_phasing_set.cell_angle_alpha","_phasing_set.cell_angle_gamma"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_phasing_set.cell_angle_gamma":{"_item_description.description":["              Unit-cell angle gamma for this data set in degrees."],"_item.name":["_phasing_set.cell_angle_gamma"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_default.value":["90.0"],"_item_dependent.dependent_name":["_phasing_set.cell_angle_alpha","_phasing_set.cell_angle_beta"],"_item_range.maximum":["180.0","180.0","0.0"],"_item_range.minimum":["180.0","0.0","0.0"],"_item_sub_category.id":["cell_angle"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_phasing_set.cell_length_a":{"_item_description.description":["              Unit-cell length a for this data set in angstroms."],"_item.name":["_phasing_set.cell_length_a"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_set.cell_length_b","_phasing_set.cell_length_c"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_set.cell_length_b":{"_item_description.description":["              Unit-cell length b for this data set in angstroms."],"_item.name":["_phasing_set.cell_length_b"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_set.cell_length_a","_phasing_set.cell_length_c"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_set.cell_length_c":{"_item_description.description":["              Unit-cell length c for this data set in angstroms."],"_item.name":["_phasing_set.cell_length_c"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_dependent.dependent_name":["_phasing_set.cell_length_a","_phasing_set.cell_length_b"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_sub_category.id":["cell_length"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_set.detector_specific":{"_item_description.description":["              The particular radiation detector. In general, this will be a\n               manufacturer, description, model number or some combination of\n               these."],"_item.name":["_phasing_set.detector_specific"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Siemens model x","Kodak XG","MAR Research model y"]},"_phasing_set.detector_type":{"_item_description.description":["              The general class of the radiation detector."],"_item.name":["_phasing_set.detector_type"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["multiwire","imaging plate","CCD","film"]},"_phasing_set.id":{"_item_description.description":["              The value of _phasing_set.id must uniquely identify\n               a record in the PHASING_SET list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_phasing_set.id","_phasing_set_refln.set_id","_phasing_MAD_set.set_id","_phasing_MIR_der.der_set_id","_phasing_MIR_der.native_set_id","_phasing_MIR_der_refln.set_id"],"_item.category_id":["phasing_set","phasing_set_refln","phasing_MAD_set","phasing_MIR_der","phasing_MIR_der","phasing_MIR_der_refln"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_phasing_set_refln.set_id","_phasing_MAD_set.set_id","_phasing_MIR_der.der_set_id","_phasing_MIR_der.native_set_id","_phasing_MIR_der_refln.set_id"],"_item_linked.parent_name":["_phasing_set.id","_phasing_set.id","_phasing_set.id","_phasing_set.id","_phasing_set.id"],"_item_type.code":["line"],"_item_examples.case":["KAu(CN)2","K2HgI4"]},"_phasing_set.radiation_source_specific":{"_item_description.description":["              The particular source of radiation. In general, this will be a\n               manufacturer, description, or model number (or some combination\n               of these) for laboratory sources and an institution name and\n               beamline name for synchrotron sources."],"_item.name":["_phasing_set.radiation_source_specific"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Rigaku RU200","Philips fine focus Mo","NSLS beamline X8C"]},"_phasing_set.radiation_wavelength":{"_item_description.description":["              The mean wavelength of the radiation used to measure this\n               data set."],"_item.name":["_phasing_set.radiation_wavelength"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_phasing_set.temp":{"_item_description.description":["              The temperature in kelvins at which the data set was\n               measured."],"_item.name":["_phasing_set.temp"],"_item.category_id":["phasing_set"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"phasing_set_refln":{"_category.description":["              Data items in the PHASING_SET_REFLN category record the values\n               of the measured structure factors used in a phasing experiment.\n               This list may contain information from a number of different\n               data sets; _phasing_set_refln.set_id indicates the data set\n               to which a given record corresponds."],"_category.id":["phasing_set_refln"],"_category.mandatory_code":["no"],"_category_key.name":["_phasing_set_refln.index_h","_phasing_set_refln.index_k","_phasing_set_refln.index_l","_phasing_set_refln.set_id"],"_category_group.id":["inclusive_group","phasing_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the 15,15,32\n                reflection of an Hg/Pt derivative of protein NS1."],"_category_examples.case":["\n    _phasing_set_refln.set_id           'NS1-96'\n    _phasing_set_refln.index_h           15\n    _phasing_set_refln.index_k           15\n    _phasing_set_refln.index_l           32\n    _phasing_set_refln.F_meas_au        181.79\n    _phasing_set_refln.F_meas_sigma_au    3.72"]},"_phasing_set_refln.set_id":{"_item_description.description":["              This data item is a pointer to _phasing_set.id in the\n               PHASING_SET category."],"_item.name":["_phasing_set_refln.set_id"],"_item.mandatory_code":["yes"]},"_phasing_set_refln.f_meas":{"_item_description.description":["              The measured value of the structure factor for this reflection\n               in this data set in electrons."],"_item.name":["_phasing_set_refln.F_meas"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_set_refln.F_meas_sigma","_phasing_set_refln.F_meas_au"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons"]},"_phasing_set_refln.f_meas_au":{"_item_description.description":["              The measured value of the structure factor for this reflection\n               in this data set in arbitrary units."],"_item.name":["_phasing_set_refln.F_meas_au"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_set_refln.F_meas_sigma_au","_phasing_set_refln.F_meas"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["arbitrary"]},"_phasing_set_refln.f_meas_sigma":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_set_refln.F_meas in electrons."],"_item.name":["_phasing_set_refln.F_meas_sigma"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_set_refln.F_meas","_phasing_set_refln.F_meas_sigma_au"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_phasing_set_refln.f_meas_sigma_au":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _phasing_set_refln.F_meas_au in arbitrary units."],"_item.name":["_phasing_set_refln.F_meas_sigma_au"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_phasing_set_refln.F_meas_au","_phasing_set_refln.F_meas_sigma"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_phasing_set_refln.index_h":{"_item_description.description":["              Miller index h of this reflection in this data set."],"_item.name":["_phasing_set_refln.index_h"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_set_refln.index_k","_phasing_set_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_phasing_set_refln.index_k":{"_item_description.description":["              Miller index k of this reflection in this data set."],"_item.name":["_phasing_set_refln.index_k"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_set_refln.index_h","_phasing_set_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_phasing_set_refln.index_l":{"_item_description.description":["              Miller index l of this reflection in this data set."],"_item.name":["_phasing_set_refln.index_l"],"_item.category_id":["phasing_set_refln"],"_item.mandatory_code":["yes"],"_item_dependent.dependent_name":["_phasing_set_refln.index_h","_phasing_set_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"publ":{"_category.description":["              Data items in the PUBL category are used when submitting a\n               manuscript for publication."],"_category.id":["publ"],"_category.mandatory_code":["no"],"_category_key.name":["_publ.entry_id"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277].","\n    Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick,\n                Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527]."],"_category_examples.case":["    _publ.section_title\n    ;  trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-\n       1,3-oxazolidin-5-one\n    ;\n\n    _publ.section_abstract\n    ;  The oxazolidinone ring is a shallow envelope\n       conformation with the tert-butyl and iso-butyl groups\n       occupying trans-positions with respect to the ring.  The\n       angles at the N atom sum to 356.2\\%, indicating a very\n       small degree of pyramidalization at this atom.  This is\n       consistent with electron delocalization between the N\n       atom and the carbonyl centre [N-C=O = 1.374(3)\\%A].\n    ;","    _publ.section_title\n    ;  Hemiasterlin methyl ester\n    ;\n\n    _publ.section_title_footnote\n    ;  IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl-\n       2-methylamino-3-(N-methylbenzo[b]pyrrol-\n       3-yl)butanamido]-3,3-dimethyl-N-methyl-\n       butanamido}-2-hexenoate.\n    ;"]},"_publ.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_publ.entry_id"],"_item.mandatory_code":["yes"]},"_publ.contact_author":{"_item_description.description":["              The name and address of the author submitting the manuscript and\n               data block. This is the person contacted by the journal\n               editorial staff. It is preferable to use the separate data items\n               _publ.contact_author_name and _publ.contact_author_address."],"_item.name":["_publ.contact_author"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Professor George Ferguson\n                                  Department of Chemistry and Biochemistry\n                                  University of Guelph\n                                  Ontario\n                                  Canada\n                                  N1G 2W1"]},"_publ.contact_author_address":{"_item_description.description":["              The address of the author submitting the manuscript and data\n               block. This is the person contacted by the journal editorial\n               staff."],"_item.name":["_publ.contact_author_address"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Department of Chemistry and Biochemistry\n                                  University of Guelph\n                                  Ontario\n                                  Canada\n                                  N1G 2W1"]},"_publ.contact_author_email":{"_item_description.description":["              E-mail address in a form recognizable to international networks.\n               The format of e-mail addresses is given in Section 3.4, Address\n               Specification, of Internet Message Format, RFC 2822, P. Resnick\n               (Editor), Network Standards Group, April 2001."],"_item.name":["_publ.contact_author_email"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author_email"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["name@host.domain.country","uur5@banjo.bitnet"]},"_publ.contact_author_fax":{"_item_description.description":["              Facsimile telephone number of the author submitting the\n               manuscript and data block.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number with no spaces. The earlier convention of including\n               the international dialing prefix in parentheses is no longer\n               recommended."],"_item.name":["_publ.contact_author_fax"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author_fax"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["12(34)9477330","12()349477330"]},"_publ.contact_author_name":{"_item_description.description":["              The name of the author submitting the manuscript and data\n               block. This is the person contacted by the journal editorial\n               staff."],"_item.name":["_publ.contact_author_name"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Professor George Ferguson"]},"_publ.contact_author_phone":{"_item_description.description":["              Telephone number of the author submitting the manuscript and\n               data block.\n\n               The recommended style starts with the international dialing\n               prefix, followed by the area code in parentheses, followed by the\n               local number and any extension number prefixed by 'x',\n               with no spaces. The earlier convention of including\n               the international dialing prefix in parentheses is no longer\n               recommended."],"_item.name":["_publ.contact_author_phone"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_author_phone"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["12(34)9477330","12()349477330","12(34)9477330x5543"]},"_publ.contact_letter":{"_item_description.description":["              A letter submitted to the journal editor by the contact author."],"_item.name":["_publ.contact_letter"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_contact_letter"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.manuscript_creation":{"_item_description.description":["              A description of the word-processor package and computer used to\n               create the word-processed manuscript stored as\n               _publ.manuscript_processed."],"_item.name":["_publ.manuscript_creation"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_creation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["Tex file created by FrameMaker on a Sun 3/280"]},"_publ.manuscript_processed":{"_item_description.description":["              The full manuscript of a paper (excluding possibly the figures\n               and the tables) output in ASCII characters from a word processor.\n               Information about the generation of this data item must be\n               specified in the data item _publ.manuscript_creation."],"_item.name":["_publ.manuscript_processed"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_processed"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.manuscript_text":{"_item_description.description":["              The full manuscript of a paper (excluding figures and possibly\n               the tables) output as standard ASCII text."],"_item.name":["_publ.manuscript_text"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_text"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.requested_category":{"_item_description.description":["              The category of paper submitted. For submission to\n               Acta Crystallographica Section C or\n               Acta Crystallographica Section E, ONLY the codes indicated\n               for use with these journals should be used."],"_item.name":["_publ.requested_category"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_requested_category"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["FA"],"_item_type.code":["line"],"_item_enumeration.value":["FA","FI","FO","FM","CI","CO","CM","EI","EO","EM","AD","SC"],"_item_enumeration.detail":["Full article","Full submission - inorganic (Acta C)","Full submission - organic (Acta C)","Full submission - metal-organic (Acta C)","CIF-access paper - inorganic (Acta C) (no longer in use)","CIF-access paper - organic (Acta C) (no longer in use)","CIF-access paper - metal-organic (Acta C) (no longer in use)","Electronic submission - inorganic (Acta E)","Electronic submission - organic (Acta E)","Electronic submission - metal-organic (Acta E)","Addenda and Errata (Acta C, Acta E)","Short communication"]},"_publ.requested_coeditor_name":{"_item_description.description":["              The name of the co-editor whom the authors would like to\n               handle the submitted manuscript."],"_item.name":["_publ.requested_coeditor_name"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_requested_coeditor_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_publ.requested_journal":{"_item_description.description":["              The name of the journal to which the manuscript is being\n               submitted."],"_item.name":["_publ.requested_journal"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_requested_journal"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"]},"_publ.section_abstract":{"_item_description.description":["              The abstract section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_abstract"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_abstract"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_acknowledgements":{"_item_description.description":["              The acknowledgements section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_acknowledgements"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_acknowledgements"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_comment":{"_item_description.description":["              The comment section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_comment"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_comment"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_discussion":{"_item_description.description":["              The discussion section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_discussion"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_discussion"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_experimental":{"_item_description.description":["              The experimental section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed.\n               The _publ.section_exptl_prep, _publ.section_exptl_solution and\n               _publ.section_exptl_refinement items are preferred for\n               separating the chemical preparation, structure solution and\n               refinement aspects of the description of the experiment."],"_item.name":["_publ.section_experimental"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_experimental"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_exptl_prep":{"_item_description.description":["              The experimental preparation section of a manuscript if the\n               manuscript is submitted in parts. As an alternative see\n               _publ.manuscript_text and _publ.manuscript_processed."],"_item.name":["_publ.section_exptl_prep"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_exptl_prep"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_exptl_refinement":{"_item_description.description":["              The experimental refinement section of a manuscript if the\n               manuscript is submitted in parts. As an alternative see\n               _publ.manuscript_text and _publ.manuscript_processed."],"_item.name":["_publ.section_exptl_refinement"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_exptl_refinement"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_exptl_solution":{"_item_description.description":["              The experimental solution section of a manuscript if the\n               manuscript is submitted in parts. As an alternative see\n               _publ.manuscript_text and _publ.manuscript_processed."],"_item.name":["_publ.section_exptl_solution"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_exptl_solution"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_figure_captions":{"_item_description.description":["              The figure captions section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_figure_captions"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_figure_captions"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_introduction":{"_item_description.description":["              The introduction section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_introduction"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_introduction"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_references":{"_item_description.description":["              The references section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_references"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_references"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_synopsis":{"_item_description.description":["              The synopsis section of a manuscript if the manuscript is\n               submitted in parts. As an alternative see _publ.manuscript_text\n               and _publ.manuscript_processed."],"_item.name":["_publ.section_synopsis"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_synopsis"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_table_legends":{"_item_description.description":["              The table legends section of a manuscript if the manuscript\n               is submitted in parts. As an alternative see\n               _publ.manuscript_text and _publ.manuscript_processed."],"_item.name":["_publ.section_table_legends"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_table_legends"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_title":{"_item_description.description":["              The title of a manuscript if the manuscript is submitted in\n               parts. As an alternative see _publ.manuscript_text and\n               _publ.manuscript_processed."],"_item.name":["_publ.section_title"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_title"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ.section_title_footnote":{"_item_description.description":["              The footnote to the title of a manuscript if the manuscript\n               is submitted in parts. As an alternative see\n               _publ.manuscript_text and _publ.manuscript_processed."],"_item.name":["_publ.section_title_footnote"],"_item.category_id":["publ"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_section_title_footnote"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"publ_author":{"_category.description":["              Data items in the PUBL_AUTHOR category record details of\n               the authors of a manuscript submitted for publication."],"_category.id":["publ_author"],"_category.mandatory_code":["no"],"_category_key.name":["_publ_author.name"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - based on data set TOZ of Willis, Beckwith & Tozer\n                [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    loop_\n    _publ_author.name\n    _publ_author.address\n         'Willis, Anthony C.'\n    ;     Research School of Chemistry\n          Australian National University\n          GPO Box 4\n          Canberra, A.C.T.\n          Australia    2601\n    ;"]},"_publ_author.address":{"_item_description.description":["              The address of a publication author. If there is more than one\n               author this is looped with _publ_author.name."],"_item.name":["_publ_author.address"],"_item.category_id":["publ_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_author_address"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Department\n                                  Institute\n                                  Street\n                                  City and postcode\n                                  COUNTRY"]},"_publ_author.email":{"_item_description.description":["              The e-mail address of a publication author. If there is more\n               than one author, this will be looped with _publ_author.name.\n               The format of e-mail addresses is given in Section 3.4, Address\n               Specification, of  Internet Message Format, RFC 2822, P. Resnick\n               (Editor), Network Standards Group, April 2001."],"_item.name":["_publ_author.email"],"_item.category_id":["publ_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_author_email"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3.1"],"_item_type.code":["text"],"_item_examples.case":["name@host.domain.country","bm@iucr.org"]},"_publ_author.footnote":{"_item_description.description":["              A footnote accompanying an author's name in the list of authors\n               of a paper. Typically indicates sabbatical address, additional\n               affiliations or date of decease."],"_item.name":["_publ_author.footnote"],"_item.category_id":["publ_author"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_author_footnote"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["On leave from U. Western Australia","Also at Department of Biophysics"]},"_publ_author.name":{"_item_description.description":["              The name of a publication author. If there are multiple authors\n               this will be looped with _publ_author.address. The family\n               name(s), followed by a comma and including any dynastic\n               components, precedes the first names or initials."],"_item.name":["_publ_author.name"],"_item.category_id":["publ_author"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_publ_author_name"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["Bleary, Percival R.","O'Neil, F.K.","Van den Bossche, G.","Yang, D.-L.","Simonov, Yu.A."]},"publ_body":{"_category.description":["              Data items in the PUBL_BODY category permit the labelling of\n               different text sections within the body of a paper.\n               Note that these should not be used in a paper which has\n               a standard format with sections tagged by specific data names\n               (such as in Acta Crystallographica Section C). Typically,\n               each journal will supply a list of the specific items it\n               requires in its Notes for Authors."],"_category.id":["publ_body"],"_category.mandatory_code":["no"],"_category_key.name":["_publ_body.element","_publ_body.label"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - based on a paper by R. Restori & D. Schwarzenbach\n                [Acta Cryst. (1996), A52, 369-378].","\n    Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens\n                [Acta Cryst. (1996), A52, 397-407]."],"_category_examples.case":["\n    loop_\n    _publ_body.element\n    _publ_body.label\n    _publ_body.title\n    _publ_body.format\n    _publ_body.contents\n\n         section   1         Introduction                    cif\n    ; X-ray diffraction from a crystalline material provides\n      information on the thermally and spatially averaged\n      electron density in the crystal...\n    ;\n         section   2         Theory                          tex\n    ; In the rigid-atom approximation, the dynamic electron\n      density of an atom is described by the convolution\n      product of the static atomic density and a probability\n      density function,\n      $\\rho_{dyn}(\\bf r) = \\rho_{stat}(\\bf r) * P(\\bf r). \\eqno(1)$\n    ;","\n    loop_\n    _publ_body.element\n    _publ_body.label\n    _publ_body.title\n    _publ_body.contents\n\n         section     3\n    ; The two-channel method for retrieval of the deformation\n      electron density\n    ;\n         .\n         subsection  3.1  'The two-channel entropy S[\\D\\r(r)]'\n    ; As the wide dynamic range involved in the total electron\n      density...\n    ;\n         subsection  3.2\n    'Uniform vs informative prior model densities'        .\n         subsubsection  3.2.1  'Use of uniform models'\n    ; Straightforward algebra leads to expressions analogous\n      to...\n    ;"]},"_publ_body.contents":{"_item_description.description":["              A text section of a paper."],"_item.name":["_publ_body.contents"],"_item.category_id":["publ_body"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_body_contents"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_publ_body.element":{"_item_description.description":["              The functional role of the associated text section."],"_item.name":["_publ_body.element"],"_item.category_id":["publ_body"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_body_element"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"],"_item_enumeration.value":["section","subsection","subsubsection","appendix","footnote"]},"_publ_body.format":{"_item_description.description":["              Code indicating the appropriate typesetting conventions\n               for accented characters and special symbols in the text\n               section."],"_item.name":["_publ_body.format"],"_item.category_id":["publ_body"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_body_format"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"],"_item_enumeration.value":["ascii","cif","latex","sgml","tex","troff"],"_item_enumeration.detail":["no coding for special symbols","CIF convention","LaTeX","SGML (ISO 8879)","TeX","troff or nroff"]},"_publ_body.label":{"_item_description.description":["              Code identifying the section of text."],"_item.name":["_publ_body.label"],"_item.category_id":["publ_body"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_body_label"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"],"_item_examples.case":["1","1.1","2.1.3"]},"_publ_body.title":{"_item_description.description":["              Title of the associated section of text."],"_item.name":["_publ_body.title"],"_item.category_id":["publ_body"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_body_title"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"publ_manuscript_incl":{"_category.description":["              Data items in the PUBL_MANUSCRIPT_INCL category allow\n               the authors of a manuscript submitted for publication to list\n               data names that should be added to the standard request list\n               used by the journal printing software."],"_category.id":["publ_manuscript_incl"],"_category.mandatory_code":["no"],"_category_key.name":["_publ_manuscript_incl.entry_id"],"_category_group.id":["inclusive_group","iucr_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    _publ_manuscript_incl.entry_id    'EXAMHYPO'\n    loop_\n    _publ_manuscript_incl.extra_item\n    _publ_manuscript_incl.extra_info\n    _publ_manuscript_incl.extra_defn\n   '_atom_site.symmetry_multiplicity'\n                         'to emphasise special sites'      yes\n   '_chemical.compound_source'\n                         'rare material, unusual source'   yes\n   '_reflns.d_resolution_high'\n                         'limited data is a problem here'  yes\n   '_crystal.magnetic_permeability'\n                         'unusual value for this material'  no"]},"_publ_manuscript_incl.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_publ_manuscript_incl.entry_id"],"_item.mandatory_code":["yes"]},"_publ_manuscript_incl.extra_defn":{"_item_description.description":["              Flags whether the corresponding data item marked for inclusion\n               in a journal request list is a standard CIF definition or not."],"_item.name":["_publ_manuscript_incl.extra_defn"],"_item.category_id":["publ_manuscript_incl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_incl_extra_defn"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_enumeration.value":["no","n","yes","y"],"_item_enumeration.detail":["not a standard CIF data name","abbreviation for \"no\"","a standard CIF data name","abbreviation for \"yes\""]},"_publ_manuscript_incl.extra_info":{"_item_description.description":["              A short note indicating the reason why the author wishes the\n               corresponding data item marked for inclusion in the journal\n               request list to be published."],"_item.name":["_publ_manuscript_incl.extra_info"],"_item.category_id":["publ_manuscript_incl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_incl_extra_info"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["to emphasise very special sites","rare material from unusual source","the limited data is a problem here","a new data quantity needed here"]},"_publ_manuscript_incl.extra_item":{"_item_description.description":["              Specifies the inclusion of specific data into a manuscript\n               which are not normally requested by the journal. The values\n               of this item are the extra data names (which MUST be enclosed\n               in single quotes) that will be added to the journal request list."],"_item.name":["_publ_manuscript_incl.extra_item"],"_item.category_id":["publ_manuscript_incl"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_publ_manuscript_incl_extra_item"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["_atom_site.symmetry_multiplicity","_chemical.compound_source","_reflns.d_resolution_high","_crystal.magnetic_permeability"]},"refine":{"_category.description":["              Data items in the REFINE category record details about the\n               structure-refinement parameters."],"_category.id":["refine"],"_category.mandatory_code":["no"],"_category_key.name":["_refine.entry_id"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                 [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _refine.entry_id                       '5HVP'\n    _refine.ls_number_reflns_obs           12901\n    _refine.ls_number_restraints           6609\n    _refine.ls_number_parameters           7032\n    _refine.ls_R_Factor_obs                0.176\n    _refine.ls_weighting_scheme            calc\n    _refine.ls_weighting_details\n    ; Sigdel model of Konnert-Hendrickson:\n      Sigdel: Afsig +  Bfsig*(sin(theta)/lambda-1/6)\n      Afsig = 22.0, Bfsig = -150.0 at beginning of refinement\n      Afsig = 15.5, Bfsig =  -50.0 at end of refinement\n    ;","\n    _refine.details              sfls:_F_calc_weight_full_matrix\n\n    _refine.ls_structure_factor_coef   F\n    _refine.ls_matrix_type             full\n    _refine.ls_weighting_scheme   calc\n    _refine.ls_weighting_details  'w=1/(\\s^2^(F)+0.0004F^2^)'\n    _refine.ls_hydrogen_treatment     'refxyz except H332B noref'\n    _refine.ls_extinction_method       Zachariasen\n    _refine.ls_extinction_coef         3514\n    _refine.ls_extinction_expression\n    ; Larson, A. C. (1970). \"Crystallographic Computing\", edited\n      by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.\n\n    _refine.ls_abs_structure_details\n    ; The absolute configuration was assigned to agree with the\n      known chirality at C3 arising from its precursor l-leucine.\n    ;\n    _refine.ls_abs_structure_Flack     0\n    _refine.ls_number_reflns_obs       1408\n    _refine.ls_number_parameters       272\n    _refine.ls_number_restraints       0\n    _refine.ls_number_constraints      0\n    _refine.ls_R_factor_all               .038\n    _refine.ls_R_factor_obs               .034\n    _refine.ls_wR_factor_all              .044\n    _refine.ls_wR_factor_obs              .042\n    _refine.ls_goodness_of_fit_all       1.462\n    _refine.ls_goodness_of_fit_obs       1.515\n    _refine.ls_shift_over_esd_max         .535\n    _refine.ls_shift_over_esd_mean        .044\n    _refine.diff_density_min              -.108\n    _refine.diff_density_max              .131"]},"_refine.aniso_b[1][1]":{"_item_description.description":["              The [1][1] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[1][1]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.aniso_b[1][2]":{"_item_description.description":["              The [1][2] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[1][2]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.aniso_b[1][3]":{"_item_description.description":["              The [1][3] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[1][3]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.aniso_b[2][2]":{"_item_description.description":["              The [2][2] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[2][2]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.aniso_b[2][3]":{"_item_description.description":["              The [2][3] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[2][3]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.aniso_b[3][3]":{"_item_description.description":["              The [3][3] element of the matrix that defines the overall\n               anisotropic displacement model if one was refined for this\n               structure."],"_item.name":["_refine.aniso_B[3][3]"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.b_iso_max":{"_item_description.description":["              The maximum isotropic displacement parameter (B value)\n               found in the coordinate set."],"_item.name":["_refine.B_iso_max"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.b_iso_mean":{"_item_description.description":["              The mean isotropic displacement parameter (B value)\n               for the coordinate set."],"_item.name":["_refine.B_iso_mean"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.b_iso_min":{"_item_description.description":["              The minimum isotropic displacement parameter (B value)\n               found in the coordinate set."],"_item.name":["_refine.B_iso_min"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine.correlation_coeff_fo_to_fc":{"_item_description.description":["              The correlation coefficient between the observed and\n               calculated structure factors for reflections included in\n               the refinement.\n\n               The correlation coefficient is scale-independent and gives\n               an idea of the quality of the refined model.\n\n                            sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>)\n  R~corr~ = ------------------------------------------------------------\n            SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^}\n\n               Fo = observed structure factors\n               Fc = calculated structure factors\n               <>   denotes average value\n\n               summation is over reflections included in the refinement"],"_item.name":["_refine.correlation_coeff_Fo_to_Fc"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Correlation_coeff_Fo_to_Fc"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.correlation_coeff_fo_to_fc_free":{"_item_description.description":["              The correlation coefficient between the observed and\n               calculated structure factors for reflections not included\n               in the refinement (free reflections).\n\n                The correlation coefficient is scale-independent and gives\n                an idea of the quality of the refined model.\n\n                            sum~i~(Fo~i~ Fc~i~ - <Fo><Fc>)\n  R~corr~ = ------------------------------------------------------------\n            SQRT{sum~i~(Fo~i~)^2^-<Fo>^2^} SQRT{sum~i~(Fc~i~)^2^-<Fc>^2^}\n\n                Fo  = observed structure factors\n                Fc  = calculated structure factors\n                <>    denotes average value\n\n                summation is over reflections not included\n                in the refinement (free reflections)"],"_item.name":["_refine.correlation_coeff_Fo_to_Fc_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Correlation_coeff_Fo_to_Fc_free"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.details":{"_item_description.description":["              Description of special aspects of the refinement process."],"_item.name":["_refine.details"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_refine.diff_density_max":{"_item_description.description":["              The maximum value of the electron density in the final difference\n               Fourier map."],"_item.name":["_refine.diff_density_max"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_diff_density_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refine.diff_density_max_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.diff_density_max_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.diff_density_max."],"_item.name":["_refine.diff_density_max_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.diff_density_max"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.diff_density_min":{"_item_description.description":["              The minimum value of the electron density in the final difference\n               Fourier map."],"_item.name":["_refine.diff_density_min"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_diff_density_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refine.diff_density_min_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.diff_density_min_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.diff_density_min."],"_item.name":["_refine.diff_density_min_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.diff_density_min"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.diff_density_rms":{"_item_description.description":["              The root-mean-square-deviation of the electron density in the\n               final difference Fourier map. This value is measured with respect\n               to the arithmetic mean density and is derived from summations\n               over each grid point in the asymmetric unit of the cell. This\n               quantity is useful for assessing the significance of the values\n               of _refine.diff_density_min and _refine.diff_density_max, and\n               also for defining suitable contour levels."],"_item.name":["_refine.diff_density_rms"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_diff_density_rms"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refine.diff_density_rms_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.diff_density_rms_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.diff_density_rms."],"_item.name":["_refine.diff_density_rms_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.diff_density_rms"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["electrons_per_angstroms_cubed"]},"_refine.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_refine.entry_id"],"_item.mandatory_code":["yes"]},"_refine.ls_abs_structure_details":{"_item_description.description":["              The nature of the absolute structure and how it was determined.\n               For example, this may describe the Friedel pairs used."],"_item.name":["_refine.ls_abs_structure_details"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_abs_structure_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_refine.ls_abs_structure_flack":{"_item_description.description":["              The measure of absolute structure (enantiomorph or polarity) as\n               defined by Flack (1983).\n\n               For centrosymmetric structures, the only permitted value, if the\n               data name is present, is 'inapplicable', represented by '.' .\n\n               For noncentrosymmetric structures the value must lie in the\n               99.97% Gaussian confidence interval  -3u =< x =< 1 + 3u and a\n               standard uncertainty (estimated standard deviation) u must\n               be supplied. The item range of [0.0:1.0] is correctly\n               interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).\n\n                  Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881."],"_item.name":["_refine.ls_abs_structure_Flack"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_abs_structure_Flack"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_related.related_name":["_refine.ls_abs_structure_Flack_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_refine.ls_abs_structure_flack_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.ls_abs_structure_Flack."],"_item.name":["_refine.ls_abs_structure_Flack_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_abs_structure_Flack"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_abs_structure_rogers":{"_item_description.description":["              The measure of absolute structure (enantiomorph or polarity) as\n               defined by Rogers.\n\n\n               The value must lie in the 99.97% Gaussian confidence interval\n               -1 -3u =< \\h =< 1 + 3u and a standard uncertainty (estimated\n               standard deviation) u must be supplied. The item range of\n               [-1.0, 1.0] is correctly interpreted as meaning\n               (-1.0 - 3u) =< \\h =< (1.0 + 3u).\n\n               Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741."],"_item.name":["_refine.ls_abs_structure_Rogers"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_abs_structure_Rogers"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["1.0","1.0","-1.0"],"_item_range.minimum":["1.0","-1.0","-1.0"],"_item_related.related_name":["_refine.ls_abs_structure_Rogers_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_refine.ls_abs_structure_rogers_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.ls_abs_structure_Rogers."],"_item.name":["_refine.ls_abs_structure_Rogers_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_abs_structure_Rogers"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_d_res_high":{"_item_description.description":["              The smallest value for the interplanar spacings for the\n               reflection data used in the refinement in angstroms. This is\n               called the highest resolution."],"_item.name":["_refine.ls_d_res_high"],"_item.category_id":["refine"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refine_ls_d_res_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine.ls_d_res_low":{"_item_description.description":["              The largest value for the interplanar spacings for\n               the reflection data used in the refinement in angstroms.\n               This is called the lowest resolution."],"_item.name":["_refine.ls_d_res_low"],"_item.category_id":["refine"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refine_ls_d_res_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine.ls_extinction_coef":{"_item_description.description":["              The extinction coefficient used to calculate the correction\n               factor applied to the structure-factor data. The nature of the\n               extinction coefficient is given in the definitions of\n               _refine.ls_extinction_expression and\n               _refine.ls_extinction_method.\n\n               For the 'Zachariasen' method it is the r* value; for the\n               'Becker-Coppens type 1 isotropic' method it is the 'g' value,\n               and for 'Becker-Coppens type 2 isotropic' corrections it is\n               the 'rho' value. Note that the magnitude of these values is\n               usually of the order of 10000.\n\n               Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,\n                     129-47, 148-153.\n                     Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.\n                     Larson, A. C. (1967). Acta Cryst. 23, 664-665."],"_item.name":["_refine.ls_extinction_coef"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_extinction_coef"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refine.ls_extinction_coef_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_examples.case":["3472"],"_item_examples.detail":["Zachariasen coefficient r* = 0.347 E04"]},"_refine.ls_extinction_coef_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.ls_extinction_coef."],"_item.name":["_refine.ls_extinction_coef_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_extinction_coef"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_extinction_expression":{"_item_description.description":["              A description of or reference to the extinction-correction\n               equation used to apply the data item\n               _refine.ls_extinction_coef. This information must be sufficient\n               to reproduce the extinction-correction factors applied to the\n               structure factors."],"_item.name":["_refine.ls_extinction_expression"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_extinction_expression"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["      Larson, A. C. (1970). \"Crystallographic Computing\", edited by\n       F. R. Ahmed. Eq. (22), p.292. Copenhagen: Munksgaard."]},"_refine.ls_extinction_method":{"_item_description.description":["              A description of the extinction-correction method applied.\n               This description should\n               include information about the correction method, either\n               'Becker-Coppens' or 'Zachariasen'.  The latter is sometimes\n               referred to as the 'Larson' method even though it employs\n               Zachariasen's formula.\n\n               The Becker-Coppens procedure is referred to as 'type 1' when\n               correcting secondary extinction dominated by the mosaic spread;\n               as 'type 2' when secondary extinction is dominated by particle\n               size and includes a primary extinction component; and as 'mixed'\n               when there is a mixture of types 1 and 2.\n\n               For the Becker-Coppens method, it is also necessary to set the\n               mosaic distribution as either 'Gaussian' or 'Lorentzian' and the\n               nature of the extinction as 'isotropic' or 'anisotropic'. Note\n               that if either the 'mixed' or 'anisotropic' corrections are\n               applied, the multiple coefficients cannot be contained in\n               *_extinction_coef and must be listed in _refine.details.\n\n               Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,\n                    129-147, 148-153.\n                    Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564.\n                    Larson, A. C. (1967). Acta Cryst. 23, 664-665."],"_item.name":["_refine.ls_extinction_method"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_extinction_method"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["B-C type 2 Gaussian isotropic"]},"_refine.ls_goodness_of_fit_all":{"_item_description.description":["              The least-squares goodness-of-fit parameter S for all data\n               after the final cycle of refinement. Ideally, account should be\n               taken of parameters restrained in the least-squares refinement.\n               See also the definition of _refine.ls_restrained_S_all.\n\n                   ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               S = ( ---------------------------- )\n                   (       N~ref~ - N~param~      )\n\n               Y~obs~   = the observed coefficients\n                          (see _refine.ls_structure_factor_coef)\n               Y~calc~  = the calculated coefficients\n                          (see _refine.ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/(e.s.d. squared)]\n\n               N~ref~   = the number of reflections used in the refinement\n               N~param~ = the number of refined parameters\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_goodness_of_fit_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_goodness_of_fit_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_goodness_of_fit_all_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_refine.ls_goodness_of_fit_all_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.ls_goodness_of_fit_all."],"_item.name":["_refine.ls_goodness_of_fit_all_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_goodness_of_fit_all"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_goodness_of_fit_obs":{"_item_description.description":["              The least-squares goodness-of-fit parameter S for reflection data\n               classified as 'observed' (see _reflns.observed_criterion) after\n               the final cycle of refinement. Ideally, account should be taken\n               of parameters restrained in the least-squares refinement.\n               See also the definition of _refine.ls_restrained_S_obs.\n\n                   ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               S = ( ---------------------------- )\n                   (       N~ref~ - N~param~      )\n\n               Y~obs~   = the observed coefficients\n                          (see _refine.ls_structure_factor_coef)\n               Y~calc~  = the calculated coefficients\n                          (see _refine.ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/(e.s.d. squared)]\n\n               N~ref~   = the number of reflections used in the refinement\n               N~param~ = the number of refined parameters\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_goodness_of_fit_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_goodness_of_fit_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_goodness_of_fit_obs_esd"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"]},"_refine.ls_goodness_of_fit_obs_esd":{"_item_description.description":["              The standard uncertainty (estimated standard deviation)\n               of _refine.ls_goodness_of_fit_obs."],"_item.name":["_refine.ls_goodness_of_fit_obs_esd"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_goodness_of_fit_obs"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_hydrogen_treatment":{"_item_description.description":["              Treatment of hydrogen atoms in the least-squares refinement."],"_item.name":["_refine.ls_hydrogen_treatment"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_hydrogen_treatment"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["refall","refxyz","refU","noref","constr","mixed","undef"],"_item_enumeration.detail":["refined all H-atom parameters","refined H-atom coordinates only","refined H-atom U's only","no refinement of H-atom parameters","H-atom parameters constrained","some constrained, some independent","H-atom parameters not defined"]},"_refine.ls_matrix_type":{"_item_description.description":["              Type of matrix used to accumulate the least-squares derivatives."],"_item.name":["_refine.ls_matrix_type"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_matrix_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["full","fullcycle","atomblock","userblock","diagonal","sparse"],"_item_enumeration.detail":["full","full with fixed elements per cycle","block diagonal per atom","user-defined blocks","diagonal elements only","selected elements only"]},"_refine.ls_number_constraints":{"_item_description.description":["              The number of constrained (non-refined or dependent) parameters\n               in the least-squares process. These may be due to symmetry or any\n               other constraint process (e.g. rigid-body refinement). See also\n               _atom_site.constraints and _atom_site.refinement_flags. A general\n               description of constraints may appear in _refine.details."],"_item.name":["_refine.ls_number_constraints"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_number_constraints"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_parameters":{"_item_description.description":["              The number of parameters refined in the least-squares process.\n               If possible, this number should include some contribution from\n               the restrained parameters. The restrained parameters are\n               distinct from the constrained parameters (where one or more\n               parameters are linearly dependent on the refined value of\n               another). Least-squares restraints often depend on geometry or\n               energy considerations and this makes their direct contribution\n               to this number, and to the goodness-of-fit calculation,\n               difficult to assess."],"_item.name":["_refine.ls_number_parameters"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_number_parameters"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_reflns_all":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low."],"_item.name":["_refine.ls_number_reflns_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_reflns_obs":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low\n               and the observation limit established by\n               _reflns.observed_criterion."],"_item.name":["_refine.ls_number_reflns_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_number_reflns"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_reflns_r_free":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low\n               and the observation limit established by\n               _reflns.observed_criterion, and that were used as the test\n               reflections (i.e. were excluded from the refinement) when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details."],"_item.name":["_refine.ls_number_reflns_R_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_reflns_r_work":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low\n               and the observation limit established by\n               _reflns.observed_criterion, and that were used as the working\n               reflections (i.e. were included in the refinement) when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details."],"_item.name":["_refine.ls_number_reflns_R_work"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_number_restraints":{"_item_description.description":["              The number of restrained parameters. These are parameters which\n               are not directly dependent on another refined parameter.\n               Restrained parameters often involve geometry or energy\n               dependencies.\n               See also _atom_site.constraints and _atom_site.refinement_flags.\n               A general description of refinement constraints may appear in\n               _refine.details."],"_item.name":["_refine.ls_number_restraints"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_number_restraints"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine.ls_percent_reflns_obs":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low\n               and the observation limit established by\n               _reflns.observed_criterion, expressed as a percentage of the\n               number of geometrically observable reflections that satisfy\n               the resolution limits."],"_item.name":["_refine.ls_percent_reflns_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine.ls_percent_reflns_r_free":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine.ls_d_res_high and _refine.ls_d_res_low\n               and the observation limit established by\n               _reflns.observed_criterion, and that were used as the test\n               reflections (i.e. were excluded from the refinement) when the\n               refinement included the calculation of a 'free' R factor,\n               expressed as a percentage of the number of geometrically\n               observable reflections that satisfy the resolution limits."],"_item.name":["_refine.ls_percent_reflns_R_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine.ls_r_factor_all":{"_item_description.description":["              Residual factor R for all reflections that satisfy the resolution\n               limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_factor_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_R_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_wR_factor_all"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_r_factor_obs":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion.\n\n               _refine.ls_R_factor_obs should not be confused with\n               _refine.ls_R_factor_R_work; the former reports the results of a\n               refinement in which all observed reflections were used, the\n               latter a refinement in which a subset of the observed\n               reflections were excluded from refinement for the calculation\n               of a 'free' R factor. However, it would be meaningful to quote\n               both values if a 'free' R factor were calculated for most of\n               the refinement, but all of the observed reflections were used\n               in the final rounds of refinement; such a protocol should be\n               explained in _refine.details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_factor_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_R_factor_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_wR_factor_obs"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_r_factor_r_free":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, and that were used as the test\n               reflections (i.e. were excluded from the refinement) when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_factor_R_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_wR_factor_R_free","_refine.ls_R_factor_R_free_error"],"_item_related.function_code":["alternate","associated_error"],"_item_type.code":["float"]},"_refine.ls_r_factor_r_free_error":{"_item_description.description":["              The estimated error in _refine.ls_R_factor_R_free.\n               The method used to estimate the error is described in the\n               item _refine.ls_R_factor_R_free_error_details."],"_item.name":["_refine.ls_R_factor_R_free_error"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine.ls_R_factor_R_free"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine.ls_r_factor_r_free_error_details":{"_item_description.description":["              Special aspects of the method used to estimated the error in\n               _refine.ls_R_factor_R_free."],"_item.name":["_refine.ls_R_factor_R_free_error_details"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_refine.ls_r_factor_r_work":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, and that were used as the working\n               reflections (i.e. were included in the refinement)  when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details.\n\n               _refine.ls_R_factor_obs should not be confused with\n               _refine.ls_R_factor_R_work; the former reports the results of a\n               refinement in which all observed reflections were used, the\n               latter a refinement in which a subset of the observed\n               reflections were excluded from refinement for the calculation\n               of a 'free' R factor. However, it would be meaningful to quote\n               both values if a 'free' R factor were calculated for most of\n               the refinement, but all of the observed reflections were used\n               in the final rounds of refinement; such a protocol should be\n               explained in _refine.details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_factor_R_work"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_wR_factor_R_work"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_r_fsqd_factor_obs":{"_item_description.description":["              Residual factor R(Fsqd) for reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, calculated on the squares of the\n               observed and calculated structure-factor amplitudes.\n\n                         sum|F~obs~^2^ - F~calc~^2^|\n               R(Fsqd) = ---------------------------\n                                sum|F~obs~^2^|\n\n               F~obs~^2^  = squares of the observed structure-factor amplitudes\n               F~calc~^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_Fsqd_factor_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_R_Fsqd_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_r_i_factor_obs":{"_item_description.description":["              Residual factor R(I) for reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, calculated on the estimated\n               reflection intensities.\n\n               This is most often calculated in Rietveld refinements against\n               powder data, where it is referred to as R~B~ or R~Bragg~.\n\n                      sum|I~obs~ - I~calc~|\n               R(I) = ---------------------\n                           sum|I~obs~|\n\n               I~obs~  = the net observed intensities\n               I~calc~ = the net calculated intensities\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_I_factor_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_R_I_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_redundancy_reflns_all":{"_item_description.description":["              The ratio of the total number of observations of the\n               reflections that satisfy the resolution limits established by\n               _refine.ls_d_res_high and _refine.ls_d_res_low to the number\n               of crystallographically unique reflections that satisfy the\n               same limits."],"_item.name":["_refine.ls_redundancy_reflns_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine.ls_redundancy_reflns_obs":{"_item_description.description":["              The ratio of the total number of observations of the\n               reflections that satisfy the resolution limits established by\n               _refine.ls_d_res_high and _refine.ls_d_res_low and the\n               observation limit established by _reflns.observed_criterion to\n               the number of crystallographically unique reflections that\n               satisfy the same limits."],"_item.name":["_refine.ls_redundancy_reflns_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine.ls_restrained_s_all":{"_item_description.description":["              The least-squares goodness-of-fit parameter S' for all\n               reflections after the final cycle of least-squares refinement.\n               This parameter explicitly includes the restraints applied\n               in the least-squares process. See also the definition of\n               _refine.ls_goodness_of_fit_all.\n\n                    (   sum   |w    |Y~obs~  - Y~calc~|^2^| )^1/2^\n                    ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )\n               S' = ( ------------------------------------- )\n                    (      N~ref~ + N~restr~ - N~param~     )\n\n               Y~obs~   = the observed coefficients\n                          (see _refine.ls_structure_factor_coef)\n               Y~calc~  = the calculated coefficients\n                          (see _refine.ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/(e.s.d. squared)]\n\n               P~calc~  = the calculated restraint values\n               P~targ~  = the target restraint values\n               w~r~     = the restraint weight\n\n               N~ref~   = the number of reflections used in the refinement\n                          (see _refine.ls_number_reflns_obs)\n               N~restr~ = the number of restraints\n                          (see _refine.ls_number_restraints)\n               N~param~ = the number of refined parameters\n                          (see _refine.ls_number_parameters)\n\n               sum  is taken over the specified reflections\n               sumr is taken over the restraints"],"_item.name":["_refine.ls_restrained_S_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_restrained_S_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_restrained_s_obs":{"_item_description.description":["              The least-squares goodness-of-fit parameter S' for reflection\n               data classified as observed (see _reflns.observed_criterion)\n               after the final cycle of least-squares refinement. This\n               parameter explicitly includes the restraints applied in\n               the least-squares process. See also the definition of\n               _refine.ls_goodness_of_fit_obs.\n\n                    (   sum   |w    |Y~obs~  - Y~calc~|^2^| )^1/2^\n                    ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )\n               S' = ( ------------------------------------- )\n                    (      N~ref~ + N~restr~ - N~param~     )\n\n               Y~obs~   = the observed coefficients\n                          (see _refine.ls_structure_factor_coef)\n               Y~calc~  = the calculated coefficients\n                          (see _refine.ls_structure_factor_coef)\n               w        = the least-squares reflection weight\n                          [1/(e.s.d. squared)]\n\n               P~calc~  = the calculated restraint values\n               P~targ~  = the target restraint values\n               w~r~     = the restraint weight\n\n               N~ref~   = the number of reflections used in the refinement\n                          (see _refine.ls_number_reflns_obs)\n               N~restr~ = the number of restraints\n                          (see _refine.ls_number_restraints)\n               N~param~ = the number of refined parameters\n                          (see _refine.ls_number_parameters)\n\n               sum  is taken over the specified reflections\n               sumr is taken over the restraints"],"_item.name":["_refine.ls_restrained_S_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_restrained_S_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_shift_over_esd_max":{"_item_description.description":["              The largest ratio of the final least-squares parameter shift\n               to the final standard uncertainty (estimated standard\n               deviation)."],"_item.name":["_refine.ls_shift_over_esd_max"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_shift/esd_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_shift_over_esd_mean":{"_item_description.description":["              The average ratio of the final least-squares parameter shift\n               to the final standard uncertainty (estimated standard\n               deviation)."],"_item.name":["_refine.ls_shift_over_esd_mean"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_shift/esd_mean"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.ls_structure_factor_coef":{"_item_description.description":["              Structure-factor coefficient |F|, F^2^ or I used in the least-\n               squares refinement process."],"_item.name":["_refine.ls_structure_factor_coef"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_structure_factor_coef"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["F","Fsqd","Inet"],"_item_enumeration.detail":["structure-factor magnitude","structure factor squared","net intensity"]},"_refine.ls_weighting_details":{"_item_description.description":["              A description of special aspects of the weighting scheme used\n               in least-squares refinement. Used to describe the weighting\n               when the value of _refine.ls_weighting_scheme is specified\n               as 'calc'."],"_item.name":["_refine.ls_weighting_details"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_weighting_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"],"_item_examples.case":["                                 Sigdel model of Konnert-Hendrickson:\n                                  Sigdel =\n                                  Afsig +  Bfsig*(sin(theta)/lambda-1/6)\n                                  Afsig = 22.0, Bfsig = 150.0\n                                    at the beginning of refinement.\n                                  Afsig = 16.0, Bfsig =  60.0\n                                    at the end of refinement."]},"_refine.ls_weighting_scheme":{"_item_description.description":["              The weighting scheme applied in the least-squares process. The\n               standard code may be followed by a description of the weight\n               (but see _refine.ls_weighting_details for a preferred approach)."],"_item.name":["_refine.ls_weighting_scheme"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_weighting_scheme"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["sigma","unit","calc"],"_item_enumeration.detail":["based on measured e.s.d.'s","unit or no weights applied","calculated weights applied"]},"_refine.ls_wr_factor_all":{"_item_description.description":["              Weighted residual factor wR for all reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_wR_factor_all"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_wR_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_R_factor_all"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_wr_factor_obs":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_wR_factor_obs"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_ls_wR_factor_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_R_factor_obs"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_wr_factor_r_free":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, and that were used as the test\n               reflections (i.e. were excluded from the refinement) when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_wR_factor_R_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_R_factor_R_free"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.ls_wr_factor_r_work":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low and the observation limit established by\n               _reflns.observed_criterion, and that were used as the working\n               reflections (i.e. were included in the refinement) when the\n               refinement included the calculation of a 'free' R factor.\n               Details of how reflections were assigned to the working and\n               test sets are given in _reflns.R_free_details.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine.ls_wR_factor_R_work"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine.ls_R_factor_R_work"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine.occupancy_max":{"_item_description.description":["              The maximum value for occupancy found in the coordinate set."],"_item.name":["_refine.occupancy_max"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.occupancy_min":{"_item_description.description":["              The minimum value for occupancy found in the coordinate set."],"_item.name":["_refine.occupancy_min"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine.overall_su_b":{"_item_description.description":["              The overall standard uncertainty (estimated standard deviation)\n               of the displacement parameters based on a maximum-likelihood\n               residual.\n\n               The overall standard uncertainty (sigma~B~)^2 gives an idea\n               of the uncertainty in the B values of averagely defined\n               atoms (atoms with B values equal to the average B value).\n\n                                             N_a\n    (sigma~B~)^2  = 8 ----------------------------------------------\n                      sum~i~ {[1/Sigma - (E_o)^2 (1-m^2)](SUM_AS)s^4}\n\n               SUM_AS         = (sigma_A)^2/Sigma^2\n               N_a            = number of atoms\n               Sigma          = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2]\n               E_o            = normalized structure factors\n               sigma_{E;exp}  = experimental uncertainties of normalized\n                                structure factors\n               sigma_A        = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N)\n                                estimated using maximum likelihood\n               Sigma_P        = sum_{atoms in model} f^2\n               Sigma_N        = sum_{atoms in crystal} f^2\n               f              = form factor of atoms\n               delta_x        = expected error\n               m              = figure of merit of phases of reflections\n                                included in the summation\n               s              = reciprocal-space vector\n               epsilon        = multiplicity of diffracting plane\n\n               summation is over all reflections included in refinement\n\n               Ref: (sigma_A estimation) \"Refinement of macromolecular\n                    structures by the maximum-likelihood method\",\n                    Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).\n                    Acta Cryst. D53, 240-255.\n\n                    (SU ML estimation) Murshudov, G. N. & Dodson,\n                    E. J. (1997). Simplified error estimation a la\n                    Cruickshank in macromolecular crystallography.\n                    CCP4 Newsletter on Protein Crystallography, No. 33,\n                    January 1997, pp. 31-39.\n                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html"],"_item.name":["_refine.overall_SU_B"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Overall_ESU_B"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.overall_su_ml":{"_item_description.description":["              The overall standard uncertainty (estimated standard deviation)\n               of the positional parameters based on a maximum likelihood\n               residual.\n\n               The overall standard uncertainty (sigma~X~)^2 gives an\n               idea of the uncertainty in the position of averagely\n               defined atoms (atoms with B values equal to average B value)\n\n                    3                         N_a\n    (sigma~X~)^2  = -----------------------------------------------------\n                    8 pi^2 sum~i~ {[1/Sigma - (E_o)^2 (1-m^2)](SUM_AS)s^2}\n\n               SUM_AS         = (sigma_A)^2/Sigma^2)\n               N_a            = number of atoms\n               Sigma          = (sigma_{E;exp})^2 + epsilon [1-{sigma_A)^2]\n               E_o            = normalized structure factors\n\n               sigma_{E;exp}  = experimental uncertainties of normalized\n                                structure factors\n               sigma_A        = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N)\n                                estimated using maximum likelihood\n               Sigma_P        = sum_{atoms in model} f^2\n               Sigma_N        = sum_{atoms in crystal} f^2\n               f              = form factor of atoms\n               delta_x        = expected error\n               m              = figure of merit of phases of reflections\n                                included in the summation\n               s              = reciprocal-space vector\n               epsilon        = multiplicity of the diffracting plane\n\n               summation is over all reflections included in refinement\n\n               Ref: (sigma_A estimation) \"Refinement of macromolecular\n                    structures by the maximum-likelihood method\",\n                    Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).\n                    Acta Cryst. D53, 240-255.\n\n                    (SU ML estimation) Murshudov, G. N. & Dodson,\n                    E. J. (1997). Simplified error estimation a la\n                    Cruickshank in macromolecular crystallography.\n                    CCP4 Newsletter on Protein Crystallography, No. 33,\n                    January 1997, pp. 31-39.\n                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html"],"_item.name":["_refine.overall_SU_ML"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Overall_ESU_ML"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.overall_su_r_cruickshank_dpi":{"_item_description.description":["              The overall standard uncertainty (estimated standard deviation)\n               of the displacement parameters based on the crystallographic\n               R value, expressed in a formalism known as the dispersion\n               precision indicator (DPI).\n\n               The overall standard uncertainty (sigma~B~) gives an idea\n               of the uncertainty in the B values of averagely defined\n               atoms (atoms with B values equal to the average B value).\n\n                                     N_a\n               (sigma_B)^2  = 0.65 --------- (R_value)^2 (D_min)^2 C^(-2/3)\n                                   (N_o-N_p)\n\n\n               N_a      = number of atoms\n               N_o      = number of reflections included in refinement\n               N_p      = number of refined parameters\n               R_value  = conventional crystallographic R value\n               D_min    = maximum resolution\n               C        = completeness of data\n\n               Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601.\n\n                    Murshudov, G. N. & Dodson,\n                    E. J. (1997). Simplified error estimation a la\n                    Cruickshank in macromolecular crystallography.\n                    CCP4 Newsletter on Protein Crystallography, No. 33,\n                    January 1997, pp. 31-39.\n                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html\n"],"_item.name":["_refine.overall_SU_R_Cruickshank_DPI"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Overall_ESU_R_Cruickshanks_DPI"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.overall_su_r_free":{"_item_description.description":["              The overall standard uncertainty (estimated standard deviation)\n               of the displacement parameters based on the free R value.\n\n               The overall standard uncertainty gives an idea of the\n               uncertainty in the B values of averagely defined atoms\n               (atoms with B values equal to the average B value).\n\n                                    N_a\n               (sigma_B)^2  = 0.65 ----- (R_free)^2 (D_min)^2 C^(-2/3)\n                                    N_o\n\n               N_a    = number of atoms\n               N_o    = number of reflections included in refinement\n               R_free = conventional free crystallographic R value calculated\n                        using reflections not included in refinement\n               D_min  = maximum resolution\n               C      = completeness of data\n\n               Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601.\n\n                    Murshudov, G. N. & Dodson,\n                    E. J. (1997). Simplified error estimation a la\n                    Cruickshank in macromolecular crystallography.\n                    CCP4 Newsletter on Protein Crystallography, No. 33,\n                    January 1997, pp. 31-39.\n                   http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html"],"_item.name":["_refine.overall_SU_R_free"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_Overall_ESU_Rfree"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.overall_fom_free_r_set":{"_item_description.description":["              Average figure of merit of phases of reflections not included\n               in the refinement.\n\n               This value is derived from the likelihood function.\n\n               FOM           = I_1(X)/I_0(X)\n\n               I_0, I_1      = zero- and first-order modified Bessel functions\n                               of the first kind\n               X             = sigma_A |E_o| |E_c|/SIGMA\n               E_o, E_c      = normalized observed and calculated structure\n                               factors\n               sigma_A       = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N)\n                               estimated using maximum likelihood\n               Sigma_P       = sum_{atoms in model} f^2\n               Sigma_N       = sum_{atoms in crystal} f^2\n               f             = form factor of atoms\n               delta_x       = expected error\n               SIGMA         = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2]\n               sigma_{E;exp} = uncertainties of normalized observed\n                               structure factors\n               epsilon       = multiplicity of the diffracting plane\n\n               Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).\n                    Acta Cryst. D53, 240-255."],"_item.name":["_refine.overall_FOM_free_R_set"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_overall_FOM_free_Rset"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.overall_fom_work_r_set":{"_item_description.description":["              Average figure of merit of phases of reflections included in\n               the refinement.\n\n               This value is derived from the likelihood function\n\n               FOM           = I_1(X)/I_0(X)\n\n               I_0, I_1      = zero- and first-order modified Bessel functions\n                               of the first kind\n               X             = sigma_A |E_o| |E_c|/SIGMA\n               E_o, E_c      = normalized observed and calculated structure\n                               factors\n               sigma_A       = <cos 2 pi s delta_x> SQRT(Sigma_P/Sigma_N)\n                               estimated using maximum likelihood\n               Sigma_P       = sum_{atoms in model} f^2\n               Sigma_N       = sum_{atoms in crystal} f^2\n               f             = form factor of atoms\n               delta_x       = expected error\n               SIGMA         = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2]\n               sigma_{E;exp} = uncertainties of normalized observed\n                               structure factors\n               epsilon       = multiplicity of diffracting plane\n\n               Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997).\n                    Acta Cryst. D53, 240-255."],"_item.name":["_refine.overall_FOM_work_R_set"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine.ebi_overall_FOM_work_Rset"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refine.solvent_model_details":{"_item_description.description":["              Special aspects of the solvent model used during refinement."],"_item.name":["_refine.solvent_model_details"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_refine.solvent_model_param_bsol":{"_item_description.description":["              The value of the BSOL solvent-model parameter describing\n               the average isotropic displacement parameter of disordered\n               solvent atoms.\n\n               This is one of the two parameters (the other is\n               _refine.solvent_model_param_ksol) in Tronrud's method of\n               modelling the contribution of bulk solvent to the\n               scattering. The standard scale factor is modified according\n               to the expression\n\n                   k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)]\n\n               where k0 and B0 are the scale factors for the protein.\n\n               Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268."],"_item.name":["_refine.solvent_model_param_bsol"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine.solvent_model_param_ksol":{"_item_description.description":["              The value of the KSOL solvent-model parameter describing\n               the ratio of the electron density in the bulk solvent to the\n               electron density in the molecular solute.\n\n               This is one of the two parameters (the other is\n               _refine.solvent_model_param_bsol) in Tronrud's method of\n               modelling the contribution of bulk solvent to the\n               scattering. The standard scale factor is modified according\n               to the expression\n\n                   k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)]\n\n               where k0 and B0 are the scale factors for the protein.\n\n               Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268."],"_item.name":["_refine.solvent_model_param_ksol"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"refine_analyze":{"_category.description":["              Data items in the REFINE_ANALYZE category record details\n               about the refined structure that are often used to analyze the\n               refinement and assess its quality. A given computer program\n               may or may not produce values corresponding to these data\n               names."],"_category.id":["refine_analyze"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_analyze.entry_id"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _refine_analyze.entry_id\n    _refine_analyze.Luzzati_coordinate_error_obs\n    _refine_analyze.Luzzati_d_res_low_obs\n        5HVP 0.056  2.51"]},"_refine_analyze.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_refine_analyze.entry_id"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["yes"]},"_refine_analyze.luzzati_coordinate_error_free":{"_item_description.description":["              The estimated coordinate error obtained from the plot of\n               the R value versus sin(theta)/lambda for the reflections\n               treated as a test set during refinement.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_coordinate_error_free"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_coordinate_error_obs":{"_item_description.description":["              The estimated coordinate error obtained from the plot of\n               the R value versus sin(theta)/lambda for reflections classified\n               as observed.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_coordinate_error_obs"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_d_res_low_free":{"_item_description.description":["              The value of the low-resolution cutoff used in constructing the\n               Luzzati plot for reflections treated as a test set during\n               refinement.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_d_res_low_free"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_d_res_low_obs":{"_item_description.description":["              The value of the low-resolution cutoff used in\n               constructing the Luzzati plot for reflections classified as\n               observed.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_d_res_low_obs"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_sigma_a_free":{"_item_description.description":["              The value of sigma~a~ used in constructing the Luzzati plot for\n               the reflections treated as a test set during refinement.\n               Details of the estimation of sigma~a~ can be specified\n               in _refine_analyze.Luzzati_sigma_a_free_details.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_sigma_a_free"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_sigma_a_free_details":{"_item_description.description":["              Details of the estimation of sigma~a~ for the reflections\n               treated as a test set during refinement.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_sigma_a_free_details"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_refine_analyze.luzzati_sigma_a_obs":{"_item_description.description":["              The value of sigma~a~ used in constructing the Luzzati plot for\n               reflections classified as observed. Details of the\n               estimation of sigma~a~ can be specified in\n               _refine_analyze.Luzzati_sigma_a_obs_details.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_sigma_a_obs"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.luzzati_sigma_a_obs_details":{"_item_description.description":["              Special aspects of the estimation of sigma~a~ for the\n               reflections classified as observed.\n\n               Ref:  Luzzati, V. (1952). Traitement statistique des erreurs\n               dans la determination des structures cristallines. Acta\n               Cryst. 5, 802-810."],"_item.name":["_refine_analyze.Luzzati_sigma_a_obs_details"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_refine_analyze.number_disordered_residues":{"_item_description.description":["              The number of discretely disordered residues in the refined\n               model."],"_item.name":["_refine_analyze.number_disordered_residues"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_analyze.occupancy_sum_hydrogen":{"_item_description.description":["              The sum of the occupancies of the hydrogen atoms in the refined\n               model."],"_item.name":["_refine_analyze.occupancy_sum_hydrogen"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_analyze.occupancy_sum_non_hydrogen":{"_item_description.description":["              The sum of the occupancies of the non-hydrogen atoms in the\n                refined model."],"_item.name":["_refine_analyze.occupancy_sum_non_hydrogen"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_analyze.rg_d_res_high":{"_item_description.description":["              The value of the high-resolution cutoff in angstroms\n               used in the calculation of the Hamilton generalized\n               R factor (RG) stored in _refine_analyze.RG_work and\n               _refine_analyze.RG_free.\n\n               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510."],"_item.name":["_refine_analyze.RG_d_res_high"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_analyze.ebi_RG_d_res_high"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.rg_d_res_low":{"_item_description.description":["              The value of the low-resolution cutoff in angstroms\n               used in the calculation of the Hamilton generalized\n               R factor (RG) stored in _refine_analyze.RG_work and\n               _refine_analyze.RG_free.\n\n               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510."],"_item.name":["_refine_analyze.RG_d_res_low"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_analyze.ebi_RG_d_res_low"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_analyze.rg_free":{"_item_description.description":["              The Hamilton generalized R factor for all reflections that\n               satisfy the resolution limits established by\n               _refine_analyze.RG_d_res_high and\n               _refine_analyze.RG_d_res_low for the free R set of\n               reflections that were excluded from the refinement.\n\n             sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j)\n RG = Sqrt( ----------------------------------------------------------------- )\n                          sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j\n\n               where\n\n               |Fobs|  = the observed structure-factor amplitudes\n               |Fcalc| = the calculated structure-factor amplitudes\n               G       = the scale factor which puts |Fcalc| on the\n                         same scale as |Fobs|\n               w_{i,j} = the weight for the combination of the reflections\n                         i and j.\n\n               sum_i and sum_j are taken over the specified reflections\n\n               When the covariance of the amplitudes of reflection i and\n               reflection j is zero (i.e. the reflections are independent)\n               w{i,i} can be redefined as  w_i and the nested sums collapsed\n               into one sum.\n\n                           sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2\n               RG = Sqrt( ----------------------------------- )\n                                  sum_i w_i |Fobs|_i^2\n\n               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510."],"_item.name":["_refine_analyze.RG_free"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_analyze.ebi_RG_free"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_analyze.rg_work":{"_item_description.description":["              The Hamilton generalized R factor for all reflections\n               that satisfy the resolution limits established by\n               _refine_analyze.RG_d_res_high and\n               _refine_analyze.RG_d_res_low  and for those\n               reflections included in the working set when a free R set\n               of reflections is omitted from the refinement.\n\n             sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j)\n RG = Sqrt( ----------------------------------------------------------------- )\n                          sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j\n\n               where\n\n               |Fobs|  = the observed structure-factor amplitudes\n               |Fcalc| = the calculated structure-factor amplitudes\n               G       = the scale factor which puts |Fcalc| on the\n                         same scale as |Fobs|\n               w_{i,j} = the weight for the combination of the reflections\n                         i and j.\n\n               sum_i and sum_j are taken over the specified reflections\n\n               When the covariance of the amplitudes of reflection i and\n               reflection j is zero (i.e. the reflections are independent)\n               w{i,i} can be redefined as w_i and the nested sums collapsed\n               into one sum.\n\n                           sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2\n               RG = Sqrt( ----------------------------------- )\n                                  sum_i w_i |Fobs|_i^2\n\n               Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510."],"_item.name":["_refine_analyze.RG_work"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_analyze.ebi_RG_work"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_analyze.rg_free_work_ratio":{"_item_description.description":["              The observed ratio of RGfree to RGwork. The expected RG ratio\n               is the value that should be achievable at the end of a structure\n               refinement when only random uncorrelated errors exist in the data\n               and the model provided that the observations are properly\n               weighted. When compared with the observed RG ratio it may\n               indicate that a structure has not reached convergence or a\n               model has been over-refined with no corresponding improvement\n               in the model.\n\n               In an unrestrained refinement, the ratio of RGfree to RGwork with\n               only random uncorrelated errors at convergence depends only\n               on the number of reflections and the number of parameters\n               according to\n\n                                 sqrt[(f + m) / (f - m) ]\n\n               where f = the number of included structure amplitudes and\n                         target distances, and\n                     m = the number of parameters being refined.\n\n               In the restrained case, RGfree is calculated from a random\n               selection of residuals including both structure amplitudes\n               and restraints.  When restraints are included in the refinement,\n               the RG ratio requires a term for the contribution to the\n               minimized residual at convergence, D~restr~, due to those\n               restraints:\n\n                        D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i]\n\n               where\n\n               r is the number of geometrical, displacement-parameter and\n                 other restraints\n               H is the (m,m) normal matrix given by A^t.W.A\n               W is the (n,n) symmetric weight matrix of the included\n                 observations\n               A is the least-squares design matrix of derivatives of\n                 order (n,m)\n               a_i is the ith row of A\n\n              Then the expected RGratio becomes\n\n                  sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ]\n\n              There is no data name for the expected value of RGfree/RGwork yet.\n\n               Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998).\n                    Acta Cryst. D54, 547-557.\n"],"_item.name":["_refine_analyze.RG_free_work_ratio"],"_item.category_id":["refine_analyze"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refine_analyze.ebi_RG_work_free_ratio"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"refine_b_iso":{"_category.description":["              Data items in the REFINE_B_ISO category record details about\n               the treatment of isotropic B factors (displacement parameters)\n               during refinement."],"_category.id":["refine_B_iso"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_B_iso.class"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _refine_B_iso.class\n    _refine_B_iso.treatment\n     'protein'    isotropic\n     'solvent'    isotropic\n     'inhibitor'  isotropic"]},"_refine_b_iso.class":{"_item_description.description":["              A class of atoms treated similarly for isotropic B-factor\n               (displacement-parameter) refinement."],"_item.name":["_refine_B_iso.class"],"_item.category_id":["refine_B_iso"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["all","protein","solvent","sugar-phosphate backbone"]},"_refine_b_iso.details":{"_item_description.description":["              A description of special aspects of the isotropic B-factor\n               (displacement-parameter) refinement for the class of atoms\n               described in _refine_B_iso.class."],"_item.name":["_refine_B_iso.details"],"_item.category_id":["refine_B_iso"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The temperature factors of atoms in the side\n                                  chain of Arg 92 were held fixed due to\n                                  unstable behavior in refinement."]},"_refine_b_iso.treatment":{"_item_description.description":["              The treatment of isotropic B-factor (displacement-parameter)\n               refinement for a class of atoms defined in _refine_B_iso.class."],"_item.name":["_refine_B_iso.treatment"],"_item.category_id":["refine_B_iso"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["fixed","isotropic","anisotropic"]},"_refine_b_iso.value":{"_item_description.description":["              The value of the isotropic B factor (displacement parameter)\n               assigned to a class of atoms defined in _refine_B_iso.class.\n               Meaningful only for atoms with fixed isotropic B factors."],"_item.name":["_refine_B_iso.value"],"_item.category_id":["refine_B_iso"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"refine_funct_minimized":{"_category.description":["              Data items in the REFINE_FUNCT_MINIMIZED category record\n               details about the individual terms of the function minimized\n               during refinement."],"_category.id":["refine_funct_minimized"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_funct_minimized.type"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on RESTRAIN refinement for the CCP4 test data set\n                toxd."],"_category_examples.case":["\n    loop_\n    _refine_funct_minimized.type\n    _refine_funct_minimized.number_terms\n    _refine_funct_minimized.residual\n    'sum(W*Delta(Amplitude)^2'               3009      1621.3\n    'sum(W*Delta(Plane+Rigid)^2'               85       56.68\n    'sum(W*Delta(Distance)^2'                1219      163.59\n    'sum(W*Delta(U-tempfactors)^2'           1192      69.338"]},"_refine_funct_minimized.number_terms":{"_item_description.description":["              The number of observations in this term.  For example, if the\n               term is a residual of the X-ray intensities, this item would\n               contain the number of reflections used in the refinement."],"_item.name":["_refine_funct_minimized.number_terms"],"_item.category_id":["refine_funct_minimized"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refine_funct_minimized.NumTerms"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_funct_minimized.residual":{"_item_description.description":["              The residual for this term of the function that was minimized\n              during the refinement."],"_item.name":["_refine_funct_minimized.residual"],"_item.category_id":["refine_funct_minimized"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refine_funct_minimized.Residual"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_funct_minimized.type":{"_item_description.description":["              The type of the function being minimized."],"_item.name":["_refine_funct_minimized.type"],"_item.category_id":["refine_funct_minimized"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_ebi_refine_funct_minimized.type"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["line"]},"_refine_funct_minimized.weight":{"_item_description.description":["              The weight applied to this term of the function that was\n               minimized during the refinement."],"_item.name":["_refine_funct_minimized.weight"],"_item.category_id":["refine_funct_minimized"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refine_funct_minimized.weight"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"refine_hist":{"_category.description":["              Data items in the REFINE_HIST category record details about the\n               steps during the refinement of the structure.\n               These data items are not meant to be as thorough a description\n               of the refinement as is provided for the final model in other\n               categories; rather, these data items provide a mechanism for\n               sketching out the progress of the refinement, supported by a\n               small set of representative statistics."],"_category.id":["refine_hist"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_hist.cycle_id"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide [(POG)4 EKG (POG)5]3."],"_category_examples.case":["\n    _refine_hist.cycle_id                C134\n    _refine_hist.d_res_high              1.85\n    _refine_hist.d_res_low               20.0\n    _refine_hist.number_atoms_solvent     217\n    _refine_hist.number_atoms_total       808\n    _refine_hist.number_reflns_all       6174\n    _refine_hist.number_reflns_obs       4886\n    _refine_hist.number_reflns_R_free     476\n    _refine_hist.number_reflns_R_work    4410\n    _refine_hist.R_factor_all            .265\n    _refine_hist.R_factor_obs            .195\n    _refine_hist.R_factor_R_free         .274\n    _refine_hist.R_factor_R_work         .160\n    _refine_hist.details\n    ; Add majority of solvent molecules. B factors refined by\n      group. Continued to remove misplaced water molecules.\n    ;"]},"_refine_hist.cycle_id":{"_item_description.description":["              The value of _refine_hist.cycle_id must uniquely identify a\n               record in the REFINE_HIST list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_refine_hist.cycle_id"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_refine_hist.details":{"_item_description.description":["              A description of special aspects of this cycle of the refinement\n               process."],"_item.name":["_refine_hist.details"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Residues 13-17 fit and added to model;\n                                  substantial rebuilding of loop containing\n                                  residues 43-48; addition of first atoms to\n                                  solvent model; ten cycles of Prolsq\n                                  refinement."]},"_refine_hist.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data for this cycle of refinement. This is called\n               the highest resolution."],"_item.name":["_refine_hist.d_res_high"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_hist.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data for this cycle of refinement. This is\n               called the lowest resolution."],"_item.name":["_refine_hist.d_res_low"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_hist.number_atoms_solvent":{"_item_description.description":["              The number of solvent atoms that were included in the model at\n               this cycle of the refinement."],"_item.name":["_refine_hist.number_atoms_solvent"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.number_atoms_total":{"_item_description.description":["              The total number of atoms that were included in the model at\n               this cycle of the refinement."],"_item.name":["_refine_hist.number_atoms_total"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.number_reflns_all":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low."],"_item.name":["_refine_hist.number_reflns_all"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.number_reflns_obs":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation criterion\n               established by _reflns.observed_criterion."],"_item.name":["_refine_hist.number_reflns_obs"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.number_reflns_r_free":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the test reflections (i.e. were excluded from the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor. Details of how reflections were assigned to the\n               working and test sets are given in _reflns.R_free_details."],"_item.name":["_refine_hist.number_reflns_R_free"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.number_reflns_r_work":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the working reflections (i.e. were included in the\n               refinement) when the refinement included the calculation\n               of a 'free' R factor. Details of how reflections were\n               assigned to the working and test sets are given in\n               _reflns.R_free_details."],"_item.name":["_refine_hist.number_reflns_R_work"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_hist.r_factor_all":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_hist.R_factor_all"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_hist.r_factor_obs":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation criterion\n               established by _reflns.observed_criterion.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_hist.R_factor_obs"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_hist.r_factor_r_free":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the test reflections (i.e. were excluded from the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor. Details of how reflections were assigned to the\n               working and test sets are given in _reflns.R_free_details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_hist.R_factor_R_free"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_hist.r_factor_r_work":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_hist.d_res_high and\n               _refine_hist.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the working reflections (i.e. were included in the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor. Details of how reflections were assigned to the\n               working and test sets are given in _reflns.R_free_details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_hist.R_factor_R_work"],"_item.category_id":["refine_hist"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"refine_ls_restr":{"_category.description":["              Data items in the REFINE_LS_RESTR category record details about\n               the restraints applied to various classes of parameters during\n               the least-squares refinement."],"_category.id":["refine_ls_restr"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_ls_restr.type"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _refine_ls_restr.type\n    _refine_ls_restr.dev_ideal_target\n    _refine_ls_restr.dev_ideal\n    _refine_ls_restr.number\n    _refine_ls_restr.criterion\n    _refine_ls_restr.rejects\n     'bond_d'           0.020  0.018  1654  '> 2\\s'  22\n     'angle_d'          0.030  0.038  2246  '> 2\\s'  139\n     'planar_d'         0.040  0.043  498   '> 2\\s'  21\n     'planar'           0.020  0.015  270   '> 2\\s'  1\n     'chiral'           0.150  0.177  278   '> 2\\s'  2\n     'singtor_nbd'      0.500  0.216  582   '> 2\\s'  0\n     'multtor_nbd'      0.500  0.207  419   '> 2\\s'  0\n     'xyhbond_nbd'      0.500  0.245  149   '> 2\\s'  0\n     'planar_tor'       3.0    2.6    203   '> 2\\s'  9\n     'staggered_tor'    15.0   17.4   298   '> 2\\s'  31\n     'orthonormal_tor'  20.0   18.1   12    '> 2\\s'  1"]},"_refine_ls_restr.criterion":{"_item_description.description":["              A criterion used to define a parameter value that deviates\n               significantly from its ideal value in the model obtained by\n               restrained least-squares refinement."],"_item.name":["_refine_ls_restr.criterion"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["> 3\\s"]},"_refine_ls_restr.dev_ideal":{"_item_description.description":["              For the given parameter type, the root-mean-square deviation\n               between the ideal values used as restraints in the least-squares\n               refinement and the values obtained by refinement. For instance,\n               bond distances may deviate by 0.018 \\%A (r.m.s.) from ideal\n               values in the current model."],"_item.name":["_refine_ls_restr.dev_ideal"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_ls_restr.dev_ideal_target":{"_item_description.description":["              For the given parameter type, the target root-mean-square\n               deviation between the ideal values used as restraints in the\n               least-squares refinement and the values obtained by refinement."],"_item.name":["_refine_ls_restr.dev_ideal_target"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refine_ls_restr.number":{"_item_description.description":["              The number of parameters of this type subjected to restraint in\n               least-squares refinement."],"_item.name":["_refine_ls_restr.number"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_restr.rejects":{"_item_description.description":["              The number of parameters of this type that deviate from ideal\n               values by more than the amount defined in\n               _refine_ls_restr.criterion in the model obtained by restrained\n               least-squares refinement."],"_item.name":["_refine_ls_restr.rejects"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_restr.type":{"_item_description.description":["              The type of the parameter being restrained.\n               Explicit sets of data values are provided for the programs\n               PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with\n               RESTRAIN_). As computer programs change, these data values\n               are given as examples, not as an enumeration list. Computer\n               programs that convert a data block to a refinement table will\n               expect the exact form of the data values given here to be used."],"_item.name":["_refine_ls_restr.type","_refine_ls_restr_type.type"],"_item.category_id":["refine_ls_restr","refine_ls_restr_type"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_refine_ls_restr_type.type"],"_item_linked.parent_name":["_refine_ls_restr.type"],"_item_type.code":["line"],"_item_examples.case":["p_bond_d","p_angle_d","p_planar_d","p_xhbond_d","p_xhangle_d","p_hydrog_d","p_special_d","p_planar","p_chiral","p_singtor_nbd","p_multtor_nbd","p_xyhbond_nbd","p_xhyhbond_nbd","p_special_tor","p_planar_tor","p_staggered_tor","p_orthonormal_tor","p_mcbond_it","p_mcangle_it","p_scbond_it","p_scangle_it","p_xhbond_it","p_xhangle_it","p_special_it","RESTRAIN_Distances < 2.12","RESTRAIN_Distances 2.12 < D < 2.625","RESTRAIN_Distances > 2.625","RESTRAIN_Peptide Planes","RESTRAIN_Ring and other planes","RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4","RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6","RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0","RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2","RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4","RESTRAIN_rms diffs for Uiso atoms at dist >2.4"],"_item_examples.detail":["bond distance","bond angle expressed as a distance","planar 1,4 distance","X-H bond distance","X-H bond angle expressed as a distance","hydrogen distance","special distance","planes","chiral centres","single-torsion non-bonded contact","multiple-torsion non-bonded contact","possible (X...Y) hydrogen bond","possible (X-H...Y) hydrogen bond","special torsion angle","planar torsion angle","staggered torsion angle","orthonormal torsion angle","main-chain bond isotropic displacement parameter","main-chain angle isotropic displacement parameter","side-chain bond isotropic displacement parameter","side-chain angle isotropic displacement parameter","X-H bond isotropic displacement parameter","X-H angle isotropic displacement parameter","special isotropic displacement parameter","  The root-mean-square deviation\n   of the difference between the values calculated from the structures\n   used to compile the restraints dictionary parameters and the dictionary\n   values themselves in the distance range less than 2.12 Angstroms.","  The root-mean-square deviation\n   of the difference between the values calculated from the structures\n   used to compile the restraints dictionary parameters and the dictionary\n   values themselves in the distance range 2.12 - 2.625 Angstroms.","  The root-mean-square deviation\n   of the difference between the values calculated from the structures\n   used to compile the restraints dictionary parameters and the dictionary\n   values themselves in the distance range greater than 2.625 Angstroms.","  The root-mean-square deviation\n   of the difference between the values calculated from the structures\n   used to compile the restraints dictionary parameters and the dictionary\n   values themselves for peptide planes.","  The root-mean-square deviation\n   of the difference between the values calculated from the structures\n   used to compile the restraints dictionary parameters and the dictionary\n   values themselves for rings and planes other than peptide planes.",false,false,false,false,false,false]},"_refine_ls_restr.weight":{"_item_description.description":["              The weighting value applied to this type of restraint in\n               the least-squares refinement."],"_item.name":["_refine_ls_restr.weight"],"_item.category_id":["refine_ls_restr"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"refine_ls_restr_ncs":{"_category.description":["              Data items in the REFINE_LS_RESTR_NCS category record details\n               about the restraints applied to atom positions in domains\n               related by noncrystallographic symmetry during least-squares\n               refinement, and also about the deviation of the restrained\n               atomic parameters at the end of the refinement.  It is\n               expected that these values will only be reported once for each\n               set of restrained domains."],"_category.id":["refine_ls_restr_ncs"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_ls_restr_ncs.dom_id"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide, HYP-."],"_category_examples.case":["\n    _refine_ls_restr_ncs.dom_id              d2\n    _refine_ls_restr_ncs.weight_position     300.0\n    _refine_ls_restr_ncs.weight_B_iso        2.0\n    _refine_ls_restr_ncs.rms_dev_position    0.09\n    _refine_ls_restr_ncs.rms_dev_B_iso       0.16\n    _refine_ls_restr_ncs.ncs_model_details\n    ;\n     NCS restraint for pseudo-twofold symmetry between domains\n     d1 and d2.  Position weight coefficient given in\n     Kcal/(mol \\%A^2^) and isotropic B weight coefficient given\n     in \\%A^2^.\n    ;"]},"_refine_ls_restr_ncs.dom_id":{"_item_description.description":["              This data item is a pointer to _struct_ncs_dom.id in the\n               STRUCT_NCS_DOM category."],"_item.name":["_refine_ls_restr_ncs.dom_id"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_refine_ls_restr_ncs.ncs_model_details":{"_item_description.description":["              Special aspects of the manner in which noncrystallographic\n               restraints were applied to atomic parameters in the domain\n               specified by _refine_ls_restr_ncs.dom_id and equivalent\n               atomic parameters in the domains against which it was restrained."],"_item.name":["_refine_ls_restr_ncs.ncs_model_details"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_refine_ls_restr_ncs.rms_dev_b_iso":{"_item_description.description":["              The root-mean-square deviation in equivalent isotropic\n               displacement parameters in the domain specified by\n               _refine_ls_restr_ncs.dom_id\n               and in the domains against which it was restrained."],"_item.name":["_refine_ls_restr_ncs.rms_dev_B_iso"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_refine_ls_restr_ncs.rms_dev_position":{"_item_description.description":["              The root-mean-square deviation in equivalent atom positions in\n               the domain specified by _refine_ls_restr_ncs.dom_id and in the\n               domains against which it was restrained."],"_item.name":["_refine_ls_restr_ncs.rms_dev_position"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_ls_restr_ncs.weight_b_iso":{"_item_description.description":["              The value of the weighting coefficient used in\n               noncrystallographic symmetry restraint of isotropic displacement\n               parameters in  the domain specified by\n               _refine_ls_restr_ncs.dom_id to equivalent isotropic\n               displacement parameters in the domains against\n               which it was restrained."],"_item.name":["_refine_ls_restr_ncs.weight_B_iso"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_ls_restr_ncs.weight_position":{"_item_description.description":["              The value of the weighting coefficient used in\n               noncrystallographic symmetry restraint of atom positions in the\n               domain specified by _refine_ls_restr_ncs.dom_id to equivalent\n               atom positions in the domains against which it was restrained."],"_item.name":["_refine_ls_restr_ncs.weight_position"],"_item.category_id":["refine_ls_restr_ncs"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"refine_ls_restr_type":{"_category.description":["              Data items in the REFINE_LS_RESTR_TYPE category record details\n               about the restraint types used in the least-squares refinement."],"_category.id":["refine_ls_restr_type"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_ls_restr_type.type"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on RESTRAIN refinement for the CCP4 test data set\n                toxd."],"_category_examples.case":["\nloop_\n_refine_ls_restr.type\n_refine_ls_restr.number\n_refine_ls_restr.dev_ideal\n_refine_ls_restr.dev_ideal_target\n 'RESTRAIN_Distances < 2.12'              509     0.005 0.022\n 'RESTRAIN_Distances 2.12 < D < 2.625'    671     0.016 0.037\n 'RESTRAIN_Distances > 2.625'             39      0.034 0.043\n 'RESTRAIN_Peptide Planes'                59      0.002 0.010\n 'RESTRAIN_Ring and other planes'         26      0.014 0.010\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'\n                                             212     0.106     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'\n                                             288     0.101     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'\n                                             6       0.077     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'\n                                             10      0.114     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'\n                                             215     0.119     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'\n                                             461     0.106     .\n\nloop_\n_refine_ls_restr_type.type\n_refine_ls_restr_type.distance_cutoff_low\n_refine_ls_restr_type.distance_cutoff_high\n 'RESTRAIN_Distances < 2.12'                    .     2.12\n 'RESTRAIN_Distances 2.12 < D < 2.625'          2.12  2.625\n 'RESTRAIN_Distances > 2.625'                   2.625 .\n 'RESTRAIN_Peptide Planes'                      .     .\n 'RESTRAIN_Ring and other planes'               .     .\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4'\n                                                   1.2   1.4\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6'\n                                                   1.4   1.6\n 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0'\n                                                   1.8   2.0\n 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2'\n                                                   2.0   2.2\n 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4'\n                                                   2.2   2.4\n 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4'\n                                                   2.4   ."]},"_refine_ls_restr_type.distance_cutoff_high":{"_item_description.description":["              The upper limit in angstroms of the distance range applied to\n               the current restraint type."],"_item.name":["_refine_ls_restr_type.distance_cutoff_high"],"_item.category_id":["refine_ls_restr_type"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_ls_restr_type.distance_cutoff_low":{"_item_description.description":["              The lower limit in angstroms of the distance range applied to\n               the current restraint type."],"_item.name":["_refine_ls_restr_type.distance_cutoff_low"],"_item.category_id":["refine_ls_restr_type"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_ls_restr_type.type":{"_item_description.description":["              This data item is a pointer to _refine_ls_restr.type in the\n               REFINE_LS_RESTR category."],"_item.name":["_refine_ls_restr_type.type"],"_item.category_id":["refine_ls_restr_type"],"_item.mandatory_code":["yes"],"_item_type.code":["line"]},"refine_ls_shell":{"_category.description":["              Data items in the REFINE_LS_SHELL category record details about\n               the results of the least-squares refinement broken down into\n               shells of resolution."],"_category.id":["refine_ls_shell"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_ls_shell.d_res_low","_refine_ls_shell.d_res_high"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _refine_ls_shell.d_res_low\n    _refine_ls_shell.d_res_high\n    _refine_ls_shell.number_reflns_obs\n    _refine_ls_shell.R_factor_obs\n      8.00   4.51   1226   0.196\n      4.51   3.48   1679   0.146\n      3.48   2.94   2014   0.160\n      2.94   2.59   2147   0.182\n      2.59   2.34   2127   0.193\n      2.34   2.15   2061   0.203\n      2.15   2.00   1647   0.188"]},"_refine_ls_shell.d_res_high":{"_item_description.description":["              The lowest value for the interplanar spacings for the\n               reflection data in this shell. This is called\n               the highest resolution."],"_item.name":["_refine_ls_shell.d_res_high"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_ls_shell.d_res_low":{"_item_description.description":["              The highest value for the interplanar spacings for the\n               reflection data in this shell. This is called the lowest\n               resolution."],"_item.name":["_refine_ls_shell.d_res_low"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["yes"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refine_ls_shell.number_reflns_all":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low."],"_item.name":["_refine_ls_shell.number_reflns_all"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_shell.number_reflns_obs":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation criterion\n               established by _reflns.observed_criterion."],"_item.name":["_refine_ls_shell.number_reflns_obs"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_shell.number_reflns_r_free":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the test reflections (i.e. were excluded from the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor. Details of how reflections were assigned to the\n               working and test sets are given in _reflns.R_free_details."],"_item.name":["_refine_ls_shell.number_reflns_R_free"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_shell.number_reflns_r_work":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the working reflections (i.e. were included in the\n               refinement) when the refinement included the calculation of\n               a 'free' R factor. Details of how reflections were assigned\n               to the working and test sets are given in _reflns.R_free_details."],"_item.name":["_refine_ls_shell.number_reflns_R_work"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_refine_ls_shell.percent_reflns_obs":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation criterion\n               established by _reflns.observed_criterion, expressed as a\n               percentage of the number of geometrically observable\n               reflections that satisfy the resolution limits."],"_item.name":["_refine_ls_shell.percent_reflns_obs"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_ls_shell.percent_reflns_r_free":{"_item_description.description":["              The number of reflections that satisfy the resolution limits\n               established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the test reflections (i.e. were excluded from the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor, expressed as a percentage of the number of\n               geometrically observable reflections that satisfy the\n               reflection limits."],"_item.name":["_refine_ls_shell.percent_reflns_R_free"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_ls_shell.r_factor_all":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.R_factor_all"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.wR_factor_all"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.r_factor_obs":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation criterion\n               established by _reflns.observed_criterion.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.R_factor_obs"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.wR_factor_obs"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.r_factor_r_free":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were\n               used as the test reflections (i.e. were excluded from the\n               refinement) when the refinement included the calculation\n               of a 'free' R factor. Details of how reflections were assigned\n               to the working and test sets are given in _reflns.R_free_details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.R_factor_R_free"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.wR_factor_R_free","_refine_ls_shell.R_factor_R_free_error"],"_item_related.function_code":["alternate","associated_error"],"_item_type.code":["float"]},"_refine_ls_shell.r_factor_r_free_error":{"_item_description.description":["              The estimated error in _refine_ls_shell.R_factor_R_free.\n               The method used to estimate the error is described in the\n               item _refine.ls_R_factor_R_free_error_details."],"_item.name":["_refine_ls_shell.R_factor_R_free_error"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refine_ls_shell.R_factor_R_free"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"]},"_refine_ls_shell.r_factor_r_work":{"_item_description.description":["              Residual factor R for reflections that satisfy the resolution\n               limits established by _refine_ls_shell.d_res_high and\n               _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the working reflections (i.e. were included in the\n               refinement) when the refinement included the calculation of\n               a 'free' R factor. Details of how reflections were assigned\n               to the working and test sets are given in _reflns.R_free_details.\n\n                   sum|F~obs~ - F~calc~|\n               R = ---------------------\n                        sum|F~obs~|\n\n               F~obs~  = the observed structure-factor amplitudes\n               F~calc~ = the calculated structure-factor amplitudes\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.R_factor_R_work"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.wR_factor_R_work"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.redundancy_reflns_all":{"_item_description.description":["              The ratio of the total number of observations of the reflections\n               that satisfy the resolution limits established by\n               _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low\n               to the number of crystallographically unique reflections that\n               satisfy the same limits."],"_item.name":["_refine_ls_shell.redundancy_reflns_all"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_ls_shell.redundancy_reflns_obs":{"_item_description.description":["              The ratio of the total number of observations of the\n               reflections that satisfy the resolution limits established by\n               _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and\n               the observation criterion established by\n               _reflns.observed_criterion to the number of crystallographically\n               unique reflections that satisfy the same limits."],"_item.name":["_refine_ls_shell.redundancy_reflns_obs"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_refine_ls_shell.wr_factor_all":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine_ls_shell.d_res_high\n               and _refine_ls_shell.d_res_low.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.wR_factor_all"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.R_factor_all"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.wr_factor_obs":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine_ls_shell.d_res_high\n               and _refine_ls_shell.d_res_low and the observation criterion\n               established by _reflns.observed_criterion.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.wR_factor_obs"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.R_factor_obs"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.wr_factor_r_free":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine_ls_shell.d_res_high\n               and _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the test reflections (i.e. were excluded from the refinement)\n               when the refinement included the calculation of a 'free'\n               R factor. Details of how reflections were assigned to the\n               working and test sets are given in _reflns.R_free_details.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.wR_factor_R_free"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.R_factor_R_free"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"_refine_ls_shell.wr_factor_r_work":{"_item_description.description":["              Weighted residual factor wR for reflections that satisfy the\n               resolution limits established by _refine_ls_shell.d_res_high\n               and _refine_ls_shell.d_res_low and the observation limit\n               established by _reflns.observed_criterion, and that were used\n               as the working reflections (i.e. were included in the\n               refinement) when the refinement included the calculation of\n               a 'free' R factor. Details of how reflections were assigned\n               to the working and test sets are given in _reflns.R_free_details.\n\n                    ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^\n               wR = ( ---------------------------- )\n                    (        sum|w Y~obs~^2^|      )\n\n               Y~obs~  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y~calc~ = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               sum is taken over the specified reflections"],"_item.name":["_refine_ls_shell.wR_factor_R_work"],"_item.category_id":["refine_ls_shell"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_related.related_name":["_refine_ls_shell.R_factor_R_work"],"_item_related.function_code":["alternate"],"_item_type.code":["float"]},"refine_occupancy":{"_category.description":["              Data items in the REFINE_OCCUPANCY category record details\n               about the treatment of atom occupancies during refinement."],"_category.id":["refine_occupancy"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_occupancy.class"],"_category_group.id":["inclusive_group","refine_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _refine_occupancy.class\n    _refine_occupancy.treatment\n    _refine_occupancy.value\n    _refine_occupancy.details\n     'protein'                  fix  1.00  .\n     'solvent'                  fix  1.00  .\n     'inhibitor orientation 1'  fix  0.65  .\n     'inhibitor orientation 2'  fix  0.35\n    ; The inhibitor binds to the enzyme in two alternative\n      conformations. The occupancy of each conformation was\n      adjusted so as to result in approximately equal mean\n      thermal factors for the atoms in each conformation.\n    ;"]},"_refine_occupancy.class":{"_item_description.description":["              The class of atoms treated similarly for occupancy refinement."],"_item.name":["_refine_occupancy.class"],"_item.category_id":["refine_occupancy"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["all","protein","solvent","sugar-phosphate backbone"]},"_refine_occupancy.details":{"_item_description.description":["              A description of special aspects of the occupancy refinement for\n               a class of atoms described in _refine_occupancy.class."],"_item.name":["_refine_occupancy.details"],"_item.category_id":["refine_occupancy"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The inhibitor binds to the enzyme in two\n                                  alternative conformations. The occupancy of\n                                  each conformation was adjusted so as to result\n                                  in approximately equal mean thermal factors\n                                  for the atoms in each conformation."]},"_refine_occupancy.treatment":{"_item_description.description":["              The treatment of occupancies for a class of atoms\n               described in _refine_occupancy.class."],"_item.name":["_refine_occupancy.treatment"],"_item.category_id":["refine_occupancy"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["fix","ref"],"_item_enumeration.detail":["fixed","refined"]},"_refine_occupancy.value":{"_item_description.description":["              The value of occupancy assigned to a class of atoms defined in\n               _refine_occupancy.class. Meaningful only for atoms with fixed\n               occupancy."],"_item.name":["_refine_occupancy.value"],"_item.category_id":["refine_occupancy"],"_item.mandatory_code":["no"],"_item_range.maximum":["1.0","1.0","0.0"],"_item_range.minimum":["1.0","0.0","0.0"],"_item_type.code":["float"],"_item_examples.case":["1.0","0.41"]},"refln":{"_category.description":["              Data items in the REFLN category record details about the\n               reflection data used to determine the ATOM_SITE data items.\n\n               The REFLN data items refer to individual reflections and must\n               be included in looped lists.\n\n               The REFLNS data items specify the parameters that apply to all\n               reflections. The REFLNS data items are not looped."],"_category.id":["refln"],"_category.mandatory_code":["no"],"_category_key.name":["_refln.index_h","_refln.index_k","_refln.index_l"],"_category_group.id":["inclusive_group","refln_group"],"_category_examples.detail":["\n    Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov\n                [Acta Cryst. (1993), C49, 1352-1354]."],"_category_examples.case":["\n    loop_\n    _refln.index_h\n    _refln.index_k\n    _refln.index_l\n    _refln.F_squared_calc\n    _refln.F_squared_meas\n    _refln.F_squared_sigma\n    _refln.status\n       2   0   0       85.57       58.90      1.45 o\n       3   0   0    15718.18    15631.06     30.40 o\n       4   0   0    55613.11    49840.09     61.86 o\n       5   0   0      246.85      241.86     10.02 o\n       6   0   0       82.16       69.97      1.93 o\n       7   0   0     1133.62      947.79     11.78 o\n       8   0   0     2558.04     2453.33     20.44 o\n       9   0   0      283.88      393.66      7.79 o\n      10   0   0      283.70      171.98      4.26 o"]},"_refln.a_calc":{"_item_description.description":["              The calculated value of structure-factor component A in\n               electrons.\n\n               A = |F|cos(phase)"],"_item.name":["_refln.A_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_A_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.A_calc_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.a_calc_au":{"_item_description.description":["              The calculated value of structure-factor component A in\n               arbitrary units.\n\n               A = |F|cos(phase)"],"_item.name":["_refln.A_calc_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.A_calc"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.a_meas":{"_item_description.description":["              The measured value of structure-factor component A in electrons.\n\n               A = |F|cos(phase)"],"_item.name":["_refln.A_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_A_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.A_meas_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.a_meas_au":{"_item_description.description":["              The measured value of structure-factor component A in\n               arbitrary units.\n\n               A = |F|cos(phase)"],"_item.name":["_refln.A_meas_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.A_meas"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.b_calc":{"_item_description.description":["              The calculated value of structure-factor component B in\n               electrons.\n\n               B = |F|sin(phase)"],"_item.name":["_refln.B_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_B_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.B_calc_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.b_calc_au":{"_item_description.description":["              The calculated value of structure-factor component B in\n               arbitrary units.\n\n               B = |F|sin(phase)"],"_item.name":["_refln.B_calc_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.B_calc"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.b_meas":{"_item_description.description":["              The measured value of structure-factor component B in electrons.\n\n               B = |F|sin(phase)"],"_item.name":["_refln.B_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_B_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.B_meas_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.b_meas_au":{"_item_description.description":["              The measured value of structure-factor component B in\n               arbitrary units.\n\n               B = |F|sin(phase)"],"_item.name":["_refln.B_meas_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.B_meas"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.crystal_id":{"_item_description.description":["              This data item is a pointer to _exptl_crystal.id in the\n               EXPTL_CRYSTAL category."],"_item.name":["_refln.crystal_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_crystal_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_refln.f_calc":{"_item_description.description":["              The calculated value of the structure factor in electrons."],"_item.name":["_refln.F_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.F_calc_au"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.f_calc_au":{"_item_description.description":["              The calculated value of the structure factor in arbitrary\n               units."],"_item.name":["_refln.F_calc_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.F_calc"],"_item_related.function_code":["conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.f_meas":{"_item_description.description":["              The measured value of the structure factor in electrons."],"_item.name":["_refln.F_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.F_meas_sigma","_refln.F_meas_au"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["electrons"]},"_refln.f_meas_au":{"_item_description.description":["              The measured value of the structure factor in arbitrary units."],"_item.name":["_refln.F_meas_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.F_meas_sigma_au","_refln.F_meas"],"_item_related.function_code":["associated_esd","conversion_arbitrary"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["arbitrary"]},"_refln.f_meas_sigma":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               _refln.F_meas in electrons."],"_item.name":["_refln.F_meas_sigma"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_sigma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_refln.F_meas","_refln.F_meas_sigma_au"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["electrons"]},"_refln.f_meas_sigma_au":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               _refln.F_meas_au in arbitrary units."],"_item.name":["_refln.F_meas_sigma_au"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_related.related_name":["_refln.F_meas_au","_refln.F_meas_sigma"],"_item_related.function_code":["associated_value","conversion_arbitrary"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"_refln.f_squared_calc":{"_item_description.description":["              The calculated value of the squared structure factor in\n               electrons squared."],"_item.name":["_refln.F_squared_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_squared_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["electrons_squared"]},"_refln.f_squared_meas":{"_item_description.description":["              The measured value of the squared structure factor in electrons\n               squared."],"_item.name":["_refln.F_squared_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_squared_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["electrons_squared"]},"_refln.f_squared_sigma":{"_item_description.description":["              The standard uncertainty (derived from measurement) of the\n               squared structure factor in electrons squared."],"_item.name":["_refln.F_squared_sigma"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_F_squared_sigma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["electrons_squared"]},"_refln.fom":{"_item_description.description":["              The figure of merit m for this reflection.\n\n                   int P~alpha~ exp(i*alpha) dalpha\n               m = --------------------------------\n                         int P~alpha~ dalpha\n\n               P~a~ = the probability that the phase angle a is correct\n\n               int is taken over the range alpha = 0 to 2 pi."],"_item.name":["_refln.fom"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_refln.index_h":{"_item_description.description":["              Miller index h of the reflection. The values of the Miller\n               indices in the REFLN category must correspond to the cell\n               defined by cell lengths and cell angles in the CELL category."],"_item.name":["_refln.index_h"],"_item.category_id":["refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_index_h"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_refln.index_k","_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln.index_k":{"_item_description.description":["              Miller index k of the reflection. The values of the Miller\n               indices in the REFLN category must correspond to the cell\n               defined by cell lengths and cell angles in the CELL category."],"_item.name":["_refln.index_k"],"_item.category_id":["refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_index_k"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_refln.index_h","_refln.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln.index_l":{"_item_description.description":["              Miller index l of the reflection. The values of the Miller\n               indices in the REFLN category must correspond to the cell\n               defined by cell lengths and cell angles in the CELL category."],"_item.name":["_refln.index_l"],"_item.category_id":["refln"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_index_l"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_dependent.dependent_name":["_refln.index_h","_refln.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln.intensity_calc":{"_item_description.description":["              The calculated value of the intensity in the same units as\n               _refln.intensity_meas."],"_item.name":["_refln.intensity_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_intensity_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_refln.intensity_meas":{"_item_description.description":["              The measured value of the intensity."],"_item.name":["_refln.intensity_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_intensity_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_refln.intensity_sigma":{"_item_description.description":["              The standard uncertainty (derived from measurement) of the\n               intensity in the same units as _refln.intensity_meas."],"_item.name":["_refln.intensity_sigma"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_intensity_sigma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_refln.status":{"_item_description.description":["              Classification of a reflection so as to indicate its status with\n               respect to inclusion in the refinement and the calculation of\n               R factors."],"_item.name":["_refln.status"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_observed_status"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["o","<","-","x","h","l","f"],"_item_enumeration.detail":["                                     satisfies _refine.ls_d_res_high,\n                                      satisfies _refine.ls_d_res_low,\n                                      observed by _reflns.observed_criterion,\n                                      not flagged as systematically absent,\n                                      not flagged as unreliable","                                     satisfies _refine.ls_d_res_high,\n                                      satisfies _refine.ls_d_res_low,\n                                      unobserved by _reflns.observed_criterion,\n                                      not flagged as systematically absent,\n                                      not flagged as unreliable","systematically absent reflection","unreliable measurement -- not used","does not satisfy _refine.ls_d_res_high","does not satisfy _refine.ls_d_res_low","                                     satisfies _refine.ls_d_res_high,\n                                      satisfies _refine.ls_d_res_low,\n                                      observed by _reflns.observed_criterion,\n                                      not flagged as systematically absent,\n                                      not flagged as unreliable,\n                                      excluded from refinement so as to be\n                                      included in the calculation of a 'free' R\n                                      factor"]},"_refln.phase_calc":{"_item_description.description":["              The calculated structure-factor phase in degrees."],"_item.name":["_refln.phase_calc"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_phase_calc"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_refln.phase_meas":{"_item_description.description":["              The measured structure-factor phase in degrees."],"_item.name":["_refln.phase_meas"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_phase_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_refln.refinement_status":{"_item_description.description":["              Status of a reflection in the structure-refinement process."],"_item.name":["_refln.refinement_status"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_refinement_status"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_default.value":["incl"],"_item_type.code":["ucode"],"_item_enumeration.value":["incl","excl","extn"],"_item_enumeration.detail":["included in ls process","excluded from ls process","excluded due to extinction"]},"_refln.scale_group_code":{"_item_description.description":["              This data item is a pointer to _reflns_scale.group_code in the\n               REFLNS_SCALE category."],"_item.name":["_refln.scale_group_code"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_scale_group_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"_refln.sint_over_lambda":{"_item_description.description":["              The (sin theta)/lambda value in reciprocal angstroms for this\n               reflection."],"_item.name":["_refln.sint_over_lambda"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_sint/lambda"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["reciprocal_angstroms"]},"_refln.symmetry_epsilon":{"_item_description.description":["              The symmetry reinforcement factor corresponding to the number of\n               times the reflection indices are generated identically from the\n               space-group symmetry operations."],"_item.name":["_refln.symmetry_epsilon"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_symmetry_epsilon"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["48","48","1"],"_item_range.minimum":["48","1","1"],"_item_type.code":["int"]},"_refln.symmetry_multiplicity":{"_item_description.description":["              The number of symmetry-equivalent reflections. The equivalent\n               reflections have the same structure-factor magnitudes because\n               of the space-group symmetry and the Friedel relationship."],"_item.name":["_refln.symmetry_multiplicity"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_symmetry_multiplicity"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":["48","48","1"],"_item_range.minimum":["48","1","1"],"_item_type.code":["int"]},"_refln.wavelength":{"_item_description.description":["              The mean wavelength in angstroms of radiation used to measure\n               this reflection. This is an important parameter for data\n               collected using energy-dispersive detectors or the Laue\n               method."],"_item.name":["_refln.wavelength"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_refln_wavelength"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_refln.wavelength_id":{"_item_description.description":["              This data item is a pointer to _diffrn_radiation.wavelength_id in\n               the DIFFRN_RADIATION category."],"_item.name":["_refln.wavelength_id"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_refln_wavelength_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"]},"refln_sys_abs":{"_category.description":["              Data items in the REFLN_SYS_ABS category record details about\n               the reflection data that should be systematically absent,\n               given the designated space group."],"_category.id":["refln_sys_abs"],"_category.mandatory_code":["no"],"_category_key.name":["_refln_sys_abs.index_h","_refln_sys_abs.index_k","_refln_sys_abs.index_l"],"_category_group.id":["inclusive_group","refln_group"],"_category_examples.detail":["\n    Example 1 - hypothetical example."],"_category_examples.case":["\n    loop_\n    _refln_sys_abs.index_h\n    _refln_sys_abs.index_k\n    _refln_sys_abs.index_l\n    _refln_sys_abs.I\n    _refln_sys_abs.sigmaI\n    _refln_sys_abs.I_over_sigmaI\n     0  3  0   28.32  22.95  1.23\n     0  5  0   14.11  16.38  0.86\n     0  7  0  114.81  20.22  5.67\n     0  9  0   32.99  24.51  1.35"]},"_refln_sys_abs.i":{"_item_description.description":["              The measured value of the intensity in arbitrary units."],"_item.name":["_refln_sys_abs.I"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.I"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_refln_sys_abs.sigmaI"],"_item_related.function_code":["associated_esd"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_units.code":["arbitrary"]},"_refln_sys_abs.i_over_sigmai":{"_item_description.description":["              The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI.  Used\n               to evaluate whether a reflection that should be systematically\n               absent according to the designated space group is in fact\n               absent."],"_item.name":["_refln_sys_abs.I_over_sigmaI"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.I_over_sigma"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_type.code":["float"]},"_refln_sys_abs.index_h":{"_item_description.description":["              Miller index h of the reflection. The values of the Miller\n               indices in the REFLN_SYS_ABS category must correspond to\n               the cell defined by cell lengths and cell angles in the CELL\n               category."],"_item.name":["_refln_sys_abs.index_h"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.h"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_dependent.dependent_name":["_refln_sys_abs.index_k","_refln_sys_abs.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln_sys_abs.index_k":{"_item_description.description":["              Miller index k of the reflection. The values of the Miller\n               indices in the REFLN_SYS_ABS category must correspond to the\n               cell defined by cell lengths and cell angles in the CELL\n               category."],"_item.name":["_refln_sys_abs.index_k"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.k"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_dependent.dependent_name":["_refln_sys_abs.index_h","_refln_sys_abs.index_l"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln_sys_abs.index_l":{"_item_description.description":["              Miller index l of the reflection. The values of the Miller\n               indices in the REFLN_SYS_ABS category must correspond to the\n               cell defined by cell lengths and cell angles in the CELL\n               category."],"_item.name":["_refln_sys_abs.index_l"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.l"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_dependent.dependent_name":["_refln_sys_abs.index_h","_refln_sys_abs.index_k"],"_item_sub_category.id":["miller_index"],"_item_type.code":["int"]},"_refln_sys_abs.sigmai":{"_item_description.description":["              The standard uncertainty (estimated standard deviation) of\n               _refln_sys_abs.I in arbitrary units."],"_item.name":["_refln_sys_abs.sigmaI"],"_item.category_id":["refln_sys_abs"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_ebi_refln_sys_abs.sigmaI"],"_item_aliases.dictionary":["ebi_extensions"],"_item_aliases.version":["1.0"],"_item_related.related_name":["_refln_sys_abs.I"],"_item_related.function_code":["associated_value"],"_item_type.code":["float"],"_item_units.code":["arbitrary"]},"reflns":{"_category.description":["              Data items in the REFLNS category record details about the\n               reflection data used to determine the ATOM_SITE data items.\n\n               The REFLN data items refer to individual reflections and must\n               be included in looped lists.\n\n               The REFLNS data items specify the parameters that apply to all\n               reflections. The REFLNS data items are not looped."],"_category.id":["reflns"],"_category.mandatory_code":["no"],"_category_key.name":["_reflns.entry_id"],"_category_group.id":["inclusive_group","refln_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP.","\n    Example 2 - based on data set TOZ of Willis, Beckwith & Tozer\n                 [Acta Cryst. (1991), C47, 2276-2277]."],"_category_examples.case":["\n    _reflns.entry_id                       '5HVP'\n    _reflns.data_reduction_method\n    ; Xengen program scalei. Anomalous pairs were merged. Scaling\n      proceeded in several passes, beginning with 1-parameter\n      fit and ending with 3-parameter fit.\n    ;\n    _reflns.data_reduction_details\n    ; Merging and scaling based on only those reflections\n      with I > \\s(I).\n    ;\n\n    _reflns.d_resolution_high              2.00\n    _reflns.d_resolution_low               8.00\n\n    _reflns.limit_h_max                    22\n    _reflns.limit_h_min                    0\n    _reflns.limit_k_max                    46\n    _reflns.limit_k_min                    0\n    _reflns.limit_l_max                    57\n    _reflns.limit_l_min                    0\n\n    _reflns.number_obs                     7228\n    _reflns.observed_criterion             '> 1 \\s(I)'\n    _reflns.details                        none","\n    _reflns.limit_h_min                0\n    _reflns.limit_h_max                6\n    _reflns.limit_k_min                0\n    _reflns.limit_k_max                17\n    _reflns.limit_l_min                0\n    _reflns.limit_l_max                22\n    _reflns.number_all                 1592\n    _reflns.number_obs                 1408\n    _reflns.observed_criterion         F_>_6.0_\\s(F)\n    _reflns.d_resolution_high          0.8733\n    _reflns.d_resolution_low           11.9202"]},"_reflns.b_iso_wilson_estimate":{"_item_description.description":["              The value of the overall isotropic displacement parameter\n               estimated from the slope of the Wilson plot."],"_item.name":["_reflns.B_iso_Wilson_estimate"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms_squared"]},"_reflns.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_reflns.entry_id"],"_item.mandatory_code":["yes"]},"_reflns.data_reduction_details":{"_item_description.description":["              A description of special aspects of the data-reduction\n               procedures."],"_item.name":["_reflns.data_reduction_details"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Merging and scaling based on only those\n                                  reflections with I > sig(I)."]},"_reflns.data_reduction_method":{"_item_description.description":["              The method used for data reduction.\n\n               Note that this is not the computer program used, which is\n               described in the SOFTWARE category, but the method\n               itself.\n\n               This data item should be used to describe significant\n               methodological options used within the data-reduction programs."],"_item.name":["_reflns.data_reduction_method"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 Profile fitting by method of Kabsch (1987).\n                                  Scaling used spherical harmonic coefficients."]},"_reflns.d_resolution_high":{"_item_description.description":["              The smallest value for the interplanar spacings for\n               the reflection data. This is called the highest resolution."],"_item.name":["_reflns.d_resolution_high"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_d_resolution_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_reflns.d_resolution_low":{"_item_description.description":["              The largest value for the interplanar spacings for the\n               reflection data. This is called the lowest resolution."],"_item.name":["_reflns.d_resolution_low"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_d_resolution_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_reflns.details":{"_item_description.description":["              A description of reflection data not covered by other data\n               names. This should include details of the Friedel pairs."],"_item.name":["_reflns.details"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["text"]},"_reflns.limit_h_max":{"_item_description.description":["              Maximum value of the Miller index h for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_h_max."],"_item.name":["_reflns.limit_h_max"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_h_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.limit_h_min":{"_item_description.description":["              Minimum value of the Miller index h for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_h_min."],"_item.name":["_reflns.limit_h_min"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_h_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.limit_k_max":{"_item_description.description":["              Maximum value of the Miller index k for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_k_max."],"_item.name":["_reflns.limit_k_max"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_k_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.limit_k_min":{"_item_description.description":["              Minimum value of the Miller index k for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_k_min."],"_item.name":["_reflns.limit_k_min"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_k_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.limit_l_max":{"_item_description.description":["              Maximum value of the Miller index l for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_l_max."],"_item.name":["_reflns.limit_l_max"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_l_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.limit_l_min":{"_item_description.description":["              Minimum value of the Miller index l for the reflection data. This\n               need not have the same value as _diffrn_reflns.limit_l_min."],"_item.name":["_reflns.limit_l_min"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_limit_l_min"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns.number_all":{"_item_description.description":["              The total number of reflections in the REFLN list (not the\n               DIFFRN_REFLN list). This number may contain Friedel-equivalent\n               reflections according to the nature of the structure and the\n               procedures used. The item _reflns.details describes the\n               reflection data."],"_item.name":["_reflns.number_all"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_number_total"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_reflns.number_obs":{"_item_description.description":["              The number of reflections in the REFLN list (not the DIFFRN_REFLN\n               list) classified as observed (see _reflns.observed_criterion).\n               This number may contain Friedel-equivalent reflections according\n               to the nature of the structure and the procedures used."],"_item.name":["_reflns.number_obs"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_number_observed"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_reflns.observed_criterion":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'. This\n               criterion is usually expressed in terms of a sigma(I) or\n               sigma(F) threshold."],"_item.name":["_reflns.observed_criterion"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_observed_criterion"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_related.related_name":["_reflns.observed_criterion_sigma_F","_reflns.observed_criterion_sigma_I","_reflns.observed_criterion_I_min","_reflns.observed_criterion_I_max","_reflns.observed_criterion_F_min","_reflns.observed_criterion_F_max"],"_item_related.function_code":["alternate","alternate","alternate","alternate","alternate","alternate"],"_item_type.code":["text"],"_item_examples.case":[">2sigma(I)"]},"_reflns.observed_criterion_f_max":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as an upper limit for the value of F."],"_item.name":["_reflns.observed_criterion_F_max"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_I_max"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.observed_criterion_f_min":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as a lower limit for the value of F."],"_item.name":["_reflns.observed_criterion_F_min"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_I_min"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.observed_criterion_i_max":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as an upper limit for the value of I."],"_item.name":["_reflns.observed_criterion_I_max"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_F_max"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.observed_criterion_i_min":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as a lower limit for the value of I."],"_item.name":["_reflns.observed_criterion_I_min"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_F_min"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.observed_criterion_sigma_f":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as a multiple of the value of sigma(F)."],"_item.name":["_reflns.observed_criterion_sigma_F"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_sigma_I"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.observed_criterion_sigma_i":{"_item_description.description":["              The criterion used to classify a reflection as 'observed'\n               expressed as a multiple of the value of sigma(I)."],"_item.name":["_reflns.observed_criterion_sigma_I"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_related.related_name":["_reflns.observed_criterion","_reflns.observed_criterion_sigma_F"],"_item_related.function_code":["alternate","convention"],"_item_type.code":["float"]},"_reflns.percent_possible_obs":{"_item_description.description":["              The percentage of geometrically possible reflections represented\n               by reflections that satisfy the resolution limits established\n               by _reflns.d_resolution_high and _reflns.d_resolution_low and\n               the observation limit established by\n               _reflns.observed_criterion."],"_item.name":["_reflns.percent_possible_obs"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns.r_free_details":{"_item_description.description":["              A description of the method by which a subset of reflections was\n               selected for exclusion from refinement so as to be used in the\n               calculation of a 'free' R factor."],"_item.name":["_reflns.R_free_details"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The data set was sorted with l varying most\n                                  rapidly and h varying least rapidly. Every\n                                  10th reflection in this sorted list was\n                                  excluded from refinement and included in the\n                                  calculation of a 'free' R factor."]},"_reflns.rmerge_f_all":{"_item_description.description":["              Residual factor Rmerge for all reflections that satisfy the\n               resolution limits established by _reflns.d_resolution_high\n               and _reflns.d_resolution_low.\n\n                           sum~i~(sum~j~|F~j~ - <F>|)\n               Rmerge(F) = --------------------------\n                                sum~i~(sum~j~<F>)\n\n               F~j~ = the amplitude of the jth observation of reflection i\n               <F>  = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection"],"_item.name":["_reflns.Rmerge_F_all"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns.rmerge_f_obs":{"_item_description.description":["              Residual factor Rmerge for reflections that satisfy the\n               resolution limits established by _reflns.d_resolution_high\n               and _reflns.d_resolution_low and the observation limit\n               established by _reflns.observed_criterion.\n\n                           sum~i~(sum~j~|F~j~ - <F>|)\n               Rmerge(F) = --------------------------\n                                sum~i~(sum~j~<F>)\n\n               F~j~ = the amplitude of the jth observation of reflection i\n               <F>  = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection"],"_item.name":["_reflns.Rmerge_F_obs"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"reflns_scale":{"_category.description":["              Data items in the REFLNS_SCALE category record details about\n               the structure-factor scales. They are referenced from within\n               the REFLN list through _refln.scale_group_code."],"_category.id":["reflns_scale"],"_category.mandatory_code":["no"],"_category_key.name":["_reflns_scale.group_code"],"_category_group.id":["inclusive_group","refln_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide [(POG)4 EKG (POG)5]3."],"_category_examples.case":["\n    _reflns_scale.group_code     SG1\n    _reflns_scale.meas_F         4.0"]},"_reflns_scale.group_code":{"_item_description.description":["              The code identifying a scale _reflns_scale.meas_F,\n               _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity.\n               These are linked to the REFLN list by the\n               _refln.scale_group_code. These codes\n               need not correspond to those in the DIFFRN_SCALE list."],"_item.name":["_reflns_scale.group_code","_refln.scale_group_code"],"_item.category_id":["reflns_scale","refln"],"_item.mandatory_code":["yes","yes"],"_item_aliases.alias_name":["_reflns_scale_group_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_linked.child_name":["_refln.scale_group_code"],"_item_linked.parent_name":["_reflns_scale.group_code"],"_item_type.code":["line"],"_item_examples.case":["1","2","c1","c2"]},"_reflns_scale.meas_f":{"_item_description.description":["              A scale associated with _reflns_scale.group_code."],"_item.name":["_reflns_scale.meas_F"],"_item.category_id":["reflns_scale"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_scale_meas_F"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_scale.meas_f_squared":{"_item_description.description":["              A scale associated with _reflns_scale.group_code."],"_item.name":["_reflns_scale.meas_F_squared"],"_item.category_id":["reflns_scale"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_scale_meas_F_squared"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_scale.meas_intensity":{"_item_description.description":["              A scale associated with _reflns_scale.group_code."],"_item.name":["_reflns_scale.meas_intensity"],"_item.category_id":["reflns_scale"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_scale_meas_intensity"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"reflns_shell":{"_category.description":["              Data items in the REFLNS_SHELL category record details about\n               the reflection data used to determine the ATOM_SITE data items\n               broken down into shells of resolution."],"_category.id":["reflns_shell"],"_category.mandatory_code":["no"],"_category_key.name":["_reflns_shell.d_res_high","_reflns_shell.d_res_low"],"_category_group.id":["inclusive_group","refln_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _reflns_shell.d_res_high\n    _reflns_shell.d_res_low\n    _reflns_shell.meanI_over_sigI_obs\n    _reflns_shell.number_measured_obs\n    _reflns_shell.number_unique_obs\n    _reflns_shell.percent_possible_obs\n    _reflns_shell.Rmerge_F_obs\n      31.38  3.82  69.8  9024  2540  96.8   1.98\n       3.82  3.03  26.1  7413  2364  95.1   3.85\n       3.03  2.65  10.5  5640  2123  86.2   6.37\n       2.65  2.41   6.4  4322  1882  76.8   8.01\n       2.41  2.23   4.3  3247  1714  70.4   9.86\n       2.23  2.10   3.1  1140   812  33.3  13.99"]},"_reflns_shell.d_res_high":{"_item_description.description":["              The smallest value in angstroms for the interplanar spacings\n               for the reflections in this shell. This is called the highest\n               resolution."],"_item.name":["_reflns_shell.d_res_high"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_reflns_shell_d_res_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_reflns_shell.d_res_low":{"_item_description.description":["              The highest value in angstroms for the interplanar spacings\n               for the reflections in this shell. This is called the lowest\n               resolution."],"_item.name":["_reflns_shell.d_res_low"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_reflns_shell_d_res_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"],"_item_units.code":["angstroms"]},"_reflns_shell.meani_over_sigi_all":{"_item_description.description":["              The ratio of the mean of the intensities of all reflections\n               in this shell to the mean of the standard uncertainties of the\n               intensities of all reflections in this shell."],"_item.name":["_reflns_shell.meanI_over_sigI_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_meanI_over_sigI_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_reflns_shell.meani_over_sigi_obs":{"_item_description.description":["              The ratio of the mean of the intensities of the reflections\n               classified as 'observed' (see _reflns.observed_criterion) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the 'observed' reflections in this\n               shell."],"_item.name":["_reflns_shell.meanI_over_sigI_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_meanI_over_sigI_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["float"]},"_reflns_shell.number_measured_all":{"_item_description.description":["              The total number of reflections measured for this\n               shell."],"_item.name":["_reflns_shell.number_measured_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_number_measured_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns_shell.number_measured_obs":{"_item_description.description":["              The number of reflections classified as 'observed'\n               (see _reflns.observed_criterion) for this\n               shell."],"_item.name":["_reflns_shell.number_measured_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_number_measured_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns_shell.number_possible":{"_item_description.description":["              The number of unique reflections it is possible to measure in\n               this shell."],"_item.name":["_reflns_shell.number_possible"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_number_possible"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0"],"_item_range.minimum":["0","0"],"_item_type.code":["int"]},"_reflns_shell.number_unique_all":{"_item_description.description":["              The total number of measured reflections which are symmetry-\n               unique after merging for this shell."],"_item.name":["_reflns_shell.number_unique_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_number_unique_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns_shell.number_unique_obs":{"_item_description.description":["              The total number of measured reflections classified as 'observed'\n               (see _reflns.observed_criterion) which are symmetry-unique\n               after merging for this shell."],"_item.name":["_reflns_shell.number_unique_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_number_unique_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_reflns_shell.percent_possible_all":{"_item_description.description":["              The percentage of geometrically possible reflections represented\n               by all reflections measured for this shell."],"_item.name":["_reflns_shell.percent_possible_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_percent_possible_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_shell.percent_possible_obs":{"_item_description.description":["              The percentage of geometrically possible reflections represented\n               by reflections classified as 'observed' (see\n               _reflns.observed_criterion) for this shell."],"_item.name":["_reflns_shell.percent_possible_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_percent_possible_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_shell.rmerge_f_all":{"_item_description.description":["              Residual factor Rmerge for all reflections that satisfy the\n               resolution limits established by _reflns_shell.d_res_high and\n               _reflns_shell.d_res_low.\n\n                           sum~i~(sum~j~|F~j~ - <F>|)\n               Rmerge(F) = --------------------------\n                                sum~i~(sum~j~<F>)\n\n               F~j~ = the amplitude of the jth observation of reflection i\n               <F>  = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection"],"_item.name":["_reflns_shell.Rmerge_F_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_Rmerge_F_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_shell.rmerge_f_obs":{"_item_description.description":["              Residual factor Rmerge for reflections that satisfy the\n               resolution limits established by _reflns_shell.d_res_high and\n               _reflns_shell.d_res_low and the observation criterion\n               established by _reflns.observed_criterion.\n\n                           sum~i~(sum~j~|F~j~ - <F>|)\n               Rmerge(F) = --------------------------\n                                sum~i~(sum~j~<F>)\n\n               F~j~ = the amplitude of the jth observation of reflection i\n               <F>  = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection"],"_item.name":["_reflns_shell.Rmerge_F_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_Rmerge_F_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_shell.rmerge_i_all":{"_item_description.description":["              The value of Rmerge(I) for all reflections in a given shell.\n\n                           sum~i~(sum~j~|I~j~ - <I>|)\n               Rmerge(I) = --------------------------\n                               sum~i~(sum~j~<I>)\n\n               I~j~ = the intensity of the jth observation of reflection i\n               <I>  = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection\n"],"_item.name":["_reflns_shell.Rmerge_I_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_Rmerge_I_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"_reflns_shell.rmerge_i_obs":{"_item_description.description":["              The value of Rmerge(I) for reflections classified as 'observed'\n               (see _reflns.observed_criterion) in a given shell.\n\n                           sum~i~(sum~j~|I~j~ - <I>|)\n               Rmerge(I) = --------------------------\n                               sum~i~(sum~j~<I>)\n\n               I~j~ = the intensity of the jth observation of reflection i\n               <I>  = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection"],"_item.name":["_reflns_shell.Rmerge_I_obs"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_shell_Rmerge_I_obs"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_range.maximum":[false,"0.0"],"_item_range.minimum":["0.0","0.0"],"_item_type.code":["float"]},"software":{"_category.description":["              Data items in the SOFTWARE category record details about\n               the software used in the structure analysis, which implies\n               any software used in the generation of any data items\n               associated with the structure determination and\n               structure representation.\n\n               These data items allow computer programs to be referenced\n               in more detail than data items in the COMPUTING category do."],"_category.id":["software"],"_category.mandatory_code":["no"],"_category_key.name":["_software.name","_software.version"],"_category_group.id":["inclusive_group","computing_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _software.name\n    _software.version\n    _software.date\n    _software.type\n    _software.contact_author\n    _software.contact_author_email\n    _software.location\n    _software.classification\n    _software.citation_id\n    _software.language\n    _software.compiler_name\n    _software.compiler_version\n    _software.hardware\n    _software.os\n    _software.os_version\n    _software.dependencies\n    _software.mods\n    _software.description\n       Prolsq   unknown  .   program   'Wayne A. Hendrickson'  ?\n       'ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/'\n       refinement ref5  Fortran\n       'Convex Fortran' v8.0 'Convex C220' ConvexOS  v10.1\n       'Requires that Protin be run first'    optimized\n       'restrained least-squares refinement'"]},"_software.citation_id":{"_item_description.description":["              This data item is a pointer to _citation.id in the CITATION\n               category."],"_item.name":["_software.citation_id"],"_item.mandatory_code":["no"]},"_software.classification":{"_item_description.description":["              The classification of the program according to its\n               major function."],"_item.name":["_software.classification"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_examples.case":["data collection","data reduction","phasing","model building","refinement","validation","other"]},"_software.compiler_name":{"_item_description.description":["              The compiler used to compile the software."],"_item.name":["_software.compiler_name"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["Convex Fortran","gcc","DEC C"]},"_software.compiler_version":{"_item_description.description":["              The version of the compiler used to compile the software."],"_item.name":["_software.compiler_version"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["3.1","2.1 alpha"]},"_software.contact_author":{"_item_description.description":["              The recognized contact author of the software. This could be\n               the original author, someone who has modified the code or\n               someone who maintains the code.  It should be the person\n               most commonly associated with the code."],"_item.name":["_software.contact_author"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["T. Alwyn Jones","Axel Brunger"]},"_software.contact_author_email":{"_item_description.description":["              The e-mail address of the person specified in\n               _software.contact_author."],"_item.name":["_software.contact_author_email"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["bourne@sdsc.edu"]},"_software.date":{"_item_description.description":["              The date the software was released."],"_item.name":["_software.date"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["1991-10-01","1990-04-30"]},"_software.description":{"_item_description.description":["              Description of the software."],"_item.name":["_software.description"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["Uses method of restrained least squares"]},"_software.dependencies":{"_item_description.description":["              Any prerequisite software required to run _software.name."],"_item.name":["_software.dependencies"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["PDBlib class library"]},"_software.hardware":{"_item_description.description":["              The hardware upon which the software was run."],"_item.name":["_software.hardware"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["Sun Sparc 10 model 41","Dec Alpha 3000 model 500S","Silicon Graphics Elan","Compaq PC 486/66"]},"_software.language":{"_item_description.description":["              The major computing language in which the software is\n               coded."],"_item.name":["_software.language"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_enumeration.value":["Ada","assembler","Awk","Basic","C++","C/C++","C","csh","Fortran","Fortran_77","Fortran 77","Fortran 90","Java","ksh","Pascal","Perl","Python","sh","Tcl","Other"]},"_software.location":{"_item_description.description":["              The URL for an Internet address at which\n               details of the software can be found."],"_item.name":["_software.location"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["http://rosebud.sdsc.edu/projects/pb/IUCr/software.html","ftp://ftp.sdsc.edu/pub/sdsc/biology/"]},"_software.mods":{"_item_description.description":["              Any noteworthy modifications to the base software, if applicable."],"_item.name":["_software.mods"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["Added support for space group F432"]},"_software.name":{"_item_description.description":["              The name of the software."],"_item.name":["_software.name"],"_item.category_id":["software"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["Merlot","O","Xengen","X-plor"]},"_software.os":{"_item_description.description":["              The name of the operating system under which the software\n               runs."],"_item.name":["_software.os"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["Ultrix","OpenVMS","DOS","Windows 95","Windows NT","Irix","HPUX","DEC Unix"]},"_software.os_version":{"_item_description.description":["              The version of the operating system under which the software\n               runs."],"_item.name":["_software.os_version"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["3.1","4.2.1"]},"_software.type":{"_item_description.description":["              The classification of the software according to the most\n               common types."],"_item.name":["_software.type"],"_item.category_id":["software"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_enumeration.value":["program","library","package","filter","jiffy","other"],"_item_enumeration.detail":["                                 individual program with limited\n                                  functionality","                                 used by a program at load time","                                 collections of programs with multiple\n                                  functionality","                                 filters input and output streams","                                 short, simple program","                                 all other kinds of software"]},"_software.version":{"_item_description.description":["              The version of the software."],"_item.name":["_software.version"],"_item.category_id":["software"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["v1.0","beta","3.1-2","unknown"]},"struct":{"_category.description":["              Data items in the STRUCT category record details about the\n               description of the crystallographic structure."],"_category.id":["struct"],"_category.mandatory_code":["no"],"_category_key.name":["_struct.entry_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _struct.entry_id                       '5HVP'\n    _struct.title\n    ; HIV-1 protease complex with acetyl-pepstatin\n    ;"]},"_struct.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_struct.entry_id"],"_item.mandatory_code":["yes"]},"_struct.title":{"_item_description.description":["              A title for the data block. The author should attempt to convey\n               the essence of the structure archived in the CIF in the title,\n               and to distinguish this structural result from others."],"_item.name":["_struct.title"],"_item.category_id":["struct"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["5'-D(*(I)CP*CP*GP*G)-3","T4 lysozyme mutant - S32A","hen egg white lysozyme at -30 degrees C","quail egg white lysozyme at 2 atmospheres"]},"struct_asym":{"_category.description":["              Data items in the STRUCT_ASYM category record details about the\n               structural elements in the asymmetric unit."],"_category.id":["struct_asym"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_asym.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_asym.id\n    _struct_asym.entity_id\n    _struct_asym.details\n      A  1  'one monomer of the dimeric enzyme'\n      B  1  'one monomer of the dimeric enzyme'\n      C  2  'one partially occupied position for the inhibitor'\n      D  2  'one partially occupied position for the inhibitor'"]},"_struct_asym.details":{"_item_description.description":["              A description of special aspects of this portion of the contents\n               of the asymmetric unit."],"_item.name":["_struct_asym.details"],"_item.category_id":["struct_asym"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The drug binds to this enzyme in two roughly\n                                  twofold symmetric modes. Hence this\n                                  biological unit (3) is roughly twofold\n                                  symmetric to biological unit (2). Disorder in\n                                  the protein chain indicated with alternative\n                                  ID 2 should be used with this biological unit."]},"_struct_asym.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_struct_asym.entity_id"],"_item.mandatory_code":["yes"]},"_struct_asym.id":{"_item_description.description":["              The value of _struct_asym.id must uniquely identify a record in\n               the STRUCT_ASYM list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_asym.id","_atom_site.label_asym_id","_geom_angle.atom_site_label_asym_id_1","_geom_angle.atom_site_label_asym_id_2","_geom_angle.atom_site_label_asym_id_3","_geom_bond.atom_site_label_asym_id_1","_geom_bond.atom_site_label_asym_id_2","_geom_contact.atom_site_label_asym_id_1","_geom_contact.atom_site_label_asym_id_2","_geom_hbond.atom_site_label_asym_id_A","_geom_hbond.atom_site_label_asym_id_D","_geom_hbond.atom_site_label_asym_id_H","_geom_torsion.atom_site_label_asym_id_1","_geom_torsion.atom_site_label_asym_id_2","_geom_torsion.atom_site_label_asym_id_3","_geom_torsion.atom_site_label_asym_id_4","_struct_biol_gen.asym_id","_struct_conf.beg_label_asym_id","_struct_conf.end_label_asym_id","_struct_conn.ptnr1_label_asym_id","_struct_conn.ptnr2_label_asym_id","_struct_mon_nucl.label_asym_id","_struct_mon_prot.label_asym_id","_struct_mon_prot_cis.label_asym_id","_struct_ncs_dom_lim.beg_label_asym_id","_struct_ncs_dom_lim.end_label_asym_id","_struct_sheet_range.beg_label_asym_id","_struct_sheet_range.end_label_asym_id","_struct_site_gen.label_asym_id"],"_item.category_id":["struct_asym","atom_site","geom_angle","geom_angle","geom_angle","geom_bond","geom_bond","geom_contact","geom_contact","geom_hbond","geom_hbond","geom_hbond","geom_torsion","geom_torsion","geom_torsion","geom_torsion","struct_biol_gen","struct_conf","struct_conf","struct_conn","struct_conn","struct_mon_nucl","struct_mon_prot","struct_mon_prot_cis","struct_ncs_dom_lim","struct_ncs_dom_lim","struct_sheet_range","struct_sheet_range","struct_site_gen"],"_item.mandatory_code":["yes","no","no","no","no","no","no","no","no","no","no","no","no","no","no","no","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_atom_site.label_asym_id","_struct_biol_gen.asym_id","_geom_angle.atom_site_label_asym_id_1","_geom_angle.atom_site_label_asym_id_2","_geom_angle.atom_site_label_asym_id_3","_geom_bond.atom_site_label_asym_id_1","_geom_bond.atom_site_label_asym_id_2","_geom_contact.atom_site_label_asym_id_1","_geom_contact.atom_site_label_asym_id_2","_geom_hbond.atom_site_label_asym_id_A","_geom_hbond.atom_site_label_asym_id_D","_geom_hbond.atom_site_label_asym_id_H","_geom_torsion.atom_site_label_asym_id_1","_geom_torsion.atom_site_label_asym_id_2","_geom_torsion.atom_site_label_asym_id_3","_geom_torsion.atom_site_label_asym_id_4","_struct_conf.beg_label_asym_id","_struct_conf.end_label_asym_id","_struct_conn.ptnr1_label_asym_id","_struct_conn.ptnr2_label_asym_id","_struct_mon_nucl.label_asym_id","_struct_mon_prot.label_asym_id","_struct_mon_prot_cis.label_asym_id","_struct_ncs_dom_lim.beg_label_asym_id","_struct_ncs_dom_lim.end_label_asym_id","_struct_sheet_range.beg_label_asym_id","_struct_sheet_range.end_label_asym_id","_struct_site_gen.label_asym_id"],"_item_linked.parent_name":["_struct_asym.id","_struct_asym.id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id","_atom_site.label_asym_id"],"_item_type.code":["code"],"_item_examples.case":["1","A","2B3"]},"struct_biol":{"_category.description":["              Data items in the STRUCT_BIOL category record details about\n               the structural elements that form each structure of biological\n               significance.\n\n               A given crystal structure may contain many different biological\n               structures. A given structural component in the asymmetric\n               unit may be part of more than one biological unit. A given\n               biological structure may involve crystallographic symmetry.\n\n               For instance, in a structure of a lysozyme-FAB structure, the\n               light- and heavy-chain components of the FAB could be one\n               biological unit, while the two chains of the FAB and the lysozyme\n               could constitute a second biological unit."],"_category.id":["struct_biol"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_biol.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_biol.id\n    _struct_biol.details\n      1\n    ; significant deviations from twofold symmetry exist in this\n      dimeric enzyme\n    ;\n      2\n    ; The drug binds to this enzyme in two roughly twofold\n      symmetric modes. Hence this biological unit (2) is roughly\n      twofold symmetric to biological unit (3). Disorder in the\n      protein chain indicated with alternative ID 1 should be\n      used with this biological unit.\n    ;\n      3\n    ; The drug binds to this enzyme in two roughly twofold\n      symmetric modes. Hence this biological unit (3) is roughly\n      twofold symmetric to biological unit (2). Disorder in the\n      protein chain indicated with alternative ID 2 should be\n      used with this biological unit.\n    ;"]},"_struct_biol.details":{"_item_description.description":["              A description of special aspects of the biological unit."],"_item.name":["_struct_biol.details"],"_item.category_id":["struct_biol"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The drug binds to this enzyme in two roughly\n                                  twofold symmetric modes. Hence this\n                                  biological unit (3) is roughly twofold\n                                  symmetric to biological unit (2). Disorder in\n                                  the protein chain indicated with alternative\n                                  ID 2 should be used with this biological unit."]},"_struct_biol.id":{"_item_description.description":["              The value of _struct_biol.id must uniquely identify a record in\n               the STRUCT_BIOL list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_biol.id","_struct_biol_gen.biol_id","_struct_biol_keywords.biol_id","_struct_biol_view.biol_id","_struct_ref.biol_id"],"_item.category_id":["struct_biol","struct_biol_gen","struct_biol_keywords","struct_biol_view","struct_ref"],"_item.mandatory_code":["yes","yes","yes","yes","no"],"_item_linked.child_name":["_struct_biol_gen.biol_id","_struct_biol_keywords.biol_id","_struct_biol_view.biol_id","_struct_ref.biol_id"],"_item_linked.parent_name":["_struct_biol.id","_struct_biol.id","_struct_biol.id","_struct_biol.id"],"_item_type.code":["line"]},"struct_biol_gen":{"_category.description":["              Data items in the STRUCT_BIOL_GEN category record details about\n               the generation of each biological unit. The STRUCT_BIOL_GEN\n               data items provide the specifications of the components that\n               constitute that biological unit, which may include symmetry\n               elements."],"_category.id":["struct_biol_gen"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_biol_gen.biol_id","_struct_biol_gen.asym_id","_struct_biol_gen.symmetry"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_biol_gen.biol_id\n    _struct_biol_gen.asym_id\n    _struct_biol_gen.symmetry\n      1  A  1_555\n      1  B  1_555\n      2  A  1_555\n      2  B  1_555\n      2  C  1_555\n      3  A  1_555\n      3  B  1_555\n      3  D  1_555"]},"_struct_biol_gen.asym_id":{"_item_description.description":["              This data item is a pointer to _struct_asym.id in the STRUCT_ASYM\n               category."],"_item.name":["_struct_biol_gen.asym_id"],"_item.mandatory_code":["yes"]},"_struct_biol_gen.biol_id":{"_item_description.description":["              This data item is a pointer to _struct_biol.id in the STRUCT_BIOL\n               category."],"_item.name":["_struct_biol_gen.biol_id"],"_item.mandatory_code":["yes"]},"_struct_biol_gen.details":{"_item_description.description":["              A description of special aspects of the symmetry generation of\n               this portion of the biological structure."],"_item.name":["_struct_biol_gen.details"],"_item.category_id":["struct_biol_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The zinc atom lies on a special position;\n                                  application of symmetry elements to generate\n                                  the insulin hexamer will generate excess zinc\n                                  atoms, which must be removed by hand."]},"_struct_biol_gen.symmetry":{"_item_description.description":["              Describes the symmetry operation that should be applied to the\n               atom set specified by _struct_biol_gen.asym_id to generate a\n               portion of the biological structure."],"_item.name":["_struct_biol_gen.symmetry"],"_item.category_id":["struct_biol_gen"],"_item.mandatory_code":["yes"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"struct_biol_keywords":{"_category.description":["              Data items in the STRUCT_BIOL_KEYWORDS category record\n               keywords that describe each biological unit."],"_category.id":["struct_biol_keywords"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_biol_keywords.biol_id","_struct_biol_keywords.text"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_biol_keywords.biol_id\n    _struct_biol_keywords.text\n      1  'aspartyl-protease'\n      1  'aspartic-protease'\n      1  'acid-protease'\n      1  'aspartyl-proteinase'\n      1  'aspartic-proteinase'\n      1  'acid-proteinase'\n      1  'enzyme'\n      1  'protease'\n      1  'proteinase'\n      1  'dimer'\n      2  'drug-enzyme complex'\n      2  'inhibitor-enzyme complex'\n      2  'drug-protease complex'\n      2  'inhibitor-protease complex'\n      3  'drug-enzyme complex'\n      3  'inhibitor-enzyme complex'\n      3  'drug-protease complex'\n      3  'inhibitor-protease complex'"]},"_struct_biol_keywords.biol_id":{"_item_description.description":["              This data item is a pointer to _struct_biol.id in the STRUCT_BIOL\n               category."],"_item.name":["_struct_biol_keywords.biol_id"],"_item.mandatory_code":["yes"]},"_struct_biol_keywords.text":{"_item_description.description":["              Keywords describing this biological entity."],"_item.name":["_struct_biol_keywords.text"],"_item.category_id":["struct_biol_keywords"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["antibody","antigen","enzyme","cytokine","tRNA"]},"struct_biol_view":{"_category.description":["              Data items in the STRUCT_BIOL_VIEW category record details\n               about how to draw and annotate an informative view of the\n               biological structure."],"_category.id":["struct_biol_view"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_biol_view.biol_id","_struct_biol_view.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on NDB structure GDL001 by Coll, Aymami,\n                Van Der Marel, Van Boom, Rich & Wang\n                [Biochemistry, (1989), 28, 310-320]."],"_category_examples.case":["\n    _struct_biol_view.biol_id               c1\n    _struct_biol_view.id                    1\n    _struct_biol_view.rot_matrix[1][1]      0.132\n    _struct_biol_view.rot_matrix[1][2]      0.922\n    _struct_biol_view.rot_matrix[1][3]     -0.363\n    _struct_biol_view.rot_matrix[2][1]      0.131\n    _struct_biol_view.rot_matrix[2][2]     -0.380\n    _struct_biol_view.rot_matrix[2][3]     -0.916\n    _struct_biol_view.rot_matrix[3][1]     -0.982\n    _struct_biol_view.rot_matrix[3][2]      0.073\n    _struct_biol_view.rot_matrix[3][3]     -0.172\n    _struct_biol_view.details\n    ; This view highlights the ATAT-Netropsin interaction in the\n      DNA-drug complex.\n    ;"]},"_struct_biol_view.biol_id":{"_item_description.description":["              This data item is a pointer to _struct_biol.id in the STRUCT_BIOL\n               category."],"_item.name":["_struct_biol_view.biol_id"],"_item.mandatory_code":["yes"]},"_struct_biol_view.details":{"_item_description.description":["              A description of special aspects of this view of the biological\n               structure.\n\n               This data item can be used as a figure legend."],"_item.name":["_struct_biol_view.details"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The enzyme has been oriented with the\n                                  molecular twofold axis aligned with the\n                                  horizontal axis of the figure."]},"_struct_biol_view.id":{"_item_description.description":["              The value of _struct_biol_view.id must uniquely identify a\n               record in the STRUCT_BIOL_VIEW list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_biol_view.id"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["Figure 1","unliganded enzyme","view down enzyme active site"]},"_struct_biol_view.rot_matrix[1][1]":{"_item_description.description":["              The [1][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[1][1]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[1][2]":{"_item_description.description":["              The [1][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[1][2]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[1][3]":{"_item_description.description":["              The [1][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[1][3]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[2][1]":{"_item_description.description":["              The [2][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[2][1]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[2][2]":{"_item_description.description":["              The [2][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[2][2]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[2][3]":{"_item_description.description":["              The [2][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[2][3]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[3][1]":{"_item_description.description":["              The [3][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[3][1]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[3][2]":{"_item_description.description":["              The [3][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[3][2]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_biol_view.rot_matrix[3][3]":{"_item_description.description":["              The [3][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_BIOL_GEN category to give a view useful for describing the\n               structure. The conventions used in the rotation are described in\n               _struct_biol_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_biol_view.rot_matrix[3][3]"],"_item.category_id":["struct_biol_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"struct_conf":{"_category.description":["              Data items in the STRUCT_CONF category record details about\n               the backbone conformation of a segment of polymer.\n\n               Data items in the STRUCT_CONF_TYPE category define the\n               criteria used to identify the backbone conformations."],"_category.id":["struct_conf"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_conf.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_conf.id\n    _struct_conf.conf_type_id\n    _struct_conf.beg_label_comp_id\n    _struct_conf.beg_label_asym_id\n    _struct_conf.beg_label_seq_id\n    _struct_conf.end_label_comp_id\n    _struct_conf.end_label_asym_id\n    _struct_conf.end_label_seq_id\n    _struct_conf.details\n      HELX1  HELX_RH_AL_P  ARG  A   87  GLN  A   92  .\n      HELX2  HELX_RH_AL_P  ARG  B  287  GLN  B  292  .\n      STRN1  STRN_P        PRO  A    1  LEU  A    5  .\n      STRN2  STRN_P        CYS  B  295  PHE  B  299  .\n      STRN3  STRN_P        CYS  A   95  PHE  A  299  .\n      STRN4  STRN_P        PRO  B  201  LEU  B  205  .\n    # - - - - data truncated for brevity - - - -\n      TURN1  TURN_TY1P_P   ILE  A   15  GLN  A   18  .\n      TURN2  TURN_TY2_P    GLY  A   49  GLY  A   52  .\n      TURN3  TURN_TY1P_P   ILE  A   55  HIS  A   69  .\n      TURN4  TURN_TY1_P    THR  A   91  GLY  A   94  .\n    # - - - - data truncated for brevity - - - -"]},"_struct_conf.beg_label_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.beg_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_conf.beg_label_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.label_comp_id in\n               the ATOM_SITE category."],"_item.name":["_struct_conf.beg_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_conf.beg_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.beg_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_conf.beg_auth_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.beg_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_conf.beg_auth_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.auth_comp_id in\n               the ATOM_SITE category."],"_item.name":["_struct_conf.beg_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_conf.beg_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment begins.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.beg_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_conf.conf_type_id":{"_item_description.description":["              This data item is a pointer to _struct_conf_type.id in the\n               STRUCT_CONF_TYPE category."],"_item.name":["_struct_conf.conf_type_id"],"_item.mandatory_code":["yes"]},"_struct_conf.details":{"_item_description.description":["              A description of special aspects of the conformation assignment."],"_item.name":["_struct_conf.details"],"_item.category_id":["struct_conf"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_conf.end_label_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_conf.end_label_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_conf.end_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_conf.end_auth_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_conf.end_auth_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_conf.end_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               conformation segment ends.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conf.end_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_conf.id":{"_item_description.description":["              The value of _struct_conf.id must uniquely identify a record in\n               the STRUCT_CONF list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_conf.id"],"_item.category_id":["struct_conf"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"struct_conf_type":{"_category.description":["              Data items in the STRUCT_CONF_TYPE category record details\n               about the criteria used to identify backbone conformations of a\n               segment of polymer."],"_category.id":["struct_conf_type"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_conf_type.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_conf_type.id\n    _struct_conf_type.criteria\n    _struct_conf_type.reference\n      HELX_RH_AL_P  'author judgement'  .\n      STRN_P        'author judgement'  .\n      TURN_TY1_P    'author judgement'  .\n      TURN_TY1P_P   'author judgement'  .\n      TURN_TY2_P    'author judgement'  .\n      TURN_TY2P_P   'author judgement'  ."]},"_struct_conf_type.criteria":{"_item_description.description":["              The criteria used to assign this conformation type."],"_item.name":["_struct_conf_type.criteria"],"_item.category_id":["struct_conf_type"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["author judgement","phi=54-74, psi=30-50"]},"_struct_conf_type.id":{"_item_description.description":["              The descriptor that categorizes the type of the conformation\n               of the backbone of the polymer (whether protein or nucleic acid).\n               Explicit values for the torsion angles that define each\n               conformation are not given here, but it is expected that the\n               author would provide such information in either the\n               _struct_conf_type.criteria or _struct_conf_type.reference data\n               items, or both."],"_item.name":["_struct_conf_type.id","_struct_conf.conf_type_id"],"_item.category_id":["struct_conf_type","struct_conf"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_conf.conf_type_id"],"_item_linked.parent_name":["_struct_conf_type.id"],"_item_type.code":["ucode"],"_item_enumeration.value":["HELX_P","HELX_OT_P","HELX_RH_P","HELX_RH_OT_P","HELX_RH_AL_P","HELX_RH_GA_P","HELX_RH_OM_P","HELX_RH_PI_P","HELX_RH_27_P","HELX_RH_3T_P","HELX_RH_PP_P","HELX_LH_P","HELX_LH_OT_P","HELX_LH_AL_P","HELX_LH_GA_P","HELX_LH_OM_P","HELX_LH_PI_P","HELX_LH_27_P","HELX_LH_3T_P","HELX_LH_PP_P","HELX_N","HELX_OT_N","HELX_RH_N","HELX_RH_OT_N","HELX_RH_A_N","HELX_RH_B_N","HELX_RH_Z_N","HELX_LH_N","HELX_LH_OT_N","HELX_LH_A_N","HELX_LH_B_N","HELX_LH_Z_N","TURN_P","TURN_OT_P","TURN_TY1_P","TURN_TY1P_P","TURN_TY2_P","TURN_TY2P_P","TURN_TY3_P","TURN_TY3P_P","STRN"],"_item_enumeration.detail":["                                 helix with handedness and type not specified\n                                  (protein)","                                 helix with handedness and type that do not\n                                  conform to an accepted category (protein)","                                 right-handed helix with type not specified\n                                  (protein)","                                 right-handed helix with type that does not\n                                  conform to an accepted category (protein)","right-handed alpha helix (protein)","right-handed gamma helix (protein)","right-handed omega helix (protein)","right-handed pi helix (protein)","right-handed 2-7 helix (protein)","right-handed 3-10 helix (protein)","right-handed polyproline helix (protein)","                                 left-handed helix with type not specified\n                                  (protein)","                                 left-handed helix with type that does not\n                                  conform to an accepted category (protein)","left-handed alpha helix (protein)","left-handed gamma helix (protein)","left-handed omega helix (protein)","left-handed pi helix (protein)","left-handed 2-7 helix (protein)","left-handed 3-10 helix (protein)","left-handed polyproline helix (protein)","                                 helix with handedness and type not specified\n                                  (nucleic acid)","                                 helix with handedness and type that do not\n                                  conform to an accepted category (nucleic\n                                  acid)","                                 right-handed helix with type not specified\n                                  (nucleic acid)","                                 right-handed helix with type that does not\n                                  conform to an accepted category (nucleic\n                                  acid)","right-handed A helix (nucleic acid)","right-handed B helix (nucleic acid)","right-handed Z helix (nucleic acid)","                                 left-handed helix with type not specified\n                                  (nucleic acid)","                                 left-handed helix with type that does not\n                                  conform to an accepted category (nucleic\n                                  acid)","left-handed A helix (nucleic acid)","left-handed B helix (nucleic acid)","left-handed Z helix (nucleic acid)","turn with type not specified (protein)","                                 turn with type that does not conform to an\n                                  accepted category (protein)","type I turn (protein)","type I prime turn (protein)","type II turn (protein)","type II prime turn (protein)","type III turn (protein)","type III prime turn (protein)","beta strand (protein)"]},"_struct_conf_type.reference":{"_item_description.description":["              A literature reference that defines the criteria used to assign\n               this conformation type and subtype."],"_item.name":["_struct_conf_type.reference"],"_item.category_id":["struct_conf_type"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"struct_conn":{"_category.description":["              Data items in the STRUCT_CONN category record details about\n               the connections between portions of the structure. These can be\n               hydrogen bonds, salt bridges, disulfide bridges and so on.\n\n               The STRUCT_CONN_TYPE records define the criteria used to\n               identify these connections."],"_category.id":["struct_conn"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_conn.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_conn.id\n    _struct_conn.conn_type_id\n    _struct_conn.ptnr1_label_comp_id\n    _struct_conn.ptnr1_label_asym_id\n    _struct_conn.ptnr1_label_seq_id\n    _struct_conn.ptnr1_label_atom_id\n    _struct_conn.ptnr1_role\n    _struct_conn.ptnr1_symmetry\n    _struct_conn.ptnr2_label_comp_id\n    _struct_conn.ptnr2_label_asym_id\n    _struct_conn.ptnr2_label_seq_id\n    _struct_conn.ptnr2_label_atom_id\n    _struct_conn.ptnr2_role\n    _struct_conn.ptnr2_symmetry\n    _struct_conn.details\n      C1  saltbr  ARG  A  87 NZ1 positive 1_555 GLU  A  92  OE1\n          negative 1_555  .\n      C2  hydrog  ARG  B 287 N   donor    1_555 GLY  B 292  O\n          acceptor 1_555  .\n    # - - - - data truncated for brevity - - - -"]},"_struct_conn.conn_type_id":{"_item_description.description":["              This data item is a pointer to _struct_conn_type.id in the\n               STRUCT_CONN_TYPE category."],"_item.name":["_struct_conn.conn_type_id"],"_item.mandatory_code":["yes"]},"_struct_conn.details":{"_item_description.description":["              A description of special aspects of the connection."],"_item.name":["_struct_conn.details"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["disulfide bridge C-S-S-C is highly distorted"]},"_struct_conn.id":{"_item_description.description":["              The value of _struct_conn.id must uniquely identify a record in\n               the STRUCT_CONN list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_conn.id"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["yes"],"_item_type.code":["code"]},"_struct_conn.ptnr1_label_alt_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_conn.ptnr1_label_alt_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr1_label_asym_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr1_label_atom_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_struct_conn.ptnr1_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr1_label_comp_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr1_label_seq_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr1_auth_asym_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr1_auth_atom_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr1_auth_comp_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr1_auth_seq_id":{"_item_description.description":["              A component of the identifier for partner 1 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr1_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr1_role":{"_item_description.description":["              The chemical or structural role of the first partner in\n               the structure connection."],"_item.name":["_struct_conn.ptnr1_role"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_examples.case":["donor","acceptor","negative","positive","metal","metal coordination"]},"_struct_conn.ptnr1_symmetry":{"_item_description.description":["              Describes the symmetry operation that should be applied to the\n               atom set specified by _struct_conn.ptnr1_label* to generate the\n               first partner in the structure connection."],"_item.name":["_struct_conn.ptnr1_symmetry"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["no"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"_struct_conn.ptnr2_label_alt_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_conn.ptnr2_label_alt_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr2_label_asym_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr2_label_atom_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_struct_conn.ptnr2_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr2_label_comp_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr2_label_seq_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_conn.ptnr2_auth_asym_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr2_auth_atom_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr2_auth_comp_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr2_auth_seq_id":{"_item_description.description":["              A component of the identifier for partner 2 of the structure\n               connection.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_conn.ptnr2_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_conn.ptnr2_role":{"_item_description.description":["              The chemical or structural role of the second partner in\n               the structure connection."],"_item.name":["_struct_conn.ptnr2_role"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["no"],"_item_type.code":["uline"],"_item_examples.case":["donor","acceptor","negative","positive","metal","metal coordination"]},"_struct_conn.ptnr2_symmetry":{"_item_description.description":["              Describes the symmetry operation that should be applied to the\n               atom set specified by _struct_conn.ptnr2_label* to generate the\n               second partner in the structure connection."],"_item.name":["_struct_conn.ptnr2_symmetry"],"_item.category_id":["struct_conn"],"_item.mandatory_code":["no"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"struct_conn_type":{"_category.description":["              Data items in the STRUCT_CONN_TYPE category record details\n               about the criteria used to identify interactions between\n               portions of the structure."],"_category.id":["struct_conn_type"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_conn_type.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_conn_type.id\n    _struct_conn_type.criteria\n    _struct_conn_type.reference\n      saltbr\n     'negative to positive distance > 2.5 \\%A, < 3.2 \\%A'      .\n      hydrog\n     'NO distance > 2.5\\%A, < 3.5\\%A, NOC angle < 120 degrees' ."]},"_struct_conn_type.criteria":{"_item_description.description":["              The criteria used to define the interaction."],"_item.name":["_struct_conn_type.criteria"],"_item.category_id":["struct_conn_type"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["O to N distance > 2.5 \\%A, < 3.2 \\%A","authors judgement"]},"_struct_conn_type.id":{"_item_description.description":["              The chemical or structural type of the interaction."],"_item.name":["_struct_conn_type.id","_struct_conn.conn_type_id"],"_item.category_id":["struct_conn_type","struct_conn"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_conn.conn_type_id"],"_item_linked.parent_name":["_struct_conn_type.id"],"_item_type.code":["ucode"],"_item_enumeration.value":["covale","disulf","hydrog","metalc","mismat","saltbr","modres","covale_base","covale_sugar","covale_phosphate"],"_item_enumeration.detail":["covalent bond","disulfide bridge","hydrogen bond","metal coordination","mismatched base pairs","ionic interaction","covalent residue modification","covalent modification of a nucleotide base","covalent modification of a nucleotide sugar","covalent modification of a nucleotide phosphate"]},"_struct_conn_type.reference":{"_item_description.description":["              A reference that specifies the criteria used to define the\n               interaction."],"_item.name":["_struct_conn_type.reference"],"_item.category_id":["struct_conn_type"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"struct_keywords":{"_category.description":["              Data items in the STRUCT_KEYWORDS category specify keywords\n               that describe the chemical structure in this entry."],"_category.id":["struct_keywords"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_keywords.entry_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_keywords.entry_id\n    _struct_keywords.text\n     '5HVP' 'enzyme-inhibitor complex'\n     '5HVP' 'aspartyl protease'\n     '5HVP' 'structure-based drug design'\n     '5HVP' 'static disorder'"]},"_struct_keywords.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_struct_keywords.entry_id"],"_item.mandatory_code":["yes"]},"_struct_keywords.text":{"_item_description.description":["              Keywords describing this structure."],"_item.name":["_struct_keywords.text"],"_item.category_id":["struct_keywords"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["serine protease","inhibited complex","high-resolution refinement"]},"struct_mon_details":{"_category.description":["              Data items in the STRUCT_MON_DETAILS category record details\n               about specifics of calculations summarized in data items in the\n               STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can\n               include the coefficients used in map calculations,\n               the radii used for including points in a calculation and so on."],"_category.id":["struct_mon_details"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_mon_details.entry_id"],"_category_group.id":["inclusive_group","struct_group"]},"_struct_mon_details.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_struct_mon_details.entry_id"],"_item.mandatory_code":["yes"]},"_struct_mon_details.prot_cis":{"_item_description.description":["              An ideal cis peptide bond would have an omega torsion angle of\n               zero. This data item gives the value in degrees by which the\n               observed torsion angle can differ from 0.0 and still be\n               considered cis."],"_item.name":["_struct_mon_details.prot_cis"],"_item.category_id":["struct_mon_details"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"],"_item_examples.case":["30.0"]},"_struct_mon_details.rscc":{"_item_description.description":["              This data item describes the specifics of the calculations that\n               generated the values given in _struct_mon_prot.RSCC_all,\n               _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The\n               coefficients used to calculate the p(o) and p(c) maps should be\n               given as well as the criterion for the inclusion of map grid\n               points in the calculation."],"_item.name":["_struct_mon_details.RSCC"],"_item.category_id":["struct_mon_details"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The map p(o) was calculated with coefficients\n                                  2F(o) - F(c) and with phase alpha(c). F(o)\n                                  are the observed structure-factor amplitudes,\n                                  F(c) are the amplitudes calculated from the\n                                  current model and alpha(c) are the phases\n                                  calculated from the current model.\n                                  The map p(c) was calculated in program O using\n                                  a Gaussian distribution function around the\n                                  atoms in the current model.\n                                  Map grid points within 1.5 A of the\n                                  designated atoms were included in the\n                                  calculation.","                                 The map p(o) was calculated with coefficients\n                                  F(o) and with phase alpha(c). F(o) are the\n                                  observed structure-factor amplitudes, and\n                                  alpha(c) are the phases calculated from the\n                                  current model.\n                                  The map p(c) was calculated with coefficients\n                                  F(c) and with phases alpha(c). F(c) and\n                                  alpha(c) are the structure-factor amplitudes\n                                  and phases, respectively, calculated from the\n                                  current model.\n                                  Map grid points within a van der Waals radius\n                                  of the designated atoms were included in the\n                                  calculation."]},"_struct_mon_details.rsr":{"_item_description.description":["              This data item describes the specifics of the calculations that\n               generated the values given in _struct_mon_prot.RSR_all,\n               _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The\n               coefficients used to calculate the p(o) and p(c) maps should be\n               given as well as the criterion for the inclusion of map grid\n               points in the calculation."],"_item.name":["_struct_mon_details.RSR"],"_item.category_id":["struct_mon_details"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The map p(o) was calculated with coefficients\n                                  2F(o) - F(c) and with phase alpha(c). F(o)\n                                  are the observed structure-factor amplitudes,\n                                  F(c) are the amplitudes calculated from the\n                                  current model and alpha(c) are the phases\n                                  calculated from the current model.\n                                  The map p(c) was calculated in program O using\n                                  a Gaussian distribution function around the\n                                  atoms in the current model.\n                                  Map grid points within 1.5 A of the\n                                  designated atoms were included in the\n                                  calculation.","                                 The map p(o) was calculated with coefficients\n                                  F(o) and with phase alpha(c). F(o) are the\n                                  observed structure-factor amplitudes, and\n                                  alpha(c) are the phases calculated from the\n                                  current model.\n                                  The map p(c) was calculated with coefficients\n                                  F(c) and with phases alpha(c). F(c) and\n                                  alpha(c) are the structure-factor amplitudes\n                                  and phases, respectively, calculated from the\n                                  current model.\n                                  Map grid points within a van der Waals radius\n                                  of the designated atoms were included in the\n                                  calculation."]},"struct_mon_nucl":{"_category.description":["              Data items in the STRUCT_MON_NUCL category record details about\n               structural properties of a nucleic acid when analyzed at the\n               monomer level. Analogous data items for proteins are given in\n               the STRUCT_MON_PROT category. For items where the value of the\n               property depends on the method employed to calculate it,\n               details of the method of calculation are given using data items\n               in the STRUCT_MON_DETAILS category."],"_category.id":["struct_mon_nucl"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_mon_nucl.label_alt_id","_struct_mon_nucl.label_asym_id","_struct_mon_nucl.label_comp_id","_struct_mon_nucl.label_seq_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on NDB structure BDL028."],"_category_examples.case":["\n    loop_\n    _struct_mon_nucl.label_comp_id\n    _struct_mon_nucl.label_seq_id\n    _struct_mon_nucl.label_asym_id\n    _struct_mon_nucl.label_alt_id\n    _struct_mon_nucl.alpha\n    _struct_mon_nucl.beta\n    _struct_mon_nucl.gamma\n    _struct_mon_nucl.delta\n    _struct_mon_nucl.epsilon\n    _struct_mon_nucl.zeta\n    C  1 A .      .      .   29.9  131.9  222.1  174.2\n    G  2 A .  334.0  130.6   33.1  125.6  167.6  270.9\n    T  3 A .  258.2  178.7   101.0 114.6  216.6  259.3\n    #         ---- abbreviated list -----"]},"_struct_mon_nucl.alpha":{"_item_description.description":["              The value in degrees of the backbone torsion angle alpha\n               (O3'-P-O5'-C5')."],"_item.name":["_struct_mon_nucl.alpha"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.auth_asym_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_mon_nucl.auth_comp_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_mon_nucl.auth_seq_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_mon_nucl.beta":{"_item_description.description":["              The value in degrees of the backbone torsion angle beta\n               (P-O5'-C5'-C4')."],"_item.name":["_struct_mon_nucl.beta"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.chi1":{"_item_description.description":["              The value in degrees of the sugar-base torsion angle chi1\n               (O4'-C1'-N1-C2)."],"_item.name":["_struct_mon_nucl.chi1"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.chi2":{"_item_description.description":["              The value in degrees of the sugar-base torsion angle chi2\n               (O4'-C1'-N9-C4)."],"_item.name":["_struct_mon_nucl.chi2"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.delta":{"_item_description.description":["              The value in degrees of the backbone torsion angle delta\n               (C5'-C4'-C3'-O3')."],"_item.name":["_struct_mon_nucl.delta"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.details":{"_item_description.description":["              A description of special aspects of the residue, its\n               conformation, behaviour in refinement, or any other aspect\n               that requires annotation."],"_item.name":["_struct_mon_nucl.details"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_examples.case":["                                 Part of the phosphodiester backbone not in\n                                  density."]},"_struct_mon_nucl.epsilon":{"_item_description.description":["              The value in degrees of the backbone torsion angle epsilon\n               (C4'-C3'-O3'-P)."],"_item.name":["_struct_mon_nucl.epsilon"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.gamma":{"_item_description.description":["              The value in degrees of the backbone torsion angle gamma\n               (O5'-C5'-C4'-C3')."],"_item.name":["_struct_mon_nucl.gamma"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.label_alt_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_mon_nucl.label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_mon_nucl.label_asym_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_mon_nucl.label_comp_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_mon_nucl.label_seq_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_nucl.label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_mon_nucl.mean_b_all":{"_item_description.description":["              The mean value of the isotropic displacement parameter\n               for all atoms in the monomer."],"_item.name":["_struct_mon_nucl.mean_B_all"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.mean_b_base":{"_item_description.description":["              The mean value of the isotropic displacement parameter\n               for atoms in the base moiety of the nucleic acid monomer."],"_item.name":["_struct_mon_nucl.mean_B_base"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.mean_b_phos":{"_item_description.description":["              The mean value of the isotropic displacement parameter\n               for atoms in the phosphate moiety of the nucleic acid monomer."],"_item.name":["_struct_mon_nucl.mean_B_phos"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.mean_b_sugar":{"_item_description.description":["              The mean value of the isotropic displacement parameter\n               for atoms in the sugar moiety of the nucleic acid monomer."],"_item.name":["_struct_mon_nucl.mean_B_sugar"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.nu0":{"_item_description.description":["              The value in degrees of the sugar torsion angle nu0\n               (C4'-O4'-C1'-C2')."],"_item.name":["_struct_mon_nucl.nu0"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.nu1":{"_item_description.description":["              The value in degrees of the sugar torsion angle nu1\n               (O4'-C1'-C2'-C3')."],"_item.name":["_struct_mon_nucl.nu1"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.nu2":{"_item_description.description":["              The value in degrees of the sugar torsion angle nu2\n               (C1'-C2'-C3'-C4')."],"_item.name":["_struct_mon_nucl.nu2"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.nu3":{"_item_description.description":["              The value in degrees of the sugar torsion angle nu3\n               (C2'-C3'-C4'-O4')."],"_item.name":["_struct_mon_nucl.nu3"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.nu4":{"_item_description.description":["              The value in degrees of the sugar torsion angle nu4\n               (C3'-C4'-O4'-C1')."],"_item.name":["_struct_mon_nucl.nu4"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.p":{"_item_description.description":["              P is the phase angle of pseudorotation for five-membered rings.\n               For ribose and deoxyribose sugars in nucleic\n               acids\n                          (tau4 +tau1)-(tau3+tau0)\n               P = ATAN (-------------------------)\n                           2tau2 (sin 36+sin 72)\n\n               If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam,\n               1972).\n\n               Ref: Altona, C. & Sundaralingam, M. (1972).\n               J. Am. Chem. Soc. 94, 8205-8212."],"_item.name":["_struct_mon_nucl.P"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.rscc_all":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms in the\n               nucleic acid monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_nucl.RSCC_all"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rscc_base":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms in the\n               base moiety of the nucleic acid monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_nucl.RSCC_base"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rscc_phos":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms in the\n               phosphate moiety of the nucleic acid monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_nucl.RSCC_phos"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rscc_sugar":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms in the\n               sugar moiety of the nucleic acid monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_nucl.RSCC_sugar"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rsr_all":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the nucleic acid monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_nucl.RSR_all"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rsr_base":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the base moiety of the\n               nucleic acid monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_nucl.RSR_base"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rsr_phos":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the phosphate moiety of the\n               nucleic acid monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_nucl.RSR_phos"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.rsr_sugar":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the sugar moiety of the\n               nucleic acid monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_nucl.RSR_sugar"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_nucl.tau0":{"_item_description.description":["              The value in degrees of the sugar torsion angle tau0\n               (C4'-O4'-C1'-C2')."],"_item.name":["_struct_mon_nucl.tau0"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.tau1":{"_item_description.description":["              The value in degrees of the sugar torsion angle tau1\n               (O4'-C1'-C2'-C3')."],"_item.name":["_struct_mon_nucl.tau1"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.tau2":{"_item_description.description":["              The value in degrees of the sugar torsion angle tau2\n               (C1'-C2'-C3'-C4')."],"_item.name":["_struct_mon_nucl.tau2"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.tau3":{"_item_description.description":["              The value in degrees of the sugar torsion angle tau3\n               (C2'-C3'-C4'-O4')."],"_item.name":["_struct_mon_nucl.tau3"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.tau4":{"_item_description.description":["              The value in degrees of the sugar torsion angle tau4\n               (C3'-C4'-O4'-C1')."],"_item.name":["_struct_mon_nucl.tau4"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.taum":{"_item_description.description":["              The maximum amplitude of puckering. This is derived from the\n               pseudorotation value P and the torsion angles in the ribose\n               ring.\n\n               Tau2= Taum cosP\n               Tau3= Taum cos(P+144)\n               Tau4= Taum cos(P+288)\n               Tau0= Taum cos(P+ 72)\n               Tau1= Taum cos(P+216)"],"_item.name":["_struct_mon_nucl.taum"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_nucl.zeta":{"_item_description.description":["              The value in degrees of the backbone torsion angle zeta\n               (C3'-O3'-P-O5')."],"_item.name":["_struct_mon_nucl.zeta"],"_item.category_id":["struct_mon_nucl"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"struct_mon_prot":{"_category.description":["              Data items in the STRUCT_MON_PROT category record details about\n               structural properties of a protein when analyzed at the monomer\n               level. Analogous data items for nucleic acids are given in the\n               STRUCT_MON_NUCL category. For items where the value of the\n               property depends on the method employed to calculate it,\n               details of the method of calculation are given using data items\n               in the STRUCT_MON_DETAILS category."],"_category.id":["struct_mon_prot"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_mon_prot.label_alt_id","_struct_mon_prot.label_asym_id","_struct_mon_prot.label_comp_id","_struct_mon_prot.label_seq_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for protein NS1.\n                This example provides details for residue ARG 35."],"_category_examples.case":["\n    _struct_mon_prot.label_comp_id    ARG\n    _struct_mon_prot.label_seq_id      35\n    _struct_mon_prot.label_asym_id      A\n    _struct_mon_prot.label_alt_id       .\n    _struct_mon_prot.chi1            -67.9\n    _struct_mon_prot.chi2           -174.7\n    _struct_mon_prot.chi3            -67.7\n    _struct_mon_prot.chi4            -86.3\n    _struct_mon_prot.chi5              4.2\n    _struct_mon_prot.RSCC_all          0.90\n    _struct_mon_prot.RSR_all           0.18\n    _struct_mon_prot.mean_B_all        30.0\n    _struct_mon_prot.mean_B_main       25.0\n    _struct_mon_prot.mean_B_side       35.1\n    _struct_mon_prot.omega            180.1\n    _struct_mon_prot.phi              -60.3\n    _struct_mon_prot.psi              -46.0"]},"_struct_mon_prot.chi1":{"_item_description.description":["              The value in degrees of the side-chain torsion angle chi1, for\n               those residues containing such an angle."],"_item.name":["_struct_mon_prot.chi1"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.chi2":{"_item_description.description":["              The value in degrees of the side-chain torsion angle chi2, for\n               those residues containing such an angle."],"_item.name":["_struct_mon_prot.chi2"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.chi3":{"_item_description.description":["              The value in degrees of the side-chain torsion angle chi3, for\n               those residues containing such an angle."],"_item.name":["_struct_mon_prot.chi3"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.chi4":{"_item_description.description":["              The value in degrees of the side-chain torsion angle chi4, for\n               those residues containing such an angle."],"_item.name":["_struct_mon_prot.chi4"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.chi5":{"_item_description.description":["              The value in degrees of the side-chain torsion angle chi5, for\n               those residues containing such an angle."],"_item.name":["_struct_mon_prot.chi5"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.details":{"_item_description.description":["              A description of special aspects of the residue, its\n               conformation, behaviour in refinement, or any other aspect that\n               requires annotation."],"_item.name":["_struct_mon_prot.details"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_examples.case":["very poor density","                                 The side chain of this density may occupy\n                                  alternative conformations, but alternative\n                                  conformations were not fit in this model.","                                 This residue has a close contact with the\n                                  bound inhibitor, which may account for\n                                  the nonstandard conformation of the side\n                                  chain."]},"_struct_mon_prot.label_alt_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_mon_prot.label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot.label_asym_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot.label_comp_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot.label_seq_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot.auth_asym_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_mon_prot.auth_comp_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_mon_prot.auth_seq_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot.auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_mon_prot.rscc_all":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991),  evaluated over all atoms\n               in the monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_prot.RSCC_all"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.rscc_main":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms\n               in the main chain of the monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_prot.RSCC_main"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.rscc_side":{"_item_description.description":["              The real-space (linear) correlation coefficient RSCC, as\n               described by Jones et al. (1991), evaluated over all atoms\n               in the side chain of the monomer.\n\n                      sum|p~obs~ - <p~obs~>| * sum|p~calc~ - <p~calc~>|\n               RSCC = -------------------------------------------------\n                            [ sum|p~obs~  - <p~obs~> |^2^\n                            * sum|p~calc~ - <p~calc~>|^2^ ]^1/2^\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSCC. < > indicates an average and the\n               sums are taken over all map grid  points near the relevant atoms.\n               The radius for including grid points in the calculation should\n               also be given in _struct_mon_details.RSCC.\n\n               Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M.\n                    (1991). Acta Cryst. A47, 110-119."],"_item.name":["_struct_mon_prot.RSCC_side"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.rsr_all":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_prot.RSR_all"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.rsr_main":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the main chain of the\n               monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_prot.RSR_main"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.rsr_side":{"_item_description.description":["              The real-space residual RSR, as described by Branden & Jones\n               (1990), evaluated over all atoms in the side chain of the\n               monomer.\n\n                     sum|p~obs~ - p~calc~|\n               RSR = ---------------------\n                     sum|p~obs~ + p~calc~|\n\n               p~obs~  = the density in an 'experimental' map\n               p~calc~ = the density in a 'calculated' map\n\n               sum is taken over the specified grid points\n\n               Details of how these maps were calculated should be given\n               in _struct_mon_details.RSR. The sums are taken over all map grid\n               points near the relevant atoms. The radius for including grid\n               points in the calculation should also be given in\n               _struct_mon_details.RSR.\n\n               Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343,\n                    687-689."],"_item.name":["_struct_mon_prot.RSR_side"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.mean_b_all":{"_item_description.description":["              The mean value of the isotropic displacement parameter for all\n               atoms in the monomer."],"_item.name":["_struct_mon_prot.mean_B_all"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.mean_b_main":{"_item_description.description":["              The mean value of the isotropic displacement parameter for atoms\n               in the main chain of the monomer."],"_item.name":["_struct_mon_prot.mean_B_main"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.mean_b_side":{"_item_description.description":["              The mean value of the isotropic displacement parameter for atoms\n               in the side chain of the monomer."],"_item.name":["_struct_mon_prot.mean_B_side"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"]},"_struct_mon_prot.omega":{"_item_description.description":["              The value in degrees of the main-chain torsion angle omega."],"_item.name":["_struct_mon_prot.omega"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.phi":{"_item_description.description":["              The value in degrees of the main-chain torsion angle phi."],"_item.name":["_struct_mon_prot.phi"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"_struct_mon_prot.psi":{"_item_description.description":["              The value in degrees of the main-chain torsion angle psi."],"_item.name":["_struct_mon_prot.psi"],"_item.category_id":["struct_mon_prot"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"]},"struct_mon_prot_cis":{"_category.description":["              Data items in the STRUCT_MON_PROT_CIS category identify\n               monomers that have been found to have the peptide bond in the cis\n               conformation. The criterion used to select residues to be\n               designated as containing cis peptide bonds is given in\n               _struct_mon_details.prot_cis."],"_category.id":["struct_mon_prot_cis"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_mon_prot_cis.label_alt_id","_struct_mon_prot_cis.label_asym_id","_struct_mon_prot_cis.label_comp_id","_struct_mon_prot_cis.label_seq_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield,\n                Profy & Wilson [Science (1994),  264,  82-85]."],"_category_examples.case":["\n    loop_\n    _struct_mon_prot_cis.label_comp_id\n    _struct_mon_prot_cis.label_seq_id\n    _struct_mon_prot_cis.label_asym_id\n    _struct_mon_prot_cis.label_alt_id\n     PRO   8  L .\n     PRO  77  L .\n     PRO  95  L .\n     PRO 141  L .\n     #  -----   abbreviated  -----"]},"_struct_mon_prot_cis.label_alt_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_mon_prot_cis.label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot_cis.label_asym_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot_cis.label_comp_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot_cis.label_seq_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_mon_prot_cis.auth_asym_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_mon_prot_cis.auth_comp_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_mon_prot_cis.auth_seq_id":{"_item_description.description":["              A component of the identifier for the monomer.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_mon_prot_cis.auth_seq_id"],"_item.mandatory_code":["no"]},"struct_ncs_dom":{"_category.description":["              Data items in the STRUCT_NCS_DOM category record information\n               about the domains in an ensemble of domains related by one or\n               more noncrystallographic symmetry operators.\n\n               A domain need not correspond to a complete polypeptide chain;\n               it can be composed of one or more segments in a single chain,\n               or by segments from more than one chain."],"_category.id":["struct_ncs_dom"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ncs_dom.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide, HYP-."],"_category_examples.case":["\n    loop_\n    _struct_ncs_dom.id\n    _struct_ncs_dom.details\n     d1  'Chains A, B, and C'\n     d2  'Chains D, E, and F'"]},"_struct_ncs_dom.details":{"_item_description.description":["              A description of special aspects of the structural elements that\n               comprise a domain in an ensemble of domains related by\n               noncrystallographic symmetry."],"_item.name":["_struct_ncs_dom.details"],"_item.category_id":["struct_ncs_dom"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The loop between residues 18 and 23 in this\n                                  domain interacts with a symmetry-related\n                                  molecule, and thus deviates significantly from\n                                  the noncrystallographic threefold."]},"_struct_ncs_dom.id":{"_item_description.description":["              The value of _struct_ncs_dom.id must uniquely identify a\n               record in the STRUCT_NCS_DOM list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_ncs_dom.id","_struct_ncs_dom_lim.dom_id","_struct_ncs_ens_gen.dom_id_1","_struct_ncs_ens_gen.dom_id_2"],"_item.category_id":["struct_ncs_dom","struct_ncs_dom_lim","struct_ncs_ens_gen","struct_ncs_ens_gen"],"_item.mandatory_code":["yes","yes","yes","yes"],"_item_linked.child_name":["_struct_ncs_dom_lim.dom_id","_struct_ncs_ens_gen.dom_id_1","_struct_ncs_ens_gen.dom_id_2"],"_item_linked.parent_name":["_struct_ncs_dom.id","_struct_ncs_dom.id","_struct_ncs_dom.id"],"_item_type.code":["code"]},"struct_ncs_dom_lim":{"_category.description":["              Data items in the STRUCT_NCS_DOM_LIM category identify the\n               start and end points of polypeptide chain segments\n               that form all or part of a domain in an ensemble of domains\n               related by noncrystallographic symmetry."],"_category.id":["struct_ncs_dom_lim"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ncs_dom_lim.dom_id","_struct_ncs_dom_lim.beg_label_alt_id","_struct_ncs_dom_lim.beg_label_asym_id","_struct_ncs_dom_lim.beg_label_comp_id","_struct_ncs_dom_lim.beg_label_seq_id","_struct_ncs_dom_lim.end_label_alt_id","_struct_ncs_dom_lim.end_label_asym_id","_struct_ncs_dom_lim.end_label_comp_id","_struct_ncs_dom_lim.end_label_seq_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide, HYP-."],"_category_examples.case":["\n    loop_\n    _struct_ncs_dom_lim.dom_id\n    _struct_ncs_dom_lim.beg_label_alt_id\n    _struct_ncs_dom_lim.beg_label_asym_id\n    _struct_ncs_dom_lim.beg_label_comp_id\n    _struct_ncs_dom_lim.beg_label_seq_id\n    _struct_ncs_dom_lim.end_label_alt_id\n    _struct_ncs_dom_lim.end_label_asym_id\n    _struct_ncs_dom_lim.end_label_comp_id\n    _struct_ncs_dom_lim.end_label_seq_id\n     d1   .  A PRO  1  . A GLY  29\n     d1   .  B PRO  31 . B GLY  59\n     d1   .  C PRO  61 . B GLY  89\n     d2   .  D PRO  91 . D GLY 119\n     d2   .  E PRO 121 . E GLY 149\n     d2   .  F PRO 151 . F GLY 179"]},"_struct_ncs_dom_lim.beg_label_alt_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_ncs_dom_lim.beg_label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.beg_label_asym_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.beg_label_comp_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.beg_label_seq_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.beg_auth_asym_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_ncs_dom_lim.beg_auth_comp_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_ncs_dom_lim.beg_auth_seq_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain begins.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.beg_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_ncs_dom_lim.dom_id":{"_item_description.description":["              This data item is a pointer to _struct_ncs_dom.id in the\n               STRUCT_NCS_DOM category."],"_item.name":["_struct_ncs_dom_lim.dom_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.end_label_alt_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_ncs_dom_lim.end_label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.end_label_asym_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.end_label_comp_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.end_label_seq_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_dom_lim.end_auth_asym_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_ncs_dom_lim.end_auth_comp_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_ncs_dom_lim.end_auth_seq_id":{"_item_description.description":["              A component of the identifier for the monomer at which this\n               segment of the domain ends.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_ncs_dom_lim.end_auth_seq_id"],"_item.mandatory_code":["no"]},"struct_ncs_ens":{"_category.description":["              Data items in the STRUCT_NCS_ENS category record information\n               about ensembles of domains related by noncrystallographic\n               symmetry. The point group of the ensemble when taken as a\n               whole may be specified, as well as any special aspects of the\n               ensemble that require description."],"_category.id":["struct_ncs_ens"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ncs_ens.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide, HYP-."],"_category_examples.case":["\n    _struct_ncs_ens.id          en1\n    _struct_ncs_ens.details\n    ; The ensemble represents the pseudo-twofold symmetry\n      between domains d1 and d2.\n    ;"]},"_struct_ncs_ens.details":{"_item_description.description":["              A description of special aspects of the ensemble."],"_item.name":["_struct_ncs_ens.details"],"_item.category_id":["struct_ncs_ens"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The ensemble has a slight translation between\n                                  domains 1 and 4, but overall it can accurately\n                                  be described as point group 222"]},"_struct_ncs_ens.id":{"_item_description.description":["              The value of _struct_ncs_ens.id must uniquely identify a\n               record in the STRUCT_NCS_ENS list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_ncs_ens.id","_struct_ncs_ens_gen.ens_id"],"_item.category_id":["struct_ncs_ens","struct_ncs_ens_gen"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_ncs_ens_gen.ens_id"],"_item_linked.parent_name":["_struct_ncs_ens.id"],"_item_type.code":["code"]},"_struct_ncs_ens.point_group":{"_item_description.description":["              The point group of the ensemble of structural elements related by\n               one or more noncrystallographic symmetry operations. The\n               relationships need not be precise; this data item is intended\n               to give a rough description of the noncrystallographic symmetry\n               relationships."],"_item.name":["_struct_ncs_ens.point_group"],"_item.category_id":["struct_ncs_ens"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["3","422","non-proper"]},"struct_ncs_ens_gen":{"_category.description":["              Data items in the STRUCT_NCS_ENS_GEN category list domains\n               related by a noncrystallographic symmetry operation and\n               identify the operator."],"_category.id":["struct_ncs_ens_gen"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ncs_ens_gen.ens_id","_struct_ncs_ens_gen.dom_id_1","_struct_ncs_ens_gen.dom_id_2","_struct_ncs_ens_gen.oper_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the collagen-like\n                peptide, HYP-."],"_category_examples.case":["\n    _struct_ncs_ens_gen.dom_id_1   d1\n    _struct_ncs_ens_gen.dom_id_2   d2\n    _struct_ncs_ens_gen.ens_id     en1\n    _struct_ncs_ens_gen.oper_id    ncsop1"]},"_struct_ncs_ens_gen.dom_id_1":{"_item_description.description":["              The identifier for the domain that will remain unchanged by the\n               transformation operator.\n\n               This data item is a pointer to _struct_ncs_dom.id in the\n               STRUCT_NCS_DOM category."],"_item.name":["_struct_ncs_ens_gen.dom_id_1"],"_item.mandatory_code":["yes"]},"_struct_ncs_ens_gen.dom_id_2":{"_item_description.description":["              The identifier for the domain that will be transformed by\n               application of the transformation operator.\n\n               This data item is a pointer to _struct_ncs_dom.id in the\n               STRUCT_NCS_DOM category."],"_item.name":["_struct_ncs_ens_gen.dom_id_2"],"_item.mandatory_code":["yes"]},"_struct_ncs_ens_gen.ens_id":{"_item_description.description":["              This data item is a pointer to _struct_ncs_ens.id in the\n               STRUCT_NCS_ENS category."],"_item.name":["_struct_ncs_ens_gen.ens_id"],"_item.mandatory_code":["yes"]},"_struct_ncs_ens_gen.oper_id":{"_item_description.description":["              This data item is a pointer to _struct_ncs_oper.id in the\n               STRUCT_NCS_OPER category."],"_item.name":["_struct_ncs_ens_gen.oper_id"],"_item.mandatory_code":["yes"]},"struct_ncs_oper":{"_category.description":["              Data items in the STRUCT_NCS_OPER category describe the\n               noncrystallographic symmetry operations.\n\n               Each operator is specified as a matrix and a subsequent\n               translation vector. Operators need not represent proper\n               rotations."],"_category.id":["struct_ncs_oper"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ncs_oper.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for the protein NS1."],"_category_examples.case":["\n    _struct_ncs_oper.id              ncsop1\n    _struct_ncs_oper.code            given\n    _struct_ncs_oper.matrix[1][1]    0.247\n    _struct_ncs_oper.matrix[1][2]    0.935\n    _struct_ncs_oper.matrix[1][3]    0.256\n    _struct_ncs_oper.matrix[2][1]    0.929\n    _struct_ncs_oper.matrix[2][2]    0.153\n    _struct_ncs_oper.matrix[2][3]    0.337\n    _struct_ncs_oper.matrix[3][1]    0.276\n    _struct_ncs_oper.matrix[3][2]    0.321\n    _struct_ncs_oper.matrix[3][3]   -0.906\n    _struct_ncs_oper.vector[1]      -8.253\n    _struct_ncs_oper.vector[2]     -11.743\n    _struct_ncs_oper.vector[3]      -1.782\n    _struct_ncs_oper.details\n    ; Matrix and translation vector for pseudo-twofold operation.\n    ;"]},"_struct_ncs_oper.code":{"_item_description.description":["              A code to indicate whether this operator describes a\n               relationship between coordinates all of which are given in the\n               data block (in which case the value of code is 'given'), or\n               whether the operator is used to generate new coordinates from\n               those that are given in the data block (in which case the value\n               of code is 'generate')."],"_item.name":["_struct_ncs_oper.code"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_enumeration.value":["given","generate"],"_item_enumeration.detail":["                                 operator relates coordinates given in the\n                                  data block","                                 operator generates new coordinates from\n                                  those given in the data block"]},"_struct_ncs_oper.details":{"_item_description.description":["              A description of special aspects of the noncrystallographic\n               symmetry operator."],"_item.name":["_struct_ncs_oper.details"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The operation is given as a precise threefold\n                                  rotation, despite the fact the best rms\n                                  fit between domain 1 and domain 2 yields a\n                                  rotation of 119.7 degrees and a translation\n                                  of 0.13 angstroms."]},"_struct_ncs_oper.id":{"_item_description.description":["              The value of _struct_ncs_oper.id must uniquely identify a\n               record in the STRUCT_NCS_OPER list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_ncs_oper.id","_struct_ncs_ens_gen.oper_id"],"_item.category_id":["struct_ncs_oper","struct_ncs_ens_gen"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_ncs_ens_gen.oper_id"],"_item_linked.parent_name":["_struct_ncs_oper.id"],"_item_type.code":["code"]},"_struct_ncs_oper.matrix[1][1]":{"_item_description.description":["              The [1][1] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[1][1]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[1][2]":{"_item_description.description":["              The [1][2] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[1][2]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[1][3]":{"_item_description.description":["              The [1][3] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[1][3]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[2][1]":{"_item_description.description":["              The [2][1] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[2][1]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[2][2]":{"_item_description.description":["              The [2][2] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[2][2]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[2][3]":{"_item_description.description":["              The [2][3] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[2][3]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[3][1]":{"_item_description.description":["              The [3][1] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[3][1]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[3][2]":{"_item_description.description":["              The [3][2] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[3][2]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.matrix[3][3]":{"_item_description.description":["              The [3][3] element of the 3x3 matrix component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.matrix[3][3]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_ncs_oper.vector[1]":{"_item_description.description":["              The [1] element of the three-element vector component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.vector[1]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_struct_ncs_oper.vector[2]":{"_item_description.description":["              The [2] element of the three-element vector component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.vector[2]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"_struct_ncs_oper.vector[3]":{"_item_description.description":["              The [3] element of the three-element vector component of a\n               noncrystallographic symmetry operation."],"_item.name":["_struct_ncs_oper.vector[3]"],"_item.category_id":["struct_ncs_oper"],"_item.mandatory_code":["no"],"_item_sub_category.id":["vector"],"_item_type.code":["float"]},"struct_ref":{"_category.description":["              Data items in the STRUCT_REF category allow the author of a\n               data block to relate the entities or biological units\n               described in the data block to information archived in external\n               databases.\n\n               For references to the sequence of a polymer, the value of\n               the data item _struct_ref.seq_align is used to indicate\n               whether the correspondence between the sequence of the entity\n               or biological unit in the data block and the sequence in the\n               referenced database entry is 'complete' or 'partial'. If\n               this value is 'partial', the region (or regions) of the\n               alignment may be delimited using data items in the\n               STRUCT_REF_SEQ category.\n\n               Similarly, the value of _struct_ref.seq_dif is used to indicate\n               whether the two sequences contain point differences. If the\n               value is 'yes', the differences may be identified and annotated\n               using data items in the STRUCT_REF_SEQ_DIF category."],"_category.id":["struct_ref"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ref.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_ref.id\n    _struct_ref.entity_id\n    _struct_ref.biol_id\n    _struct_ref.db_name\n    _struct_ref.db_code\n    _struct_ref.seq_align\n    _struct_ref.seq_dif\n    _struct_ref.details\n      1   1  .  'Genbank'  '12345' 'entire' 'yes' .\n      2   .  2  'PDB'      '1ABC'  .        .\n    ; The structure of the closely related compound,\n      isobutyryl-pepstatin (pepstatin A) in complex with\n      rhizopuspepsin\n    ;"]},"_struct_ref.biol_id":{"_item_description.description":["              This data item is a pointer to _struct_biol.id in the\n               STRUCT_BIOL category."],"_item.name":["_struct_ref.biol_id"],"_item.mandatory_code":["no"]},"_struct_ref.db_code":{"_item_description.description":["              The code for this entity or biological unit or for a closely\n               related entity or biological unit in the named database."],"_item.name":["_struct_ref.db_code"],"_item.category_id":["struct_ref"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["1ABC","ABCDEF"]},"_struct_ref.db_name":{"_item_description.description":["              The name of the database containing reference information about\n               this entity or biological unit."],"_item.name":["_struct_ref.db_name"],"_item.category_id":["struct_ref"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["PDB","CSD","Genbank"]},"_struct_ref.details":{"_item_description.description":["              A description of special aspects of the relationship between\n               the entity or biological unit described in the data block and\n               that in the referenced database entry."],"_item.name":["_struct_ref.details"],"_item.category_id":["struct_ref"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_ref.entity_id":{"_item_description.description":["              This data item is a pointer to _entity.id in the ENTITY category."],"_item.name":["_struct_ref.entity_id"],"_item.mandatory_code":["yes"]},"_struct_ref.id":{"_item_description.description":["              The value of _struct_ref.id must uniquely identify a record\n               in the STRUCT_REF list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_ref.id","_struct_ref_seq.ref_id"],"_item.category_id":["struct_ref","struct_ref_seq"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_ref_seq.ref_id"],"_item_linked.parent_name":["_struct_ref.id"],"_item_type.code":["code"]},"_struct_ref.seq_align":{"_item_description.description":["              A flag to indicate the scope of the alignment between the\n               sequence of the entity or biological unit described in the data\n               block and that in the referenced database entry. 'entire'\n               indicates that alignment spans the entire length of both\n               sequences (although point differences may occur and can be\n               annotated using the data items in the STRUCT_REF_SEQ_DIF\n               category). 'partial' indicates a partial alignment. The region\n               (or regions) of the alignment may be delimited using data items\n               in the STRUCT_REF_SEQ category. This data item may also take\n               the value '.', indicating that the reference is not to a\n               sequence."],"_item.name":["_struct_ref.seq_align"],"_item.category_id":["struct_ref"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["complete","partial",false],"_item_enumeration.detail":["alignment is complete","alignment is partial","reference is not to a sequence"]},"_struct_ref.seq_dif":{"_item_description.description":["              A flag to indicate the presence ('yes') or absence ('no') of\n               point differences between the sequence of the entity or\n               biological unit described in the data block and that in\n               the referenced database entry. This data item may also\n               take the value '.', indicating that the reference is not to a\n               sequence."],"_item.name":["_struct_ref.seq_dif"],"_item.category_id":["struct_ref"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["no","n","yes","y",false],"_item_enumeration.detail":["there are no point differences","abbreviation for \"no\"","there are point difference","abbreviation for \"yes\"","reference is not to a sequence"]},"struct_ref_seq":{"_category.description":["              Data items in the STRUCT_REF_SEQ category provide a mechanism\n               for indicating and annotating a region (or regions) of alignment\n               between the sequence of an entity or biological unit described\n               in the data block and the sequence in the referenced database\n               entry."],"_category.id":["struct_ref_seq"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ref_seq.align_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on the sequence alignment of CHER from M. xantus\n                (36 to 288) and CHER from S. typhimurium (18 to 276)."],"_category_examples.case":["\n    _struct_ref_seq.align_id          alg1\n    _struct_ref_seq.ref_id            seqdb1\n    _struct_ref_seq.seq_align_beg     36\n    _struct_ref_seq.seq_align_end     288\n    _struct_ref_seq.db_align_beg      18\n    _struct_ref_seq.db_align_end      276\n    _struct_ref_seq.details\n    ; The alignment contains 3 gaps larger than 2 residues\n    ;"]},"_struct_ref_seq.align_id":{"_item_description.description":["              The value of _struct_ref_seq.align_id must uniquely identify a\n               record in the STRUCT_REF_SEQ list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_ref_seq.align_id","_struct_ref_seq_dif.align_id"],"_item.category_id":["struct_ref_seq","struct_ref_seq_dif"],"_item.mandatory_code":["yes","yes"],"_item_linked.child_name":["_struct_ref_seq_dif.align_id"],"_item_linked.parent_name":["_struct_ref_seq.align_id"],"_item_type.code":["code"]},"_struct_ref_seq.db_align_beg":{"_item_description.description":["              The sequence position in the referenced database entry\n               at which the alignment begins."],"_item.name":["_struct_ref_seq.db_align_beg"],"_item.mandatory_code":["yes"],"_item_type.code":["int"]},"_struct_ref_seq.db_align_end":{"_item_description.description":["              The sequence position in the referenced database entry\n               at which the alignment ends."],"_item.name":["_struct_ref_seq.db_align_end"],"_item.mandatory_code":["yes"],"_item_type.code":["int"]},"_struct_ref_seq.details":{"_item_description.description":["              A description of special aspects of the sequence alignment."],"_item.name":["_struct_ref_seq.details"],"_item.category_id":["struct_ref_seq"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_ref_seq.ref_id":{"_item_description.description":["              This data item is a pointer to _struct_ref.id in the\n               STRUCT_REF category."],"_item.name":["_struct_ref_seq.ref_id"],"_item.mandatory_code":["yes"]},"_struct_ref_seq.seq_align_beg":{"_item_description.description":["              The sequence position in the entity or biological unit described\n                in the data block at which the alignment begins.\n\n               This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_struct_ref_seq.seq_align_beg"],"_item.mandatory_code":["yes"]},"_struct_ref_seq.seq_align_end":{"_item_description.description":["              The sequence position in the entity or biological unit described\n               in the data block at which the alignment ends.\n\n               This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_struct_ref_seq.seq_align_end"],"_item.mandatory_code":["yes"]},"struct_ref_seq_dif":{"_category.description":["              Data items in the STRUCT_REF_SEQ_DIF category provide a\n               mechanism for indicating and annotating point differences\n               between the sequence of the entity or biological unit described\n               in the data block and the sequence of the referenced database\n               entry."],"_category.id":["struct_ref_seq_dif"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_ref_seq_dif.align_id","_struct_ref_seq_dif.seq_num"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on laboratory records for CAP-DNA complex."],"_category_examples.case":["\n    _struct_ref_seq_dif.align_id    algn2\n    _struct_ref_seq_dif.seq_num     181\n    _struct_ref_seq_dif.db_mon_id   GLU\n    _struct_ref_seq_dif.mon_id      PHE\n    _struct_ref_seq_dif.details\n    ; A point mutation was introduced in the CAP at position 181\n      substituting PHE for GLU.\n    ;"]},"_struct_ref_seq_dif.align_id":{"_item_description.description":["              This data item is a pointer to _struct_ref_seq.align_id in\n               the STRUCT_REF_SEQ  category."],"_item.name":["_struct_ref_seq_dif.align_id"],"_item.mandatory_code":["yes"]},"_struct_ref_seq_dif.db_mon_id":{"_item_description.description":["              The monomer type found at this position in the referenced\n               database entry.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_struct_ref_seq_dif.db_mon_id"],"_item.mandatory_code":["yes"]},"_struct_ref_seq_dif.details":{"_item_description.description":["              A description of special aspects of the point differences\n               between the sequence of the entity or biological unit described\n               in the data block and that in the referenced database entry."],"_item.name":["_struct_ref_seq_dif.details"],"_item.category_id":["struct_ref_seq_dif"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_ref_seq_dif.mon_id":{"_item_description.description":["              The monomer type found at this position in the sequence of\n               the entity or biological unit described in this data block.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_struct_ref_seq_dif.mon_id"],"_item.mandatory_code":["yes"]},"_struct_ref_seq_dif.seq_num":{"_item_description.description":["              This data item is a pointer to _entity_poly_seq.num in the\n               ENTITY_POLY_SEQ category."],"_item.name":["_struct_ref_seq_dif.seq_num"],"_item.mandatory_code":["yes"]},"struct_sheet":{"_category.description":["              Data items in the STRUCT_SHEET category record details about\n               the beta-sheets."],"_category.id":["struct_sheet"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_sheet.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - simple beta-barrel.\n\nN  O    N  O    N  O    N  O    N  O    N  O\n 10--11--12--13--14--15--16--17--18--19--20  strand_a\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n 30--31--32--33--34--35--36--37--38--39--40  strand_b\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n 50--51--52--53--54--55--56--57--58--59--60  strand_c\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n 70--71--72--73--74--75--76--77--78--79--80  strand_d\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n 90--91--92--93--94--95--96--97--98--99-100  strand_e\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n110-111-112-113-114-115-116-117-118-119-120  strand_f\n    N  O    N  O    N  O    N  O    N  O\n    /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n130-131-132-133-134-135-136-137-138-139-140  strand_g\n     N  O    N  O    N  O    N  O    N  O\n   /  \\    /  \\    /  \\    /  \\    /  \\\nN  O    N  O    N  O    N  O    N  O    N  O\n150-151-152-153-154-155-156-157-158-159-160  strand_h\n     N  O    N  O    N  O    N  O    N  O\n   /  \\    /  \\    /  \\    /  \\    /  \\","\n    Example 2 - five stranded mixed-sense sheet with one two-piece strand.\n\n      N  O    N  O    N  O    N  O\n  -10--11--12--13--14--15--16--17--18->  strand_a\n  N  O    N  O    N  O    N  O    N  O\n  |  |    |  |    |  |    |  |    |  |\n  O  N    O  N    O  N    O  N    O  N\n<-119-118-117-116-115-114-113-112-111-110-  strand_b\n      O  N    O  N    O  N    O  N    O  N\n          \\  /   \\   /   \\   /   \\   /   \\\n          O  N    O  N    O  N    O  N    O  N    O  N\n         <-41--40--39--38--37--36--35--34--33--32--31--30-  strand_c\n              O  N    O  N    O  N    O  N    O  N    O  N\n              |  |    |  |    |  |    |  |    |  |    |  |\n              N  O    N  O    N  O    N  O    N  O    N  O\n   strand_d1  -50--51--52->   -90--91--92--93--95--95--96--97->  strand_d2\n                  N  O            N  O    N  O    N  O    N  O\n                  |  |    |  |    |  |    |  |    |  |    |  |\n                  O  N    O  N    O  N    O  N    O  N    O  N\n                 <-80--79--78--77--76--75--74--73--72--71--70-   strand_e\n                      O  N    O  N    O  N    O  N    O  N"],"_category_examples.case":["\n    _struct_sheet.id                sheet_1\n    _struct_sheet.type             'beta-barrel'\n    _struct_sheet.number_strands    8\n    _struct_sheet.details           .","\n    _struct_sheet.id                sheet_2\n    _struct_sheet.type             'five stranded, mixed-sense'\n    _struct_sheet.number_strands    5\n    _struct_sheet.details          'strand_d is in two pieces'"]},"_struct_sheet.details":{"_item_description.description":["              A description of special aspects of the beta-sheet."],"_item.name":["_struct_sheet.details"],"_item.category_id":["struct_sheet"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_sheet.id":{"_item_description.description":["              The value of _struct_sheet.id must uniquely identify a record in\n               the STRUCT_SHEET list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_sheet.id","_struct_sheet_hbond.sheet_id","_struct_sheet_order.sheet_id","_struct_sheet_range.sheet_id","_struct_sheet_topology.sheet_id"],"_item.category_id":["struct_sheet","struct_sheet_hbond","struct_sheet_order","struct_sheet_range","struct_sheet_topology"],"_item.mandatory_code":["yes","yes","yes","yes","yes"],"_item_linked.child_name":["_struct_sheet_hbond.sheet_id","_struct_sheet_order.sheet_id","_struct_sheet_range.sheet_id","_struct_sheet_topology.sheet_id"],"_item_linked.parent_name":["_struct_sheet.id","_struct_sheet.id","_struct_sheet.id","_struct_sheet.id"],"_item_type.code":["code"]},"_struct_sheet.number_strands":{"_item_description.description":["            The number of strands in the sheet. If a given range of residues\n             bulges out from the strands, it is still counted as one strand.\n             If a strand is composed of two different regions of polypeptide,\n             it is still counted as one strand, as long as the proper hydrogen-\n             bonding connections are made to adjacent strands."],"_item.name":["_struct_sheet.number_strands"],"_item.category_id":["struct_sheet"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_struct_sheet.type":{"_item_description.description":["              A simple descriptor for the type of the sheet."],"_item.name":["_struct_sheet.type"],"_item.category_id":["struct_sheet"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["jelly-roll","Rossmann fold","beta barrel"]},"struct_sheet_hbond":{"_category.description":["              Data items in the STRUCT_SHEET_HBOND category record details\n               about the hydrogen bonding between residue ranges in a beta-\n               sheet. It is necessary to treat hydrogen bonding independently\n               of the designation of ranges, because the hydrogen bonding may\n               begin in different places for the interactions of a given strand\n               with the one preceding it and the one following it in the sheet."],"_category.id":["struct_sheet_hbond"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_sheet_hbond.sheet_id","_struct_sheet_hbond.range_id_1","_struct_sheet_hbond.range_id_2"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - simple beta-barrel.","\n    Example 2 - five stranded mixed-sense sheet with one two-piece strand."],"_category_examples.case":["\n    loop_\n    _struct_sheet_hbond.sheet_id\n    _struct_sheet_hbond.range_id_1\n    _struct_sheet_hbond.range_id_2\n    _struct_sheet_hbond.range_1_beg_label_seq_id\n    _struct_sheet_hbond.range_1_beg_label_atom_id\n    _struct_sheet_hbond.range_2_beg_label_seq_id\n    _struct_sheet_hbond.range_2_beg_label_atom_id\n    _struct_sheet_hbond.range_1_end_label_seq_id\n    _struct_sheet_hbond.range_1_end_label_atom_id\n    _struct_sheet_hbond.range_2_end_label_seq_id\n    _struct_sheet_hbond.range_2_end_label_atom_id\n     sheet_1  strand_a  strand_b   11  N   30  O   19  O   40  N\n     sheet_1  strand_b  strand_c   31  N   50  O   39  O   60  N\n     sheet_1  strand_c  strand_d   51  N   70  O   59  O   80  N\n     sheet_1  strand_d  strand_e   71  N   90  O   89  O  100  N\n     sheet_1  strand_e  strand_f   91  N  110  O   99  O  120  N\n     sheet_1  strand_f  strand_g  111  N  130  O  119  O  140  N\n     sheet_1  strand_g  strand_h  131  N  150  O  139  O  160  N\n     sheet_1  strand_h  strand_a  151  N   10  O  159  O  180  N","\n    loop_\n    _struct_sheet_hbond.sheet_id\n    _struct_sheet_hbond.range_id_1\n    _struct_sheet_hbond.range_id_2\n    _struct_sheet_hbond.range_1_beg_label_seq_id\n    _struct_sheet_hbond.range_1_beg_label_atom_id\n    _struct_sheet_hbond.range_2_beg_label_seq_id\n    _struct_sheet_hbond.range_2_beg_label_atom_id\n    _struct_sheet_hbond.range_1_end_label_seq_id\n    _struct_sheet_hbond.range_1_end_label_atom_id\n    _struct_sheet_hbond.range_2_end_label_seq_id\n    _struct_sheet_hbond.range_2_end_label_atom_id\n     sheet_2  strand_a   strand_b    20  N  119  O  18  O  111  N\n     sheet_2  strand_b   strand_c   110  N   33  O 118  N   41  O\n     sheet_2  strand_c   strand_d1   38  N   52  O  40  O   50  N\n     sheet_2  strand_c   strand_d2   30  N   96  O  36  O   90  N\n     sheet_2  strand_d1  strand_e    51  N   80  O  51  O   80  N\n     sheet_2  strand_d2  strand_e    91  N   76  O  97  O   70  N"]},"_struct_sheet_hbond.range_1_beg_label_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_beg_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_1_beg_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_beg_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_1_end_label_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_end_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_1_end_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_end_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_2_beg_label_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_beg_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_2_beg_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_beg_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_2_end_label_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.label_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_end_label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_2_end_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_end_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_1_beg_auth_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_beg_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_1_beg_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_beg_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_1_end_auth_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_end_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_1_end_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the first\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_1_end_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_2_beg_auth_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_beg_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_2_beg_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the first hydrogen bond between two residue ranges\n               in a sheet.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_beg_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_2_end_auth_atom_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_end_auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_2_end_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue for the second\n               partner of the last hydrogen bond between two residue ranges in\n               a sheet.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_hbond.range_2_end_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_hbond.range_id_1":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_hbond.range_id_1"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.range_id_2":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_hbond.range_id_2"],"_item.mandatory_code":["yes"]},"_struct_sheet_hbond.sheet_id":{"_item_description.description":["              This data item is a pointer to _struct_sheet.id in the\n               STRUCT_SHEET category."],"_item.name":["_struct_sheet_hbond.sheet_id"],"_item.mandatory_code":["yes"]},"struct_sheet_order":{"_category.description":["              Data items in the STRUCT_SHEET_ORDER category record details\n               about the order of the residue ranges that form a beta-sheet.\n               All order links are pairwise and the specified pairs are\n               assumed to be adjacent to one another in the sheet. These data\n               items are an alternative to the STRUCT_SHEET_TOPOLOGY data\n               items and they allow all manner of sheets to be described."],"_category.id":["struct_sheet_order"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_sheet_order.sheet_id","_struct_sheet_order.range_id_1","_struct_sheet_order.range_id_2"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - simple beta-barrel.","\n    Example 2 - five stranded mixed-sense sheet with one two-piece strand."],"_category_examples.case":["\n    loop_\n    _struct_sheet_order.sheet_id\n    _struct_sheet_order.range_id_1\n    _struct_sheet_order.range_id_2\n    _struct_sheet_order.offset\n    _struct_sheet_order.sense\n     sheet_1  strand_a  strand_b  +1  parallel\n     sheet_1  strand_b  strand_c  +1  parallel\n     sheet_1  strand_c  strand_d  +1  parallel\n     sheet_1  strand_d  strand_e  +1  parallel\n     sheet_1  strand_e  strand_f  +1  parallel\n     sheet_1  strand_f  strand_g  +1  parallel\n     sheet_1  strand_g  strand_h  +1  parallel\n     sheet_1  strand_h  strand_a  +1  parallel","\n    loop_\n    _struct_sheet_order.sheet_id\n    _struct_sheet_order.range_id_1\n    _struct_sheet_order.range_id_2\n    _struct_sheet_order.offset\n    _struct_sheet_order.sense\n     sheet_2  strand_a   strand_b    +1 anti-parallel\n     sheet_2  strand_b   strand_c    +1 parallel\n     sheet_2  strand_c   strand_d1   +1 anti-parallel\n     sheet_2  strand_c   strand_d2   +1 anti-parallel\n     sheet_2  strand_d1  strand_e    +1 anti-parallel\n     sheet_2  strand_d2  strand_e    +1 anti-parallel"]},"_struct_sheet_order.offset":{"_item_description.description":["              Designates the relative position in the sheet, plus or minus, of\n               the second residue range to the first."],"_item.name":["_struct_sheet_order.offset"],"_item.category_id":["struct_sheet_order"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_struct_sheet_order.range_id_1":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_order.range_id_1"],"_item.mandatory_code":["yes"]},"_struct_sheet_order.range_id_2":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_order.range_id_2"],"_item.mandatory_code":["yes"]},"_struct_sheet_order.sense":{"_item_description.description":["              A flag to indicate whether the two designated residue ranges are\n               parallel or antiparallel to one another."],"_item.name":["_struct_sheet_order.sense"],"_item.category_id":["struct_sheet_order"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["parallel","anti-parallel"]},"_struct_sheet_order.sheet_id":{"_item_description.description":["              This data item is a pointer to _struct_sheet.id in the\n               STRUCT_SHEET category."],"_item.name":["_struct_sheet_order.sheet_id"],"_item.mandatory_code":["yes"]},"struct_sheet_range":{"_category.description":["              Data items in the STRUCT_SHEET_RANGE category record details\n               about the residue ranges that form a beta-sheet. Residues are\n               included in a range if they made beta-sheet-type hydrogen-bonding\n               interactions with at least one adjacent strand and if there are\n               at least two residues in the range."],"_category.id":["struct_sheet_range"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_sheet_range.sheet_id","_struct_sheet_range.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - simple beta-barrel.","\n    Example 2 - five stranded mixed-sense sheet with one two-piece strand."],"_category_examples.case":["\n    loop_\n    _struct_sheet_range.sheet_id\n    _struct_sheet_range.id\n    _struct_sheet_range.beg_label_comp_id\n    _struct_sheet_range.beg_label_asym_id\n    _struct_sheet_range.beg_label_seq_id\n    _struct_sheet_range.end_label_comp_id\n    _struct_sheet_range.end_label_asym_id\n    _struct_sheet_range.end_label_seq_id\n    _struct_sheet_range.symmetry\n     sheet_1  strand_a  ala  A   20  ala  A   30  1_555\n     sheet_1  strand_b  ala  A   40  ala  A   50  1_555\n     sheet_1  strand_c  ala  A   60  ala  A   70  1_555\n     sheet_1  strand_d  ala  A   80  ala  A   90  1_555\n     sheet_1  strand_e  ala  A  100  ala  A  110  1_555\n     sheet_1  strand_f  ala  A  120  ala  A  130  1_555\n     sheet_1  strand_g  ala  A  140  ala  A  150  1_555\n     sheet_1  strand_h  ala  A  160  ala  A  170  1_555","\n    loop_\n    _struct_sheet_range.sheet_id\n    _struct_sheet_range.id\n    _struct_sheet_range.beg_label_comp_id\n    _struct_sheet_range.beg_label_asym_id\n    _struct_sheet_range.beg_label_seq_id\n    _struct_sheet_range.end_label_comp_id\n    _struct_sheet_range.end_label_asym_id\n    _struct_sheet_range.end_label_seq_id\n    _struct_sheet_range.symmetry\n     sheet_2  strand_a   ala  A  10  ala  A  18  1_555\n     sheet_2  strand_b   ala  A 110  ala  A 119  1_555\n     sheet_2  strand_c   ala  A  30  ala  A  41  1_555\n     sheet_2  strand_d1  ala  A  50  ala  A  52  1_555\n     sheet_2  strand_d2  ala  A  90  ala  A  97  1_555\n     sheet_2  strand_e   ala  A  70  ala  A  80  1_555"]},"_struct_sheet_range.beg_label_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _struct_asym.id in the\n               STRUCT_ASYM category."],"_item.name":["_struct_sheet_range.beg_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.beg_label_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_struct_sheet_range.beg_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.beg_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.beg_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.end_label_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _struct_asym.id in the\n               STRUCT_ASYM category."],"_item.name":["_struct_sheet_range.end_label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.end_label_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _chem_comp.id in the CHEM_COMP\n               category."],"_item.name":["_struct_sheet_range.end_label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.end_label_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.end_label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.beg_auth_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.beg_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.beg_auth_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _atom_site.auth_comp_id in\n               the ATOM_SITE category."],"_item.name":["_struct_sheet_range.beg_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.beg_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range begins.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.beg_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.end_auth_asym_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category.\n"],"_item.name":["_struct_sheet_range.end_auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.end_auth_comp_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.end_auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.end_auth_seq_id":{"_item_description.description":["              A component of the identifier for the residue at which the\n               beta-sheet range ends.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_sheet_range.end_auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_sheet_range.id":{"_item_description.description":["              The value of _struct_sheet_range.id must uniquely identify a\n               range in a given sheet in the STRUCT_SHEET_RANGE list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_sheet_range.id","_struct_sheet_hbond.range_id_1","_struct_sheet_hbond.range_id_2","_struct_sheet_order.range_id_1","_struct_sheet_order.range_id_2","_struct_sheet_topology.range_id_1","_struct_sheet_topology.range_id_2"],"_item.category_id":["struct_sheet_range","struct_sheet_hbond","struct_sheet_hbond","struct_sheet_order","struct_sheet_order","struct_sheet_topology","struct_sheet_topology"],"_item.mandatory_code":["yes","yes","yes","yes","yes","yes","yes"],"_item_linked.child_name":["_struct_sheet_hbond.range_id_1","_struct_sheet_hbond.range_id_2","_struct_sheet_order.range_id_1","_struct_sheet_order.range_id_2","_struct_sheet_topology.range_id_1","_struct_sheet_topology.range_id_2"],"_item_linked.parent_name":["_struct_sheet_range.id","_struct_sheet_range.id","_struct_sheet_range.id","_struct_sheet_range.id","_struct_sheet_range.id","_struct_sheet_range.id"],"_item_type.code":["code"]},"_struct_sheet_range.sheet_id":{"_item_description.description":["              This data item is a pointer to _struct_sheet.id in the\n               STRUCT_SHEET category."],"_item.name":["_struct_sheet_range.sheet_id"],"_item.mandatory_code":["yes"]},"_struct_sheet_range.symmetry":{"_item_description.description":["              Describes the symmetry operation that should be applied to the\n               residues delimited by the start and end designators in\n               order to generate the appropriate strand in this sheet."],"_item.name":["_struct_sheet_range.symmetry"],"_item.category_id":["struct_sheet_range"],"_item.mandatory_code":["no"],"_item_type.code":["symop"]},"struct_sheet_topology":{"_category.description":["              Data items in the STRUCT_SHEET_TOPOLOGY category record details\n               about the topology of the residue ranges that form a beta-sheet.\n               All topology links are pairwise and the specified pairs are\n               assumed to be successive in the amino-acid sequence. These\n               data items are useful in describing various simple and complex\n               folds, but they become inadequate when the strands in the sheet\n               come from more than one chain. The\n               STRUCT_SHEET_ORDER data items can be used to describe\n               single- and multiple-chain-containing sheets."],"_category.id":["struct_sheet_topology"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_sheet_topology.sheet_id","_struct_sheet_topology.range_id_1","_struct_sheet_topology.range_id_2"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - simple beta-barrel.","\n    Example 2 - five stranded mixed-sense sheet with one two-piece strand."],"_category_examples.case":["\n    loop_\n    _struct_sheet_topology.sheet_id\n    _struct_sheet_topology.range_id_1\n    _struct_sheet_topology.range_id_2\n    _struct_sheet_topology.offset\n    _struct_sheet_topology.sense\n     sheet_1  strand_a  strand_b  +1  parallel\n     sheet_1  strand_b  strand_c  +1  parallel\n     sheet_1  strand_c  strand_d  +1  parallel\n     sheet_1  strand_d  strand_e  +1  parallel\n     sheet_1  strand_e  strand_f  +1  parallel\n     sheet_1  strand_f  strand_g  +1  parallel\n     sheet_1  strand_g  strand_h  +1  parallel\n     sheet_1  strand_h  strand_a  +1  parallel","\n    loop_\n    _struct_sheet_topology.sheet_id\n    _struct_sheet_topology.range_id_1\n    _struct_sheet_topology.range_id_2\n    _struct_sheet_topology.offset\n    _struct_sheet_topology.sense\n     sheet_2  strand_a   strand_c    +2 anti-parallel\n     sheet_2  strand_c   strand_d1   +1 anti-parallel\n     sheet_2  strand_d1  strand_e    +1 anti-parallel\n     sheet_2  strand_e   strand_d2   -1 anti-parallel\n     sheet_2  strand_d2  strand_b    -2 anti-parallel"]},"_struct_sheet_topology.offset":{"_item_description.description":["              Designates the relative position in the sheet, plus or minus, of\n               the second residue range to the first."],"_item.name":["_struct_sheet_topology.offset"],"_item.category_id":["struct_sheet_topology"],"_item.mandatory_code":["no"],"_item_type.code":["int"]},"_struct_sheet_topology.range_id_1":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_topology.range_id_1"],"_item.mandatory_code":["yes"]},"_struct_sheet_topology.range_id_2":{"_item_description.description":["              This data item is a pointer to _struct_sheet_range.id in\n               the STRUCT_SHEET_RANGE category."],"_item.name":["_struct_sheet_topology.range_id_2"],"_item.mandatory_code":["yes"]},"_struct_sheet_topology.sense":{"_item_description.description":["              A flag to indicate whether the two designated residue ranges are\n               parallel or antiparallel to one another."],"_item.name":["_struct_sheet_topology.sense"],"_item.category_id":["struct_sheet_topology"],"_item.mandatory_code":["no"],"_item_type.code":["ucode"],"_item_enumeration.value":["parallel","anti-parallel"]},"_struct_sheet_topology.sheet_id":{"_item_description.description":["              This data item is a pointer to _struct_sheet.id in the\n               STRUCT_SHEET category."],"_item.name":["_struct_sheet_topology.sheet_id"],"_item.mandatory_code":["yes"]},"struct_site":{"_category.description":["              Data items in the STRUCT_SITE category record details about\n               portions of the structure that contribute to structurally\n               relevant sites (e.g. active sites, substrate-binding subsites,\n               metal-coordination sites)."],"_category.id":["struct_site"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_site.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_site.id\n    _struct_site.details\n     'P2 site C'\n    ; residues with a contact < 3.7 \\%A to an atom in the P2\n      moiety of the inhibitor in the conformation with\n      _struct_asym.id = C\n    ;\n     'P2 site D'\n    ; residues with a contact < 3.7 \\%A to an atom in the P1\n      moiety of the inhibitor in the conformation with\n      _struct_asym.id = D)\n    ;"]},"_struct_site.details":{"_item_description.description":["              A description of special aspects of the site."],"_item.name":["_struct_site.details"],"_item.category_id":["struct_site"],"_item.mandatory_code":["no"],"_item_type.code":["text"]},"_struct_site.id":{"_item_description.description":["              The value of _struct_site.id must uniquely identify a record in\n               the STRUCT_SITE list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_site.id","_struct_site_gen.site_id","_struct_site_keywords.site_id","_struct_site_view.site_id"],"_item.category_id":["struct_site","struct_site_gen","struct_site_keywords","struct_site_view"],"_item.mandatory_code":["yes","yes","yes","yes"],"_item_linked.child_name":["_struct_site_gen.site_id","_struct_site_keywords.site_id","_struct_site_view.site_id"],"_item_linked.parent_name":["_struct_site.id","_struct_site.id","_struct_site.id"],"_item_type.code":["line"]},"struct_site_gen":{"_category.description":["              Data items in the STRUCT_SITE_GEN category record details about\n               the generation of portions of the structure that contribute to\n               structurally relevant sites."],"_category.id":["struct_site_gen"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_site_gen.id","_struct_site_gen.site_id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_site_gen.id\n    _struct_site_gen.site_id\n    _struct_site_gen.label_comp_id\n    _struct_site_gen.label_asym_id\n    _struct_site_gen.label_seq_id\n    _struct_site_gen.symmetry\n    _struct_site_gen.details\n      1  1  VAL  A   32  1_555  .\n      2  1  ILE  A   47  1_555  .\n      3  1  VAL  A   82  1_555  .\n      4  1  ILE  A   84  1_555  .\n      5  2  VAL  B  232  1_555  .\n      6  2  ILE  B  247  1_555  .\n      7  2  VAL  B  282  1_555  .\n      8  2  ILE  B  284  1_555  ."]},"_struct_site_gen.details":{"_item_description.description":["              A description of special aspects of the symmetry generation of\n               this portion of the structural site."],"_item.name":["_struct_site_gen.details"],"_item.category_id":["struct_site_gen"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The zinc atom lies on a special position;\n                                  application of symmetry elements to generate\n                                  the insulin hexamer will generate excess zinc\n                                  atoms, which must be removed by hand."]},"_struct_site_gen.id":{"_item_description.description":["              The value of _struct_site_gen.id must uniquely identify a record\n               in the STRUCT_SITE_GEN list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_site_gen.id"],"_item.category_id":["struct_site_gen"],"_item.mandatory_code":["yes"],"_item_type.code":["line"]},"_struct_site_gen.label_alt_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_sites_alt.id in the\n               ATOM_SITES_ALT category."],"_item.name":["_struct_site_gen.label_alt_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.label_asym_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.label_asym_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.label_atom_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _chem_comp_atom.atom_id in the\n               CHEM_COMP_ATOM category."],"_item.name":["_struct_site_gen.label_atom_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.label_comp_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.label_comp_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.label_seq_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.label_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.label_seq_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.auth_asym_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_asym_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.auth_asym_id"],"_item.mandatory_code":["no"]},"_struct_site_gen.auth_atom_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_atom_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.auth_atom_id"],"_item.mandatory_code":["no"]},"_struct_site_gen.auth_comp_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_comp_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.auth_comp_id"],"_item.mandatory_code":["no"]},"_struct_site_gen.auth_seq_id":{"_item_description.description":["              A component of the identifier for participants in the site.\n\n               This data item is a pointer to _atom_site.auth_seq_id in the\n               ATOM_SITE category."],"_item.name":["_struct_site_gen.auth_seq_id"],"_item.mandatory_code":["no"]},"_struct_site_gen.site_id":{"_item_description.description":["              This data item is a pointer to _struct_site.id in the STRUCT_SITE\n               category."],"_item.name":["_struct_site_gen.site_id"],"_item.mandatory_code":["yes"]},"_struct_site_gen.symmetry":{"_item_description.description":["              Describes the symmetry operation that should be applied to the\n               atom set specified by _struct_site_gen.label* to generate a\n               portion of the site."],"_item.name":["_struct_site_gen.symmetry"],"_item.category_id":["struct_site_gen"],"_item.mandatory_code":["no"],"_item_type.code":["symop"],"_item_examples.case":[false,"4","7_645"],"_item_examples.detail":["no symmetry or translation to site","4th symmetry operation applied","7th symm. posn.; +a on x; -b on y"]},"struct_site_keywords":{"_category.description":["              Data items in the STRUCT_SITE_KEYWORDS category record\n               keywords describing the site."],"_category.id":["struct_site_keywords"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_site_keywords.site_id","_struct_site_keywords.text"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _struct_site_keywords.site_id\n    _struct_site_keywords.text\n     'P2 site C'  'binding site'\n     'P2 site C'  'binding pocket'\n     'P2 site C'  'P2 site'\n     'P2 site C'  'P2 pocket'\n     'P2 site D'  'binding site'\n     'P2 site D'  'binding pocket'\n     'P2 site D'  'P2 site'\n     'P2 site D'  'P2 pocket'"]},"_struct_site_keywords.site_id":{"_item_description.description":["              This data item is a pointer to _struct_site.id in the STRUCT_SITE\n               category."],"_item.name":["_struct_site_keywords.site_id"],"_item.mandatory_code":["yes"]},"_struct_site_keywords.text":{"_item_description.description":["              Keywords describing this site."],"_item.name":["_struct_site_keywords.text"],"_item.category_id":["struct_site_keywords"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_examples.case":["active site","binding pocket","Ca coordination"]},"struct_site_view":{"_category.description":["              Data items in the STRUCT_SITE_VIEW category record details\n               about how to draw and annotate an informative view of the\n               site."],"_category.id":["struct_site_view"],"_category.mandatory_code":["no"],"_category_key.name":["_struct_site_view.id"],"_category_group.id":["inclusive_group","struct_group"],"_category_examples.detail":["\n    Example 1 - based on NDB structure GDL001 by Coll, Aymami,\n                Van Der Marel, Van Boom, Rich & Wang\n                [Biochemistry (1989), 28, 310-320]."],"_category_examples.case":["\n    _struct_site_view.id                    1\n    _struct_site_view.rot_matrix[1][1]      0.132\n    _struct_site_view.rot_matrix[1][2]      0.922\n    _struct_site_view.rot_matrix[1][3]     -0.363\n    _struct_site_view.rot_matrix[2][1]      0.131\n    _struct_site_view.rot_matrix[2][2]     -0.380\n    _struct_site_view.rot_matrix[2][3]     -0.916\n    _struct_site_view.rot_matrix[3][1]     -0.982\n    _struct_site_view.rot_matrix[3][2]      0.073\n    _struct_site_view.rot_matrix[3][3]     -0.172\n    _struct_site_view.details\n    ; This view highlights the site of ATAT-Netropsin\n      interaction.\n    ;"]},"_struct_site_view.details":{"_item_description.description":["              A description of special aspects of this view of the\n               site. This data item can be used as a figure legend."],"_item.name":["_struct_site_view.details"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["                                 The active site has been oriented with the\n                                  specificity pocket on the right and the active\n                                  site machinery on the left."]},"_struct_site_view.id":{"_item_description.description":["              The value of _struct_site_view.id must uniquely identify a\n               record in the STRUCT_SITE_VIEW list.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_struct_site_view.id"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["yes"],"_item_type.code":["line"],"_item_examples.case":["Figure 1","unliganded enzyme","view down enzyme active site"]},"_struct_site_view.rot_matrix[1][1]":{"_item_description.description":["              The [1][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[1][1]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[1][2]":{"_item_description.description":["              The [1][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[1][2]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[1][3]":{"_item_description.description":["              The [1][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[1][3]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[2][1]":{"_item_description.description":["              The [2][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[2][1]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[2][2]":{"_item_description.description":["              The [2][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[2][2]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[2][3]":{"_item_description.description":["              The [2][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[2][3]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[3][1]":{"_item_description.description":["              The [3][1] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[3][1]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[3][2]":{"_item_description.description":["              The [3][2] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category to an orientation useful for\n               visualizing the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[3][2]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.rot_matrix[3][3]":{"_item_description.description":["              The [3][3] element of the matrix used to rotate the subset of the\n               Cartesian coordinates in the ATOM_SITE category identified in the\n               STRUCT_SITE_GEN category an orientation useful for visualizing\n               the site. The conventions used in the rotation are\n               described in _struct_site_view.details.\n\n               |x'|                         |11 12 13| |x|\n               |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~\n               |z'|                         |31 32 33| |z|"],"_item.name":["_struct_site_view.rot_matrix[3][3]"],"_item.category_id":["struct_site_view"],"_item.mandatory_code":["no"],"_item_sub_category.id":["matrix"],"_item_type.code":["float"]},"_struct_site_view.site_id":{"_item_description.description":["              This data item is a pointer to _struct_site.id in the STRUCT_SITE\n               category."],"_item.name":["_struct_site_view.site_id"],"_item.mandatory_code":["yes"]},"symmetry":{"_category.description":["              Data items in the SYMMETRY category record details about the\n               space-group symmetry."],"_category.id":["symmetry"],"_category.mandatory_code":["no"],"_category_key.name":["_symmetry.entry_id"],"_category_group.id":["inclusive_group","symmetry_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    _symmetry.entry_id                     '5HVP'\n    _symmetry.cell_setting                 orthorhombic\n    _symmetry.Int_Tables_number            18\n    _symmetry.space_group_name_H-M         'P 21 21 2'"]},"_symmetry.entry_id":{"_item_description.description":["              This data item is a pointer to _entry.id in the ENTRY category."],"_item.name":["_symmetry.entry_id"],"_item.mandatory_code":["yes"]},"_symmetry.cell_setting":{"_item_description.description":["              The cell settings for this space-group symmetry."],"_item.name":["_symmetry.cell_setting"],"_item.category_id":["symmetry"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_symmetry_cell_setting"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["ucode"],"_item_enumeration.value":["triclinic","monoclinic","orthorhombic","tetragonal","rhombohedral","trigonal","hexagonal","cubic"]},"_symmetry.int_tables_number":{"_item_description.description":["              Space-group number from International Tables for Crystallography\n               Vol. A (2002)."],"_item.name":["_symmetry.Int_Tables_number"],"_item.category_id":["symmetry"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_symmetry_Int_Tables_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["int"]},"_symmetry.space_group_name_hall":{"_item_description.description":["              Space-group symbol as described by Hall (1981). This symbol\n               gives the space-group setting explicitly. Leave spaces between\n               the separate components of the symbol.\n\n               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum\n               (1981) A37, 921."],"_item.name":["_symmetry.space_group_name_Hall"],"_item.category_id":["symmetry"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_symmetry_space_group_name_Hall"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["-P 2ac 2n","-R 3 2\"","P 61 2 2 (0 0 -1)"]},"_symmetry.space_group_name_h-m":{"_item_description.description":["              Hermann-Mauguin space-group symbol. Note that the\n               Hermann-Mauguin symbol does not necessarily contain complete\n               information about the symmetry and the space-group origin. If\n               used, always supply the FULL symbol from International Tables\n               for Crystallography Vol. A (2002) and indicate the origin and\n               the setting if it is not implicit. If there is any doubt that\n               the equivalent positions can be uniquely deduced from this\n               symbol, specify the  _symmetry_equiv.pos_as_xyz or\n               _symmetry.space_group_name_Hall  data items as well. Leave\n               spaces between symbols referring to\n               different axes."],"_item.name":["_symmetry.space_group_name_H-M"],"_item.category_id":["symmetry"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_symmetry_space_group_name_H-M"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["P 1 21/m 1","P 2/n 2/n 2/n (origin at -1)","R -3 2/m"]},"symmetry_equiv":{"_category.description":["              Data items in the SYMMETRY_EQUIV category list the\n               symmetry-equivalent positions for the space group."],"_category.id":["symmetry_equiv"],"_category.mandatory_code":["no"],"_category_key.name":["_symmetry_equiv.id"],"_category_group.id":["inclusive_group","symmetry_group"],"_category_examples.detail":["\n    Example 1 - based on PDB entry 5HVP and laboratory records for the\n                structure corresponding to PDB entry 5HVP."],"_category_examples.case":["\n    loop_\n    _symmetry_equiv.id\n    _symmetry_equiv.pos_as_xyz\n      1  '+x,+y,+z'\n      2  '-x,-y,z'\n      3  '1/2+x,1/2-y,-z'\n      4  '1/2-x,1/2+y,-z'"]},"_symmetry_equiv.id":{"_item_description.description":["              The value of _symmetry_equiv.id must uniquely identify\n               a record in the SYMMETRY_EQUIV category.\n\n               Note that this item need not be a number; it can be any unique\n               identifier."],"_item.name":["_symmetry_equiv.id"],"_item.category_id":["symmetry_equiv"],"_item.mandatory_code":["yes"],"_item_aliases.alias_name":["_symmetry_equiv_pos_site_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["code"]},"_symmetry_equiv.pos_as_xyz":{"_item_description.description":["              Symmetry-equivalent position in the 'xyz' representation. Except\n               for the space group P1, these data will be repeated in a loop.\n               The format of the data item is as per International Tables for\n               Crystallography Vol. A (2002). All equivalent positions should\n               be entered, including those for lattice centring and a centre of\n               symmetry, if present."],"_item.name":["_symmetry_equiv.pos_as_xyz"],"_item.category_id":["symmetry_equiv"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_symmetry_equiv_pos_as_xyz"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.0.1"],"_item_type.code":["line"],"_item_examples.case":["-y+x,-y,1/3+z"]},"_atom_site.adp_type":{"_item_description.description":["              A standard code used to describe the type of atomic displacement\n               parameters used for the site."],"_item.name":["_atom_site.adp_type"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_atom_site.thermal_displace_type"],"_item_related.function_code":["alternate"],"_item_enumeration.value":["Uani","Uiso","Uovl","Umpe","Bani","Biso","Bovl"],"_item_enumeration.detail":["anisotropic Uij","isotropic U","overall U","multipole expansion U","anisotropic Bij","isotropic B","overall B"],"_item_aliases.alias_name":["_atom_site_adp_type"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_site.refinement_flags":{"_item_description.description":["           A concatenated series of single-letter codes which indicate the\n            refinement restraints or constraints applied to this site.  This\n            item should not be used.  It has been replaced by\n            _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is\n            retained in this dictionary only to provide compatibility with\n            old CIFs."],"_item.name":["_atom_site.refinement_flags"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_atom_site.refinement_flags_posn","_atom_site.refinement_flags_adp","_atom_site.refinement_flags_occupancy"],"_item_related.function_code":["replaces","replaces","replaces"],"_item_enumeration.value":[false,"S","G","R","D","T","U","P"],"_item_enumeration.detail":["no refinement constraints","special-position constraint on site","rigid-group refinement of site","riding-atom site attached to non-riding atom","distance or angle restraint on site","thermal displacement constraints","Uiso or Uij restraint (rigid bond)","partial occupancy constraint"],"_item_aliases.alias_name":["_atom_site_refinement_flags"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_site.refinement_flags_adp":{"_item_description.description":["              A code which indicates the refinement restraints or constraints\n               applied to the atomic displacement parameters of this site."],"_item.name":["_atom_site.refinement_flags_adp"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_atom_site.refinement_flags_posn"],"_item_related.function_code":["alternate"],"_item_enumeration.value":[false,"T","U","TU"],"_item_enumeration.detail":["no constraints on atomic displacement parameters","special-position constraints on atomic displacement parameters","Uiso or Uij restraint (rigid bond)","both constraints applied"],"_item_aliases.alias_name":["_atom_site_refinement_flags_adp"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_site.refinement_flags_occupancy":{"_item_description.description":["              A code which indicates that refinement restraints or\n               constraints were applied to the occupancy of this site."],"_item.name":["_atom_site.refinement_flags_occupancy"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_atom_site.refinement_flags_posn"],"_item_related.function_code":["alternate"],"_item_enumeration.value":[false,"P"],"_item_enumeration.detail":["no constraints on site-occupancy parameters","site-occupancy constraint"],"_item_aliases.alias_name":["_atom_site_refinement_flags_occupancy"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_site.refinement_flags_posn":{"_item_description.description":["              A code which indicates the refinement restraints or constraints\n               applied to the positional coordinates of this site."],"_item.name":["_atom_site.refinement_flags_posn"],"_item.category_id":["atom_site"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_atom_site.refinement_flags_posn"],"_item_related.function_code":["alternate"],"_item_enumeration.value":[false,"D","G","R","S","DG","DR","DS","GR","GS","RS","DGR","DGS","DRS","GRS","DGRS"],"_item_enumeration.detail":["no constraints on  positional coordinates","distance or angle restraint on positional coordinates","rigid-group refinement of positional coordinates","riding-atom site attached to non-riding atom","special-position constraint on positional coordinates","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints","combination of the above constraints"],"_item_aliases.alias_name":["_atom_site_refinement_flags_posn"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_sites.special_details":{"_item_description.description":["              Additional information about the atomic coordinates not coded\n               elsewhere in the CIF."],"_item.name":["_atom_sites.special_details"],"_item.category_id":["atom_sites"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_aliases.alias_name":["_atom_sites_special_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_atom_type.scat_dispersion_source":{"_item_description.description":["              Reference to the source of the real and imaginary dispersion\n               corrections for scattering factors used for this atom type."],"_item.name":["_atom_type.scat_dispersion_source"],"_item.category_id":["atom_type"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["International Tables Vol. IV Table 2.3.1"],"_item_aliases.alias_name":["_atom_type_scat_dispersion_source"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"audit_link":{"_category.description":["              Data items in the AUDIT_LINK category record details about the\n               relationships between data blocks in the current CIF."],"_category.id":["audit_link"],"_category.mandatory_code":["no"],"_category_key.name":["_audit_link.block_code","_audit_link.block_description"],"_category_examples.case":["\n    loop_\n    _audit_link.block_code\n    _audit_link.block_description\n       .             'discursive text of paper with two structures'\n       morA_(1)      'structure 1 of 2'\n       morA_(2)      'structure 2 of 2'","\n    loop_\n    _audit_link.block_code\n    _audit_link.block_description\n       .        'publication details'\n       KSE_COM  'experimental data common to ref./mod. structures'\n       KSE_REF  'reference structure'\n       KSE_MOD  'modulated structure'"],"_category_examples.detail":["\n    Example 1 - multiple structure paper, as illustrated\n                in A Guide to CIF for Authors (1995). IUCr: Chester.","\n    Example 2 - example file for the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."]},"_audit_link.block_code":{"_item_description.description":["              The value of _audit_block.code associated with a data block\n               in the current file related to the current data block. The\n               special value '.' may be used to refer to the current data\n               block for completeness."],"_item.name":["_audit_link.block_code"],"_item.category_id":["audit_link"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_aliases.alias_name":["_audit_link_block_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_audit_link.block_description":{"_item_description.description":["              A textual description of the relationship of the referenced\n               data block to the current one."],"_item.name":["_audit_link.block_description"],"_item.category_id":["audit_link"],"_item.mandatory_code":["yes"],"_item_type.code":["text"],"_item_aliases.alias_name":["_audit_link_block_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_angle_alpha":{"_item_description.description":["              The angle (recip-alpha) defining the reciprocal cell in degrees.\n               (recip-alpha), (recip-alpha) and (recip-alpha) related to the\n               angles in the real cell by:\n\n               cos(recip-alpha)\n                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]\n\n               cos(recip-beta)\n                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]\n\n               cos(recip-gamma)\n                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_angle_alpha"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0","180.0"],"_item_range.maximum":["0.0","180.0","180.0"],"_item_default.value":["90.0"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_alpha_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_angle_alpha"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_angle_beta":{"_item_description.description":["              The angle (recip-beta) defining the reciprocal cell in degrees.\n               (recip-alpha), (recip-alpha) and (recip-alpha) related to the\n               angles in the real cell by:\n\n               cos(recip-alpha)\n                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]\n\n               cos(recip-beta)\n                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]\n\n               cos(recip-gamma)\n                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_angle_beta"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0","180.0"],"_item_range.maximum":["0.0","180.0","180.0"],"_item_default.value":["90.0"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_beta_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_angle_beta"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_angle_gamma":{"_item_description.description":["              The angle (recip-gamma) defining the reciprocal cell in degrees.\n               (recip-alpha), (recip-alpha) and (recip-alpha) related to the\n               angles in the real cell by:\n\n               cos(recip-alpha)\n                   = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)]\n\n               cos(recip-beta)\n                   = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)]\n\n               cos(recip-gamma)\n                   = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)]\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_angle_gamma"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0","180.0"],"_item_range.maximum":["0.0","180.0","180.0"],"_item_default.value":["90.0"],"_item_type_conditions.code":["esd"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_gamma_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_angle_gamma"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_angle_alpha_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_angle_alpha."],"_item.name":["_cell.reciprocal_angle_alpha_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_alpha"],"_item_related.function_code":["associated_value"]},"_cell.reciprocal_angle_beta_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_angle_beta."],"_item.name":["_cell.reciprocal_angle_beta_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_beta"],"_item_related.function_code":["associated_value"]},"_cell.reciprocal_angle_gamma_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_angle_gamma."],"_item.name":["_cell.reciprocal_angle_gamma_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["degrees"],"_item_related.related_name":["_cell.reciprocal_angle_gamma"],"_item_related.function_code":["associated_value"]},"_cell.reciprocal_length_a":{"_item_description.description":["              The reciprocal cell length (recip-a) in inverse Angstroms.\n              (recip-a), (recip-b) and (recip-c) are related to the real cell\n              by the following equation:\n\n               recip-a = b*c*sin(alpha)/V\n\n               recip-b = c*a*sin(beta)/V\n\n               recip-c = a*b*sin(gamma)/V\n\n               where V is the cell volume.\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_length_a"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["reciprocal_angstroms"],"_item_type_conditions.code":["esd"],"_item_related.related_name":["_cell.reciprocal_length_a_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_length_a"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_length_b":{"_item_description.description":["              The reciprocal cell length (recip-b) in inverse Angstroms.\n              (recip-a), (recip-b) and (recip-c) are related to the real cell\n              by the following equation:\n\n               recip-a = b*c*sin(alpha)/V\n\n               recip-b = c*a*sin(beta)/V\n\n               recip-c = a*b*sin(gamma)/V\n\n               where V is the cell volume.\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_length_b"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["reciprocal_angstroms"],"_item_type_conditions.code":["esd"],"_item_related.related_name":["_cell.reciprocal_length_b_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_length_b"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_length_c":{"_item_description.description":["              The reciprocal cell length (recip-c) in inverse Angstroms.\n              (recip-a), (recip-b) and (recip-c) are related to the real cell\n              by the following equation:\n\n               recip-a = b*c*sin(alpha)/V\n\n               recip-b = c*a*sin(beta)/V\n\n               recip-c = a*b*sin(gamma)/V\n\n               where V is the cell volume.\n\n               Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.\n                       New York: John Wiley & Sons Inc."],"_item.name":["_cell.reciprocal_length_c"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["reciprocal_angstroms"],"_item_type_conditions.code":["esd"],"_item_related.related_name":["_cell.reciprocal_length_c_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_cell_reciprocal_length_c"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_cell.reciprocal_length_a_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_length_a."],"_item.name":["_cell.reciprocal_length_a_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["reciprocal_angstroms"],"_item_related.related_name":["_cell.reciprocal_length_a"],"_item_related.function_code":["associated_value"]},"_cell.reciprocal_length_b_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_length_b."],"_item.name":["_cell.reciprocal_length_b_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["reciprocal_angstroms"],"_item_related.related_name":["_cell.reciprocal_length_b"],"_item_related.function_code":["associated_value"]},"_cell.reciprocal_length_c_esd":{"_item_description.description":["             The estimated standard deviation of _cell.reciprocal_length_c."],"_item.name":["_cell.reciprocal_length_c_esd"],"_item.category_id":["cell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["reciprocal_angstroms"],"_item_related.related_name":["_cell.reciprocal_length_c"],"_item_related.function_code":["associated_value"]},"_chemical.absolute_configuration":{"_item_description.description":["              Necessary conditions for the assignment of\n               _chemical.absolute_configuration are given by H. D. Flack and\n               G. Bernardinelli (1999, 2000).\n\n               Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55,\n                       908-915. (http://www.iucr.org/paper?sh0129)\n                    Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst.\n                       33, 1143-1148. (http://www.iucr.org/paper?ks0021)"],"_item.name":["_chemical.absolute_configuration"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_enumeration.value":["rm","ad","rmad","syn","unk",false],"_item_enumeration.detail":["                                        absolute configuration established by\n                                         the structure determination of a\n                                         compound containing a chiral reference\n                                         molecule of known absolute\n                                         configuration","                                        absolute configuration established by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal","                                        absolute configuration established by\n                                         the structure determination of a\n                                         compound containing a chiral reference\n                                         molecule of known absolute\n                                         configuration and confirmed by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal","                                        absolute configuration has not been\n                                         established by anomalous-dispersion\n                                         effects in diffraction measurements on\n                                         the crystal. The enantiomer has been\n                                         assigned by reference to an unchanging\n                                         chiral centre in the synthetic\n                                         procedure","                                        absolute configuration is unknown,\n                                         there being no firm chemical evidence\n                                         for its assignment to hand and it\n                                         having not been established by\n                                         anomalous-dispersion effects in\n                                         diffraction measurements on the\n                                         crystal. An arbitrary choice of\n                                         enantiomer has been made","inapplicable"],"_item_aliases.alias_name":["_chemical_absolute_configuration"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.melting_point_gt":{"_item_description.description":["              A temperature in kelvins above\n               which the melting point (the temperature at which the\n               crystalline solid changes to a liquid) lies.\n               _chemical.melting_point_gt and _chemical.melting_point_lt\n               allow a range of temperatures to be given.\n\n               _chemical.melting_point should always be used in preference\n               to these two items whenever possible."],"_item.name":["_chemical.melting_point_gt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_chemical.melting_point"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_aliases.alias_name":["_chemical_melting_point_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.melting_point_lt":{"_item_description.description":["              A temperature in kelvins below which the melting point (the\n               temperature at which the crystalline solid changes to a liquid)\n               lies. _chemical.melting_point_gt and _chemical.melting_point_lt\n               allow a range of temperatures to be given.\n\n               _chemical.melting_point should always be used in preference\n               to these two items whenever possible."],"_item.name":["_chemical.melting_point_lt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_chemical.melting_point"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_aliases.alias_name":["_chemical_melting_point_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.optical_rotation":{"_item_description.description":["              The optical rotation in solution of the compound is\n               specified in the following format:\n                    '[\\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'\n               where:\n                 TEMP is the temperature of the measurement in degrees\n                      Celsius,\n                 WAVE is an indication of the wavelength of the light\n                      used for the measurement,\n                 CONC is the concentration of the solution given as the\n                      mass of the substance in g in 100 ml of solution,\n                 SORT is the signed value (preceded by a + or a - sign)\n                      of 100.\\a/(l.c), where \\a is the signed optical\n                      rotation in degrees measured in a cell of length l in\n                      dm and c is the value of CONC as defined above, and\n                 SOLV is the chemical formula of the solvent."],"_item.name":["_chemical.optical_rotation"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_examples.case":["[\\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)"],"_item_aliases.alias_name":["_chemical_optical_rotation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.properties_biological":{"_item_description.description":["              A free-text description of the biological properties of the\n               material."],"_item.name":["_chemical.properties_biological"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["              diverse biological activities including use as a\n               laxative and strong antibacterial activity against\n               S. aureus and weak activity against\n               cyclooxygenase-1 (COX-1)","              antibiotic activity against Bacillus subtilis\n               (ATCC 6051) but no significant activity against\n               Candida albicans (ATCC 14053), Aspergillus flavus\n               (NRRL 6541) and Fusarium verticillioides (NRRL\n               25457)","              weakly potent lipoxygenase nonredox inhibitor","              no influenza A virus sialidase inhibitory and\n               plaque reduction activities","              low toxicity against Drosophila melanogaster"],"_item_aliases.alias_name":["_chemical_properties_biological"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.properties_physical":{"_item_description.description":["    A free-text description of the physical properties of the material."],"_item.name":["_chemical.properties_physical"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["air-sensitive","moisture-sensitive","hygroscopic","deliquescent","oxygen-sensitive","photo-sensitive","pyrophoric","semiconductor","ferromagnetic at low temperature","paramagnetic and thermochromic"],"_item_aliases.alias_name":["_chemical_properties_physical"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_decomposition":{"_item_description.description":["              The temperature in kelvins at which the solid decomposes."],"_item.name":["_chemical.temperature_decomposition"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_examples.case":["350"],"_item_related.related_name":["_chemical.temperature_decomposition_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_chemical_temperature_decomposition"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_decomposition_esd":{"_item_description.description":["              The estimated standard deviation of\n               _chemical.temperature_decomposition."],"_item.name":["_chemical.temperature_decomposition_esd"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_decomposition"],"_item_related.function_code":["associated_value"]},"_chemical.temperature_decomposition_gt":{"_item_description.description":["              A temperature in kelvins above which the solid is known to\n               decompose. _chemical.temperature_decomposition_gt and\n               _chemical.temperature_decomposition_lt allow\n               a range of temperatures to be given.\n\n               _chemical.temperature_decomposition should always be used in\n               preference to these two items whenever possible."],"_item.name":["_chemical.temperature_decomposition_gt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_decomposition"],"_item_related.function_code":["alternate"],"_item_examples.case":["350"],"_item_aliases.alias_name":["_chemical_temperature_decomposition_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_decomposition_lt":{"_item_description.description":["              A temperature in kelvins below which the solid is known to\n              decompose. _chemical.temperature_decomposition_gt and\n               _chemical.temperature_decomposition_lt allow\n               a range of temperatures to be given.\n\n               _chemical.temperature_decomposition should always be used in\n               preference to these two items whenever possible."],"_item.name":["_chemical.temperature_decomposition_lt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_decomposition"],"_item_related.function_code":["alternate"],"_item_examples.case":["350"],"_item_aliases.alias_name":["_chemical_temperature_decomposition_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_sublimation":{"_item_description.description":["              The temperature in kelvins at which the solid sublimes."],"_item.name":["_chemical.temperature_sublimation"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_examples.case":["350"],"_item_related.related_name":["_chemical.temperature_sublimation_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_chemical_temperature_sublimation"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_sublimation_esd":{"_item_description.description":["              The estimated standard deviation of\n               _chemical.temperature_sublimation."],"_item.name":["_chemical.temperature_sublimation_esd"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_sublimation"],"_item_related.function_code":["associated_value"]},"_chemical.temperature_sublimation_gt":{"_item_description.description":["             A temperature in kelvins above which the solid is known to\n              sublime. _chemical.temperature_sublimation_gt and\n              _chemical.temperature_sublimation_lt allow a\n              range of temperatures to be given.\n\n              _chemical.temperature_sublimation should always be used in\n              preference to these two items whenever possible."],"_item.name":["_chemical.temperature_sublimation_gt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_sublimation"],"_item_related.function_code":["alternate"],"_item_examples.case":["350"],"_item_aliases.alias_name":["_chemical_temperature_sublimation_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_chemical.temperature_sublimation_lt":{"_item_description.description":["             A temperature in kelvins below which the solid is known to\n              sublime. _chemical.temperature_sublimation_gt and\n              _chemical.temperature_sublimation_lt allow a\n              range of temperatures to be given.\n\n              _chemical.temperature_sublimation should always be used in\n              preference to these two items whenever possible."],"_item.name":["_chemical.temperature_sublimation_lt"],"_item.category_id":["chemical"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_chemical.temperature_sublimation"],"_item_related.function_code":["alternate"],"_item_examples.case":["350"],"_item_aliases.alias_name":["_chemical_temperature_sublimation_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_citation.database_id_csd":{"_item_description.description":["           Identifier ('refcode') of the database record in the Cambridge\n            Structural Database that contains details of the cited structure."],"_item.name":["_citation.database_id_CSD"],"_item.category_id":["citation"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_examples.case":["LEKKUH"],"_item_aliases.alias_name":["_citation_database_id_CSD"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.csd_history":{"_item_description.description":["              A history of changes made by the Cambridge Crystallographic Data\n               Centre and incorporated into the Cambridge Structural Database\n               (CSD)."],"_item.name":["_database.CSD_history"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_aliases.alias_name":["_database_CSD_history"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_cas":{"_item_description.description":["              The code assigned by Chemical Abstracts."],"_item.name":["_database.code_CAS"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_CAS"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_csd":{"_item_description.description":["              The code assigned by the Cambridge Structural Database."],"_item.name":["_database.code_CSD"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_CSD"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_icsd":{"_item_description.description":["              The code assigned by the Inorganic Crystal Structure\n               Database."],"_item.name":["_database.code_ICSD"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_ICSD"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_mdf":{"_item_description.description":["              The code assigned by the Metals Data File."],"_item.name":["_database.code_MDF"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_MDF"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_nbs":{"_item_description.description":["              The code assigned by the NBS (NIST) Crystal Data Database."],"_item.name":["_database.code_NBS"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_NBS"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_pdb":{"_item_description.description":["              The code assigned by the Protein Data Bank."],"_item.name":["_database.code_PDB"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_PDB"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_pdf":{"_item_description.description":["              The code assigned by the Powder Diffraction File (JCPDS/ICDD)."],"_item.name":["_database.code_PDF"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_PDF"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_depnum_ccdc_fiz":{"_item_description.description":["              Deposition numbers assigned by the Fachinformationszentrum\n               Karlsruhe (FIZ) to files containing structural information\n               archived by the Cambridge Crystallographic Data Centre (CCDC)."],"_item.name":["_database.code_depnum_ccdc_fiz"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_depnum_ccdc_fiz"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_depnum_ccdc_journal":{"_item_description.description":["              Deposition numbers assigned by various journals to files\n               containing structural information archived by the Cambridge\n               Crystallographic Data Centre (CCDC)."],"_item.name":["_database.code_depnum_ccdc_journal"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_depnum_ccdc_journal"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_database.code_depnum_ccdc_archive":{"_item_description.description":["              Deposition numbers assigned by the Cambridge Crystallographic\n               Data Centre (CCDC) to files containing structural information\n               archived by the CCDC."],"_item.name":["_database.code_depnum_ccdc_archive"],"_item.category_id":["database"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_aliases.alias_name":["_database_code_depnum_ccdc_archive"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn.ambient_pressure":{"_item_description.description":["              The mean hydrostatic pressure in kilopascals at which the\n               intensities were measured."],"_item.name":["_diffrn.ambient_pressure"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kilopascals"],"_item_related.related_name":["_diffrn.ambient_pressure_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_diffrn_ambient_pressure"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn.ambient_pressure_esd":{"_item_description.description":["              The estimated standard deviation of _diffrn.ambient_pressure."],"_item.name":["_diffrn.ambient_pressure_esd"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["kilopascals"],"_item_related.related_name":["_diffrn.ambient_pressure"],"_item_related.function_code":["associated_value"]},"_diffrn.ambient_pressure_gt":{"_item_description.description":["              The mean hydrostatic pressure in kilopascals above which\n               the intensities were measured. _diffrn.ambient_pressure_gt and\n               _diffrn.ambient_pressure_lt allow a pressure range to be given.\n\n               _diffrn.ambient_pressure should always be used in\n               preference to these two items whenever possible."],"_item.name":["_diffrn.ambient_pressure_gt"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn.ambient_pressure"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kilopascals"],"_item_aliases.alias_name":["_diffrn_ambient_pressure_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn.ambient_pressure_lt":{"_item_description.description":["              The mean hydrostatic pressure in kilopascals below which\n               the intensities were measured. _diffrn.ambient_pressure_gt and\n               _diffrn.ambient_pressure_lt allow a pressure range to be given.\n\n               _diffrn.ambient_pressure should always be used in\n               preference to these two items whenever possible."],"_item.name":["_diffrn.ambient_pressure_lt"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn.ambient_pressure"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kilopascals"],"_item_aliases.alias_name":["_diffrn_ambient_pressure_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn.ambient_temp_gt":{"_item_description.description":["             The mean temperature in kelvins above which the intensities were\n              measured.  _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt\n              allow a range of temperatures to be given.\n\n              _diffrn.ambient_temp should always be used in preference\n              to these two items whenever possible."],"_item.name":["_diffrn.ambient_temp_gt"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn.ambient_temp"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_aliases.alias_name":["_diffrn_ambient_temperature_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn.ambient_temp_lt":{"_item_description.description":["             The mean temperature in kelvins below which the intensities were\n              measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt\n              allow a range of temperatures to be given.\n\n              _diffrn.ambient_temp should always be used in preference\n              to these two items whenever possible."],"_item.name":["_diffrn.ambient_temp_lt"],"_item.category_id":["diffrn"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn.ambient_temp"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_aliases.alias_name":["_diffrn_ambient_temperature_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_attenuator.material":{"_item_description.description":["              Material from which the attenuator is made."],"_item.name":["_diffrn_attenuator.material"],"_item.category_id":["diffrn_attenuator"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_aliases.alias_name":["_diffrn_attenuator_material"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_detector.area_resol_mean":{"_item_description.description":["              The resolution of an area detector, in pixels/mm."],"_item.name":["_diffrn_detector.area_resol_mean"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["pixels_per_millimetre"],"_item_aliases.alias_name":["_diffrn_detector_area_resol_mean"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_detector.dtime":{"_item_description.description":["              The deadtime in microseconds of the detector used to measure\n               the diffraction intensities."],"_item.name":["_diffrn_detector.dtime"],"_item.category_id":["diffrn_detector"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_detector_dtime"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_refln.class_code":{"_item_description.description":["              The code identifying the class to which this reflection has\n               been assigned. This code must match a value of\n               _diffrn_reflns_class.code. Reflections may be grouped into\n               classes for a variety of purposes. For example, for modulated\n               structures each reflection class may be defined by the\n               number m=sum|m~i~|, where the m~i~ are the integer coefficients\n               that, in addition to h,k,l, index the corresponding diffraction\n               vector in the basis defined for the reciprocal lattice."],"_item.name":["_diffrn_refln.class_code"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_aliases.alias_name":["_diffrn_refln_class_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_refln.intensity_u":{"_item_description.description":["              Standard uncertainty of the net intensity calculated from\n               the diffraction counts after the attenuator and standard\n               scales have been applied."],"_item.name":["_diffrn_refln.intensity_u"],"_item.category_id":["diffrn_refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn_refln.intensity_sigma"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_refln_intensity_u"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns.av_uneti/neti":{"_item_description.description":["              Measure [sum u(net I)|/sum|net I|] for all measured reflections."],"_item.name":["_diffrn_reflns.av_unetI/netI"],"_item.category_id":["diffrn_reflns"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_reflns_av_unetI/netI"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"diffrn_reflns_class":{"_category.description":["              Data items in the DIFFRN_REFLNS_CLASS category record details\n               about the classes of reflections measured in the diffraction\n               experiment."],"_category.id":["diffrn_reflns_class"],"_category.mandatory_code":["no"],"_category_key.name":["_diffrn_reflns_class.code"],"_category_examples.case":["\n    loop_\n        _diffrn_reflns_class.number\n        _diffrn_reflns_class.d_res_high\n        _diffrn_reflns_class.d_res_low\n        _diffrn_reflns_class.av_R_eq\n        _diffrn_reflns_class.code\n        _diffrn_reflns_class.description\n               1580 0.551 6.136 0.015 'Main' 'm=0; main reflections'\n               1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites'"],"_category_examples.detail":["\n    Example 1 - example corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~. Each reflection class is\n                defined by the number m=sum|m~i~|, where the m~i~ are the\n                integer coefficients that, in addition to h,k,l, index the\n                corresponding diffraction vector in the basis defined for\n                the reciprocal lattice."]},"_diffrn_reflns_class.av_r_eq":{"_item_description.description":["              For each reflection class, the residual\n               [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections\n               used to calculate the average intensity av(I). The av|del(I)|\n               term is the average absolute difference between av(I) and the\n               individual intensities."],"_item.name":["_diffrn_reflns_class.av_R_eq"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_reflns_class_av_R_eq"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.av_sgi/i":{"_item_description.description":["         Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities\n          in a reflection class."],"_item.name":["_diffrn_reflns_class.av_sgI/I"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn_reflns_class.av_uI/I"],"_item_related.function_code":["replaces"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_reflns_class_av_sgI/I"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.av_ui/i":{"_item_description.description":["              Measure [sum|u(net I)|/sum|net I|] for all measured intensities\n               in a reflection class."],"_item.name":["_diffrn_reflns_class.av_uI/I"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn_reflns_class.av_sgI/I"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_reflns_class_av_uI/I"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.code":{"_item_description.description":["              The code identifying a certain reflection class."],"_item.name":["_diffrn_reflns_class.code"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_examples.case":["1","m1","s2"],"_item_aliases.alias_name":["_diffrn_reflns_class_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.description":{"_item_description.description":["              Description of each reflection class."],"_item.name":["_diffrn_reflns_class.description"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["m=1 first order satellites","H0L0 common projection reflections"],"_item_aliases.alias_name":["_diffrn_reflns_class_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.d_res_high":{"_item_description.description":["              The smallest value in angstroms for the interplanar\n               spacings for the reflections in each measured reflection class.\n               This is called the highest resolution for this reflection class."],"_item.name":["_diffrn_reflns_class.d_res_high"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_diffrn_reflns_class_d_res_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.d_res_low":{"_item_description.description":["              The largest value in angstroms of the interplanar\n               spacings for the reflections for each measured reflection class.\n               This is called the lowest resolution for this reflection class."],"_item.name":["_diffrn_reflns_class.d_res_low"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_diffrn_reflns_class_d_res_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_reflns_class.number":{"_item_description.description":["              The total number of measured intensities for each reflection\n               class, excluding the systematic absences arising from\n               centring translations."],"_item.name":["_diffrn_reflns_class.number"],"_item.category_id":["diffrn_reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_diffrn_reflns_class_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_source.take-off_angle":{"_item_description.description":["              The complement of the angle in degrees between the normal\n               to the surface of the X-ray tube target and the primary\n               X-ray beam for beams generated by traditional X-ray tubes."],"_item.name":["_diffrn_source.take-off_angle"],"_item.category_id":["diffrn_source"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.00","0.00","90.0"],"_item_range.maximum":["0.00","90.0","90.0"],"_item_examples.case":["1.5"],"_item_units.code":["degrees"],"_item_aliases.alias_name":["_diffrn_source_take-off_angle"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_diffrn_standards.scale_u":{"_item_description.description":["              The standard uncertainty of the individual mean\n               standard scales applied to the intensity data."],"_item.name":["_diffrn_standards.scale_u"],"_item.category_id":["diffrn_standards"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_diffrn_standards.scale_sigma"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_diffrn_standards_scale_u"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.colour_lustre":{"_item_description.description":["             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal.colour_modifier with\n              _exptl_crystal.colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal.colour_lustre, as in 'metallic-green'."],"_item.name":["_exptl_crystal.colour_lustre"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_enumeration.value":["metallic","dull","clear"],"_item_related.related_name":["_exptl_crystal.colour"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_exptl_crystal_colour_lustre"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.colour_modifier":{"_item_description.description":["             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal.colour_modifier with\n              _exptl_crystal.colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal.colour_lustre, as in 'metallic-green'."],"_item.name":["_exptl_crystal.colour_modifier"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_enumeration.value":["light","dark","whitish","blackish","grayish","brownish","reddish","pinkish","orangish","yellowish","greenish","bluish"],"_item_related.related_name":["_exptl_crystal.colour"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_exptl_crystal_colour_modifier"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.colour_primary":{"_item_description.description":["             The enumeration list of standardized names developed for the\n              International Centre for Diffraction Data.\n              The colour of a crystal is given by the combination of\n              _exptl_crystal.colour_modifier with\n              _exptl_crystal.colour_primary, as in 'dark-green' or\n              'bluish-violet', if necessary combined with\n              _exptl_crystal.colour_lustre, as in 'metallic-green'."],"_item.name":["_exptl_crystal.colour_primary"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_enumeration.value":["colourless","white","black","gray","brown","red","pink","orange","yellow","green","blue","violet"],"_item_related.related_name":["_exptl_crystal.colour"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_exptl_crystal_colour_primary"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas":{"_item_description.description":["              Density values measured using standard chemical and physical\n               methods. The units are megagrams per cubic metre (grams per\n               cubic centimetre)."],"_item.name":["_exptl_crystal.density_meas"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["megagrams_per_cubic_metre"],"_item_related.related_name":["_exptl_crystal.density_meas_esd"],"_item_related.function_code":["associated_esd"],"_item_aliases.alias_name":["_exptl_crystal_density_meas"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas_esd":{"_item_description.description":["              The estimated standard deviation of _exptl_crystal.density_meas."],"_item.name":["_exptl_crystal.density_meas_esd"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["megagrams_per_cubic_metre"],"_item_related.related_name":["_exptl_crystal.density_meas"],"_item_related.function_code":["associated_value"]},"_exptl_crystal.density_meas_gt":{"_item_description.description":["              The value above which the density measured using standard\n               chemical and physical methods lies. The units are megagrams\n               per cubic metre (grams per cubic centimetre).\n               _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt\n               should not be used to report new experimental work, for which\n               _exptl_crystal.density_meas should be used.  These items are\n               intended for use in reporting information in existing databases\n               and archives which would be misleading if reported under\n               _exptl_crystal.density_meas."],"_item.name":["_exptl_crystal.density_meas_gt"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["megagrams_per_cubic_metre"],"_item_related.related_name":["_exptl_crystal.density_meas"],"_item_related.function_code":["alternate"],"_item_examples.case":["2.5"],"_item_examples.detail":["                              lower limit for the density (only the range\n                               within which the density lies was given in the\n                               original paper)"],"_item_aliases.alias_name":["_exptl_crystal_density_meas_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas_lt":{"_item_description.description":["              The value below which the density measured using standard\n               chemical and physical methods lies. The units are megagrams\n               per cubic metre (grams per cubic centimetre).\n               _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt\n               should not be used to report new experimental work, for which\n               _exptl_crystal.density_meas should be used.  These items are\n               intended for use in reporting information in existing databases\n               and archives which would be misleading if reported under\n               _exptl_crystal.density_meas."],"_item.name":["_exptl_crystal.density_meas_lt"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["megagrams_per_cubic_metre"],"_item_related.related_name":["_exptl_crystal.density_meas"],"_item_related.function_code":["alternate"],"_item_examples.case":["1.0","5.0"],"_item_examples.detail":["specimen floats in water","                              upper limit for the density (only the range\n                               within which the density lies was given in the\n                               original paper)"],"_item_aliases.alias_name":["_exptl_crystal_density_meas_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas_temp":{"_item_description.description":["              Temperature in kelvins at which _exptl_crystal.density_meas\n               was determined."],"_item.name":["_exptl_crystal.density_meas_temp"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_type_conditions.code":["esd"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_aliases.alias_name":["_exptl_crystal_density_meas_temp"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas_temp_esd":{"_item_description.description":["              The estimated standard deviation of\n               _exptl_crystal.density_meas_temp."],"_item.name":["_exptl_crystal.density_meas_temp_esd"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["kelvins"]},"_exptl_crystal.density_meas_temp_gt":{"_item_description.description":["              Temperature in kelvins above which _exptl_crystal.density_meas\n               was determined. _exptl_crystal.density_meas_temp_gt and\n               _exptl_crystal.density_meas_temp_lt should not be used for\n               reporting new work,  for which the correct temperature of\n               measurement should be given. These items are intended for\n               use in reporting information stored in databases or archives\n               which would be misleading if reported under\n               _exptl_crystal.density_meas_temp."],"_item.name":["_exptl_crystal.density_meas_temp_gt"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_exptl_crystal.density_meas_temp"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_exptl_crystal_density_meas_temp_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_exptl_crystal.density_meas_temp_lt":{"_item_description.description":["              Temperature in kelvins below which _exptl_crystal.density_meas\n               was determined. _exptl_crystal.density_meas_temp_gt and\n               _exptl_crystal.density_meas_temp_lt should not be used for\n               reporting new work,  for which the correct temperature of\n               measurement should be given. These items are intended for\n               use in reporting information stored in databases or archives\n               which would be misleading if reported under\n               _exptl_crystal.density_meas_temp."],"_item.name":["_exptl_crystal.density_meas_temp_lt"],"_item.category_id":["exptl_crystal"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["kelvins"],"_item_related.related_name":["_exptl_crystal.density_meas_temp"],"_item_related.function_code":["alternate"],"_item_examples.case":["300"],"_item_examples.detail":["                               The density was measured at some unspecified\n                                temperature below room temperature."],"_item_aliases.alias_name":["_exptl_crystal_density_meas_temp_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_geom_bond.valence":{"_item_description.description":["              The bond valence calculated from _geom_bond.dist."],"_item.name":["_geom_bond.valence"],"_item.category_id":["geom_bond"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_aliases.alias_name":["_geom_bond_valence"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_publ_author.id_iucr":{"_item_description.description":["              Identifier in the IUCr contact database of a publication\n               author.  This identifier may be available from the World\n               Directory of Crystallographers (http://wdc.iucr.org)."],"_item.name":["_publ_author.id_iucr"],"_item.category_id":["publ_author"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_examples.case":["2985"],"_item_aliases.alias_name":["_publ_author_id_iucr"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_r_factor_gt":{"_item_description.description":["              Residual factor for the reflections (with number given by\n               _reflns.number_gt) judged significantly intense (i.e. satisfying\n               the threshold specified by _reflns.threshold_expression)\n               and included in the refinement. The reflections also satisfy\n               the resolution limits established by _refine.ls_d_res_high and\n               _refine.ls_d_res_low. This is the conventional R\n               factor. See also _refine.ls_wR_factor_ definitions.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the specified reflections"],"_item.name":["_refine.ls_R_factor_gt"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_R_factor_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_R_factor_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_goodness_of_fit_gt":{"_item_description.description":["              The least-squares goodness-of-fit parameter S for\n               significantly intense reflections (see\n               _reflns.threshold_expression) after the final cycle of\n               refinement. Ideally, account should be taken of parameters\n               restrained in the least-squares refinement. See also\n               _refine.ls_restrained_S_ definitions.\n\n                   {  sum { w [ Y(obs) - Y(calc) ]^2^ }  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = standard uncertainty\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections"],"_item.name":["_refine.ls_goodness_of_fit_gt"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_goodness_of_fit_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_goodness_of_fit_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_goodness_of_fit_ref":{"_item_description.description":["              The least-squares goodness-of-fit parameter S for all\n               reflections included in the refinement after the final cycle\n               of refinement. Ideally, account should be taken of parameters\n               restrained in the least-squares refinement. See also\n               _refine_ls_restrained_S_ definitions.\n\n                   {  sum | w | Y(obs) - Y(calc) |^2^ |  }^1/2^\n               S = { ----------------------------------- }\n                   {            Nref - Nparam            }\n\n               Y(obs)  = the observed coefficients\n                         (see _refine_ls_structure_factor_coef)\n               Y(calc) = the calculated coefficients\n                         (see _refine_ls_structure_factor_coef)\n               w       = the least-squares reflection weight\n                         [1/(u^2^)]\n               u       = standard uncertainty\n\n               Nref   = the number of reflections used in the refinement\n               Nparam = the number of refined parameters\n\n               and the sum is taken over the specified reflections"],"_item.name":["_refine.ls_goodness_of_fit_ref"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_goodness_of_fit_ref"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_shift_over_su_max":{"_item_description.description":["              The largest ratio of the final least-squares parameter\n               shift to the final standard uncertainty."],"_item.name":["_refine.ls_shift_over_su_max"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_shift_over_esd_max"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_shift/su_max"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_shift_over_su_max_lt":{"_item_description.description":["              An upper limit for the largest ratio of the final\n               least-squares parameter shift to the final\n               standard uncertainty.  This item is used when the largest\n               value of the shift divided by the final standard uncertainty\n               is too small to measure."],"_item.name":["_refine.ls_shift_over_su_max_lt"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_shift_over_su_max"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_shift/su_max_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_shift_over_su_mean":{"_item_description.description":["              The average ratio of the final least-squares parameter\n               shift to the final standard uncertainty."],"_item.name":["_refine.ls_shift_over_su_mean"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_shift_over_esd_mean"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_shift/su_mean"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine.ls_shift_over_su_mean_lt":{"_item_description.description":["              An upper limit for the average ratio of the final\n               least-squares parameter shift to the\n               final standard uncertainty.  This\n               item is used when the average value of the shift divided by\n               the final standard uncertainty is too small to measure."],"_item.name":["_refine.ls_shift_over_su_mean_lt"],"_item.category_id":["refine"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_refine.ls_shift_over_su_mean"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_shift/su_mean_lt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"refine_ls_class":{"_category.description":["              Data items in the REFINE_LS_CLASS category record details\n               about the reflections used for the structure refinement\n               for each reflection class separately."],"_category.id":["refine_ls_class"],"_category.mandatory_code":["no"],"_category_key.name":["_refine_ls_class.code"],"_category_examples.case":["\n    loop_\n        _refine_ls_class.R_factor_gt\n        _refine_ls_class.code\n                0.057    'Main'\n                0.074    'Com'\n                0.064    'NbRefls'\n                0.046    'LaRefls'\n                0.112    'Sat1'\n                0.177    'Sat2'"],"_category_examples.detail":["\n    Example 1 - data for a modulated structure from van Smaalen\n    [J. Phys. Condens. Matter (1991),  3, 1247-1263]."]},"_refine_ls_class.code":{"_item_description.description":["              The code identifying a certain reflection class. This code must\n               match a _reflns_class.code."],"_item.name":["_refine_ls_class.code"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_examples.case":["1","m1","s2"],"_item_aliases.alias_name":["_refine_ls_class_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.d_res_high":{"_item_description.description":["              For each reflection class, the lowest value in angstroms\n               for the interplanar spacings for the reflections used in the\n               refinement. This is called the highest resolution."],"_item.name":["_refine_ls_class.d_res_high"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_refine_ls_class_d_res_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.d_res_low":{"_item_description.description":["              For each reflection class, the highest value in angstroms\n               for the interplanar spacings for the reflections used in the\n               refinement. This is called the lowest resolution."],"_item.name":["_refine_ls_class.d_res_low"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_refine_ls_class_d_res_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.r_factor_gt":{"_item_description.description":["              For each reflection class, the residual factor for significantly\n               intense reflections (see _reflns.threshold_expression) included\n               in the refinement.\n               The reflections also satisfy the resolution limits established by\n               _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.\n               This is the conventional R factor. See also the definition of\n               _refine_ls_class.wR_factor_all.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_refine_ls_class.R_factor_gt"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_class_R_factor_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.r_factor_all":{"_item_description.description":["              For each reflection class, the residual factor for all\n               reflections satisfying the resolution limits established by\n               _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.\n               This is the conventional R factor. See also the\n               definition of _refine_ls_class.wR_factor_all.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_refine_ls_class.R_factor_all"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_class_R_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.r_fsqd_factor":{"_item_description.description":["              For each reflection class, the residual factor R(F^2^) calculated\n               on the squared amplitudes of the observed and calculated\n               structure factors, for the reflections judged significantly\n               intense (i.e. satisfying the threshold specified by\n               _reflns.threshold_expression) and included in the refinement.\n\n               The reflections also satisfy the resolution limits established\n               by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.\n\n                          sum | F(obs)^2^ - F(calc)^2^ |\n               R(Fsqd) = -------------------------------\n                                  sum F(obs)^2^\n\n               F(obs)^2^  = squares of the observed structure-factor amplitudes\n               F(calc)^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_refine_ls_class.R_Fsqd_factor"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_class_R_Fsqd_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.r_i_factor":{"_item_description.description":["              For each reflection class, the residual factor R(I) for the\n               reflections judged significantly intense (i.e. satisfying the\n               threshold specified by _reflns.threshold_expression) and\n               included in the refinement.\n\n               This is most often calculated in Rietveld refinements\n               against powder data, where it is referred to as R~B~ or R~Bragg~\n\n                       sum | I(obs) - I(calc) |\n               R(I) =  ------------------------\n                              sum | I(obs) |\n\n               I(obs)  = the net observed intensities\n               I(calc) = the net calculated intensities\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_refine_ls_class.R_I_factor"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_class_R_I_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refine_ls_class.wr_factor_all":{"_item_description.description":["              For each reflection class, the weighted residual factor for all\n               reflections included in the refinement. The reflections also\n               satisfy the resolution limits established by\n               _refine_ls_class.d_res_high and _refine_ls_class.d_res_low.\n               See also the _refine_ls_class.R_factor_ definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_refine_ls_class.wR_factor_all"],"_item.category_id":["refine_ls_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_refine_ls_class_wR_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refln.class_code":{"_item_description.description":["              The code identifying the class to which this reflection has been\n               assigned. This code must match a value of _reflns_class.code.\n               Reflections may be grouped into classes for a variety of\n               purposes. For example, for modulated structures each reflection\n               class may be defined by the number m=sum|m~i~|, where the m~i~\n               are the integer coefficients that, in addition to h,k,l, index\n               the corresponding diffraction vector in the basis defined\n               for the reciprocal lattice."],"_item.name":["_refln.class_code"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_aliases.alias_name":["_refln_class_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refln.d_spacing":{"_item_description.description":["              The d spacing in angstroms for this reflection. This is related\n               to the (sin theta)/lambda value by the expression\n                    _refln.d_spacing = 2/(_refln.sint/lambda)."],"_item.name":["_refln.d_spacing"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_refln_d_spacing"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refln.include_status":{"_item_description.description":["              Classification of a reflection so as to indicate its status with\n               respect to inclusion in the refinement and the calculation of\n               R factors."],"_item.name":["_refln.include_status"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_refln.status"],"_item_related.function_code":["alternate"],"_item_enumeration.value":["o","<","-","x","h","l"],"_item_enumeration.detail":["                                     (lower-case letter o for 'observed')\n                                      satisfies _refine.ls_d_res_high\n                                      satisfies _refine.ls_d_res_low\n                                      exceeds _reflns.threshold_expression","                                     satisfies _refine.ls_d_res_high\n                                      satisfies _refine.ls_d_res_low\n                                      does not exceed\n                                        _reflns.threshold_expression","systematically absent reflection","unreliable measurement -- not used","does not satisfy _refine.ls_d_res_high","does not satisfy _refine.ls_d_res_low"],"_item_aliases.alias_name":["_refln_include_status"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_refln.mean_path_length_tbar":{"_item_description.description":["              Mean path length in millimetres through the crystal for this\n               reflection."],"_item.name":["_refln.mean_path_length_tbar"],"_item.category_id":["refln"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["millimetres"],"_item_aliases.alias_name":["_refln_mean_path_length_tbar"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns.friedel_coverage":{"_item_description.description":["              The proportion of Friedel-related reflections present in\n               the number of  'independent' reflections specified by\n               the item _reflns.number_all.\n\n               This proportion is calculated as the ratio:\n\n                 [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry)\n\n               where, working from the DIFFRN_REFLN list,\n\n               N(Crystal class) is the number of reflections obtained on\n                  averaging under the symmetry of the crystal class\n               N(Laue symmetry) is the number of reflections obtained on\n                  averaging under the Laue symmetry.\n\n               Examples:\n                 (a) For centrosymmetric structures, the value of\n                     _reflns.Friedel_coverage is\n                     necessarily equal to 0.0, as the crystal class\n                     is identical to the Laue symmetry.\n                 (b) For whole-sphere data for a crystal in the space\n                     group P1, _reflns.Friedel_coverage is equal to 1.0,\n                     as no reflection h k l is equivalent to -h -k -l\n                     in the crystal class and all Friedel pairs\n                     {h k l; -h -k -l} have been measured.\n                 (c) For whole-sphere data in space group Pmm2,\n                    _reflns.Friedel_coverage\n                     will be < 1.0 because although reflections h k l and\n                     -h -k -l are not equivalent when h k l indices are\n                     nonzero, they are when l=0.\n                 (d) For a crystal in space group Pmm2, measurements of the\n                     two inequivalent octants h >= 0, k >=0, l lead to the\n                     same value as in (c), whereas measurements of the\n                     two equivalent octants h >= 0, k, l >= 0 will lead to\n                     a zero value for _reflns.Friedel_coverage."],"_item.name":["_reflns.Friedel_coverage"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0","1.0"],"_item_range.maximum":["0.0","1.0","1.0"],"_item_aliases.alias_name":["_reflns_Friedel_coverage"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns.number_gt":{"_item_description.description":["              The number of reflections in the REFLN list (not the\n               DIFFRN_REFLN list) that are significantly intense, satisfying\n               the criterion specified by _reflns.threshold_expression. This may\n               include Friedel-equivalent reflections (i.e. those which are\n               symmetry-equivalent under the Laue symmetry but inequivalent\n               under the crystal class) according to the nature of the\n               structure and the procedures used. Any special characteristics\n               of the reflections included in the REFLN list should be\n               described using the item _reflns.details."],"_item.name":["_reflns.number_gt"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_reflns_number_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns.threshold_expression":{"_item_description.description":["              The threshold, usually based on multiples of u(I), u(F^2^)\n               or u(F), that serves to identify significantly intense\n               reflections, the number of which is given by _reflns.number_gt.\n               These reflections are used in the calculation of\n               _refine.ls_R_factor_gt."],"_item.name":["_reflns.threshold_expression"],"_item.category_id":["reflns"],"_item.mandatory_code":["no"],"_item_aliases.alias_name":["_reflns_threshold_expression"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"],"_item_related.related_name":["_reflns.observed_criterion"],"_item_related.function_code":["alternate"],"_item_type.code":["text"],"_item_examples.case":["I>2u(I)"]},"reflns_class":{"_category.description":["              Data items in the REFLNS_CLASS category record details\n               of the reflections used to determine the structural\n               parameters for each reflection class."],"_category.id":["reflns_class"],"_category.mandatory_code":["no"],"_category_key.name":["_reflns_class.code"],"_category_examples.case":["\n    loop_\n        _reflns_class.number_gt\n        _reflns_class.code\n               584     'Main'\n               226     'Sat1'\n               50      'Sat2'"],"_category_examples.detail":["\n    Example 1 - example corresponding to the one-dimensional incommensurately\n                modulated structure of K~2~SeO~4~."]},"_reflns_class.code":{"_item_description.description":["              The code identifying a certain reflection class."],"_item.name":["_reflns_class.code"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_examples.case":["1","m1","s2"],"_item_aliases.alias_name":["_reflns_class_code"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.description":{"_item_description.description":["              Description of each reflection class."],"_item.name":["_reflns_class.description"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_examples.case":["m=1 first order satellites","H0L0 common projection reflections"],"_item_aliases.alias_name":["_reflns_class_description"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.d_res_high":{"_item_description.description":["              For each reflection class, the smallest value in angstroms\n               for the interplanar spacings for the reflections used in the\n               refinement. This is called the highest resolution."],"_item.name":["_reflns_class.d_res_high"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_reflns_class_d_res_high"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.d_res_low":{"_item_description.description":["              For each reflection class, the largest value in angstroms\n               for the interplanar spacings for the reflections used in the\n               refinement. This is called the lowest resolution."],"_item.name":["_reflns_class.d_res_low"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_reflns_class_d_res_low"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.number_gt":{"_item_description.description":["              For each reflection class, the number of significantly intense\n               reflections (see _reflns.threshold_expression) in the REFLN\n               list (not the DIFFRN_REFLN list). This may include Friedel-\n               equivalent reflections (i.e. those which are symmetry-equivalent\n               under the Laue symmetry but inequivalent under the crystal\n               class)  according to the nature of the structure and the\n               procedures used. Any special characteristics of the reflections\n               included in the REFLN list should be described using the item\n               _reflns.details."],"_item.name":["_reflns_class.number_gt"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_reflns_class_number_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.number_total":{"_item_description.description":["              For each reflection class, the total number of reflections\n               in the REFLN list (not the DIFFRN_REFLN list). This may\n               include Friedel-equivalent reflections (i.e. those which are\n               symmetry-equivalent under the Laue symmetry but inequivalent\n               under the crystal class) according to the nature of the\n               structure and the procedures used.  Any special characteristics\n               of the reflections included in the REFLN list should be\n               described using the item _reflns.details."],"_item.name":["_reflns_class.number_total"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_reflns_class_number_total"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.r_factor_all":{"_item_description.description":["              For each reflection class, the residual factor for all\n               reflections included in the refinement.\n               The reflections also satisfy the resolution limits established by\n               _reflns_class.d_res_high and _reflns_class.d_res_low.\n               This is the conventional R factor. See also the\n               definition of _reflns_class.wR_factor_all.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_reflns_class.R_factor_all"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_class_R_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.r_factor_gt":{"_item_description.description":["              For each reflection class, the residual factor for significantly\n               intense reflections (see _reflns.threshold_expression) included\n               in the refinement.\n               The reflections also satisfy the resolution limits established by\n               _reflns_class.d_res_high and _reflns_class.d_res_low.\n               This is the conventional R factor. See also the\n               definition of _reflns_class.wR_factor_all.\n\n                   sum | F(obs) - F(calc) |\n               R = ------------------------\n                         sum | F(obs) |\n\n               F(obs)  = the observed structure-factor amplitudes\n               F(calc) = the calculated structure-factor amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_reflns_class.R_factor_gt"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_class_R_factor_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.r_fsqd_factor":{"_item_description.description":["              For each reflection class, the residual factor R(F^2^) calculated\n               on the squared amplitudes of the observed and calculated\n               structure factors for the reflections judged significantly\n               intense (i.e. satisfying the threshold specified by\n               _reflns.threshold_expression) and included in the refinement.\n\n               The reflections also satisfy the resolution limits established\n               by _reflns_class.d_res_high and _reflns_class.d_res_low.\n\n                          sum | F(obs)^2^ - F(calc)^2^ |\n               R(Fsqd) = -------------------------------\n                                  sum F(obs)^2^\n\n               F(obs)^2^  = squares of the observed structure-factor amplitudes\n               F(calc)^2^ = squares of the calculated structure-factor\n                            amplitudes\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_reflns_class.R_Fsqd_factor"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_class_R_Fsqd_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.r_i_factor":{"_item_description.description":["              For each reflection class, the residual factor R(I) for the\n               reflections judged significantly intense (i.e. satisfying the\n               threshold specified by _reflns.threshold_expression) and\n               included in the refinement.\n\n               This is most often calculated in Rietveld refinements\n               against powder data, where it is referred to as R~B~ or R~Bragg~.\n\n                       sum | I(obs) - I(calc) |\n               R(I) =  ------------------------\n                              sum | I(obs) |\n\n               I(obs)  = the net observed intensities\n               I(calc) = the net calculated intensities\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_reflns_class.R_I_factor"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_class_R_I_factor"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_class.wr_factor_all":{"_item_description.description":["              For each reflection class, the weighted residual factors for all\n               reflections included in the refinement. The reflections also\n               satisfy the resolution limits established by\n               _reflns_class.d_res_high and _reflns_class.d_res_low.\n               See also _reflns_class.R_factor_ definitions.\n\n                    ( sum w [ Y(obs) - Y(calc) ]^2^  )^1/2^\n               wR = ( ------------------------------ )\n                    (         sum w Y(obs)^2^       )\n\n               Y(obs)  = the observed amplitude specified by\n                         _refine.ls_structure_factor_coef\n               Y(calc) = the calculated amplitude specified by\n                         _refine.ls_structure_factor_coef\n               w       = the least-squares weight\n\n               and the sum is taken over the reflections of this class."],"_item.name":["_reflns_class.wR_factor_all"],"_item.category_id":["reflns_class"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_class_wR_factor_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.meani_over_sigi_gt":{"_item_description.description":["              The ratio of the mean of the intensities of the significantly\n               intense reflections (see _reflns.threshold_expression) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the significantly intense reflections in this\n               shell."],"_item.name":["_reflns_shell.meanI_over_sigI_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.meanI_over_uI_gt"],"_item_related.function_code":["replaces"],"_item_aliases.alias_name":["_reflns_shell_meanI_over_sigI_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.meani_over_ui_all":{"_item_description.description":["              The ratio of the mean of the intensities of all reflections\n               in this shell to the mean of the standard uncertainties of the\n               intensities of all reflections in this shell."],"_item.name":["_reflns_shell.meanI_over_uI_all"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.meanI_over_sigI_all"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_reflns_shell_meanI_over_uI_all"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.meani_over_ui_gt":{"_item_description.description":["              The ratio of the mean of the intensities of the significantly\n               intense reflections (see _reflns.threshold_expression) in\n               this shell to the mean of the standard uncertainties of the\n               intensities of the significantly intense reflections in this\n               shell."],"_item.name":["_reflns_shell.meanI_over_uI_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.meanI_over_sigI_gt","_reflns_shell.meanI_over_sigI_obs"],"_item_related.function_code":["alternate","alternate"],"_item_aliases.alias_name":["_reflns_shell_meanI_over_uI_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.number_measured_gt":{"_item_description.description":["              The number of significantly intense reflections\n               (see _reflns.threshold_expression) measured for this\n               shell."],"_item.name":["_reflns_shell.number_measured_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_related.related_name":["_reflns_shell.number_measured_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_reflns_shell_number_measured_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.number_unique_gt":{"_item_description.description":["              The total number of significantly intense reflections\n               (see _reflns.threshold_expression) resulting from merging\n               measured symmetry-equivalent reflections for this resolution\n               shell."],"_item.name":["_reflns_shell.number_unique_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_related.related_name":["_reflns_shell.number_unique_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0","0"],"_item_range.maximum":["0",false],"_item_aliases.alias_name":["_reflns_shell_number_unique_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.percent_possible_gt":{"_item_description.description":["              The percentage of geometrically possible reflections\n               represented by significantly intense reflections\n               (see _reflns.threshold_expression) measured for this\n               shell."],"_item.name":["_reflns_shell.percent_possible_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.percent_possible_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0","100.0"],"_item_range.maximum":["0.0","100.0","100.0"],"_item_aliases.alias_name":["_reflns_shell_percent_possible_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.rmerge_f_gt":{"_item_description.description":["              The value of Rmerge(F) for significantly intense reflections\n               (see _reflns.threshold_expression) in a given shell.\n\n                           sum~i~ ( sum~j~ | F~j~ - <F> | )\n               Rmerge(F) = --------------------------------\n                               sum~i~ ( sum~j~ <F> )\n\n               F~j~  = the amplitude of the jth observation of reflection i\n               <F> = the mean of the amplitudes of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."],"_item.name":["_reflns_shell.Rmerge_F_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.Rmerge_F_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_shell_Rmerge_F_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_reflns_shell.rmerge_i_gt":{"_item_description.description":["              The value of Rmerge(I) for significantly intense reflections\n               (see _reflns.threshold_expression) in a given shell.\n\n                           sum~i~ ( sum~j~ | I~j~ - <I> | )\n               Rmerge(I) = --------------------------------\n                               sum~i~ ( sum~j~ <I> )\n\n               I~j~  = the intensity of the jth observation of reflection i\n               <I> = the mean of the intensities of all observations of\n                      reflection i\n\n               sum~i~ is taken over all reflections\n               sum~j~ is taken over all observations of each reflection."],"_item.name":["_reflns_shell.Rmerge_I_gt"],"_item.category_id":["reflns_shell"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_related.related_name":["_reflns_shell.Rmerge_I_obs"],"_item_related.function_code":["alternate"],"_item_range.minimum":["0.0","0.0"],"_item_range.maximum":["0.0",false],"_item_aliases.alias_name":["_reflns_shell_Rmerge_I_gt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"space_group":{"_category.description":["              Contains all the data items that refer to the space group as a\n               whole, such as its name or crystal system. They may be looped,\n               for example, in a list of space groups and their properties.\n\n               Only a subset of the SPACE_GROUP category items appear in\n               this dictionary.  The remainder are found in the symmetry CIF\n               dictionary.\n\n               Space-group types are identified by their number as given in\n               International Tables for Crystallography Vol. A. Specific\n               settings of the space groups can be identified either by their\n               Hall symbol or by specifying their symmetry operations.\n\n               The commonly used Hermann-Mauguin symbol determines the\n               space-group type uniquely but several different Hermann-Mauguin\n               symbols may refer to the same space-group type. A Hermann-Mauguin\n               symbol contains information on the choice of the basis, but not\n               on the choice of origin.  Different formats for the\n               Hermann-Mauguin symbol are found in the symmetry CIF dictionary."],"_category.id":["space_group"],"_category.mandatory_code":["no"],"_category_key.name":["_space_group.id"],"_category_examples.case":["\n    _space_group.id                 1\n    _space_group.name_H-M_alt       'C 2/c'\n    _space_group.IT_number          15\n    _space_group.name_Hall          '-C 2yc'\n    _space_group.crystal_system     monoclinic"],"_category_examples.detail":["\n    Example 1 - the monoclinic space group No. 15 with unique axis b."]},"_space_group.crystal_system":{"_item_description.description":["              The name of the system of geometric crystal classes of space\n               groups (crystal system) to which the space group belongs.\n               Note that rhombohedral space groups belong to the\n               trigonal system."],"_item.name":["_space_group.crystal_system"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_related.related_name":["_symmetry.cell_setting"],"_item_related.function_code":["alternate"],"_item_enumeration.value":["triclinic","monoclinic","orthorhombic","tetragonal","trigonal","hexagonal","cubic"],"_item_aliases.alias_name":["_space_group_crystal_system"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group.id":{"_item_description.description":["              This is the unique identifier for the SPACE_GROUP category."],"_item.name":["_space_group.id"],"_item.category_id":["space_group"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_aliases.alias_name":["_space_group_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group.it_number":{"_item_description.description":["              The number as assigned in International Tables for\n               Crystallography Vol. A, specifying the proper affine class (i.e.\n               the orientation-preserving affine class) of space groups\n               (crystallographic space-group type) to which the space group\n               belongs.  This number defines the space-group type but not\n               the coordinate system in which it is expressed."],"_item.name":["_space_group.IT_number"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_type.code":["int"],"_item_related.related_name":["_symmetry.Int_Tables_number"],"_item_related.function_code":["alternate"],"_item_range.minimum":["1","1","230"],"_item_range.maximum":["1","230","230"],"_item_aliases.alias_name":["_space_group_IT_number"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group.name_hall":{"_item_description.description":["              Space-group symbol defined by Hall.\n\n               Each component of the space-group name is separated by a\n               space or an underscore.  The use of a space is strongly\n               recommended.  The underscore is only retained because it\n               was used in old CIFs.  It should not be\n               used in new CIFs.\n\n               _space_group.name_Hall uniquely defines the space group and\n               its reference to a particular coordinate system.\n\n               Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum\n                    (1981), A37, 921.\n                    [See also International Tables for Crystallography\n                    Vol. B (2001), Chapter 1.4, Appendix 1.4.2.]"],"_item.name":["_space_group.name_Hall"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_related.related_name":["_symmetry.space_group_name_Hall"],"_item_related.function_code":["alternate"],"_item_examples.case":["P 2c -2ac","-I 4bd 2ab 3"],"_item_examples.detail":["equivalent to Pca21","equivalent to Ia3d"],"_item_aliases.alias_name":["_space_group_name_Hall"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group.name_h-m_alt":{"_item_description.description":["              _space_group.name_H-M_alt allows any Hermann-Mauguin symbol\n               to be given. The way in which this item is used is determined\n               by the user and in general is not intended to be interpreted by\n               computer. It may, for example, be used to give one of the\n               extended Hermann-Mauguin symbols given in Table 4.3.2.1 of\n               International Tables for Crystallography Vol. A (2002) or\n               a Hermann-Mauguin symbol for a conventional or unconventional\n               setting.\n\n               Each component of the space-group name is separated by a\n               space or an underscore. The use of a space is strongly\n               recommended.  The underscore is only retained because it\n               was used in old CIFs. It should not be\n               used in new CIFs. Subscripts should appear without special\n               symbols. Bars should be given as negative signs before the\n               numbers to which they apply.\n\n               The commonly used Hermann-Mauguin symbol determines the space-\n               group type uniquely but a given space-group type may be\n               described by more than one Hermann-Mauguin symbol. The space-\n               group type is best described using _space_group.IT_number.\n\n               The Hermann-Mauguin symbol may contain information on the\n               choice of basis, but not on the choice of origin. To\n               define the setting uniquely, use _space_group.name_Hall or\n               list the symmetry operations."],"_item.name":["_space_group.name_H-M_alt"],"_item.category_id":["space_group"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_related.related_name":["_symmetry.space_group_name_H-M"],"_item_related.function_code":["alternate"],"_item_examples.case":["                               loop_\n                                   _space_group.name_H-M_alt\n                                    'C m c m'\n                                    'C 2/c 2/m 21/m'\n                                    'A m a m'"],"_item_examples.detail":["three examples for space group No. 63"],"_item_aliases.alias_name":["_space_group_name_H-M_alt"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"space_group_symop":{"_category.description":["              Contains information about the symmetry operations of the\n               space group."],"_category.id":["space_group_symop"],"_category.mandatory_code":["no"],"_category_key.name":["_space_group_symop.id"],"_category_examples.case":["   loop_\n    _space_group_symop.id\n    _space_group_symop.operation_xyz\n      1    x,y,z\n      2   -x,-y,-z\n      3   -x,1/2+y,1/2-z\n      4    x,1/2-y,1/2+z"],"_category_examples.detail":["\n    Example 1 - The symmetry operations for the space group P21/c."]},"_space_group_symop.id":{"_item_description.description":["              An arbitrary identifier that uniquely labels each symmetry\n               operation in the list."],"_item.name":["_space_group_symop.id"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_related.related_name":["_symmetry_equiv.id"],"_item_related.function_code":["alternate"],"_item_aliases.alias_name":["_space_group_symop_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group_symop.operation_xyz":{"_item_description.description":["               A parsable string giving one of the symmetry operations of the\n                space group in algebraic form.  If W is a matrix representation\n                of the rotational part of the symmetry operation defined by the\n                positions and signs of x, y and z, and w is a column of\n                translations defined by the fractions, an equivalent position\n                X' is generated from a given position X by the equation\n\n                          X' = WX + w\n\n                (Note: X is used to represent bold_italics_x in International\n                Tables for Crystallography Vol. A, Part 5)\n\n                When a list of symmetry operations is given, it must contain\n                a complete set of coordinate representatives which generates\n                all the operations of the space group by the addition of\n                all primitive translations of the space group. Such\n                representatives are to be found as the coordinates of\n                the general-equivalent position in International Tables for\n                Crystallography Vol. A (2002), to which it is necessary to\n                add any centring translations shown above the\n                general-equivalent position.\n\n                That is to say, it is necessary to list explicity all the\n                symmetry operations required to generate all the atoms in\n                the unit cell defined by the setting used."],"_item.name":["_space_group_symop.operation_xyz"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["no"],"_item_type.code":["line"],"_item_related.related_name":["_symmetry_equiv.pos_as_xyz"],"_item_related.function_code":["alternate"],"_item_examples.case":["x,1/2-y,1/2+z"],"_item_examples.detail":["                                glide reflection through the plane (x,1/4,z),\n                                 with glide vector 1/2 c"],"_item_aliases.alias_name":["_space_group_symop_operation_xyz"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_space_group_symop.sg_id":{"_item_description.description":["              This must match a particular value of _space_group.id, allowing\n               the symmetry operation to be identified with a particular space\n               group."],"_item.name":["_space_group_symop.sg_id"],"_item.category_id":["space_group_symop"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_aliases.alias_name":["_space_group_symop_sg_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"valence_param":{"_category.description":["              Data items in the VALENCE_PARAM category define the\n               parameters used for calculating bond valences from bond\n               lengths.  In addition to the parameters, a pointer\n               is given to the reference (in VALENCE_REF) from which\n               the bond-valence parameters were taken."],"_category.id":["valence_param"],"_category.mandatory_code":["no"],"_category_key.name":["_valence_param.atom_1","_valence_param.atom_1_valence","_valence_param.atom_2","_valence_param.atom_2_valence"],"_category_examples.case":["\n    loop_\n    _valence_param.atom_1\n    _valence_param.atom_1_valence\n    _valence_param.atom_2\n    _valence_param.atom_2_valence\n    _valence_param.Ro\n    _valence_param.B\n    _valence_param.ref_id\n    _valence_param.details\n      Cu 2 O -2 1.679 0.37 a .\n      Cu 2 O -2 1.649 0.37 j .\n      Cu 2 N -3 1.64  0.37 m '2-coordinate N'\n      Cu 2 N -3 1.76  0.37 m '3-coordinate N'\n    loop_\n    _valence_ref.id\n    _valence_ref.reference\n      a  'Brown & Altermatt (1985), Acta Cryst. B41, 244-247'\n      j  'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205'\n      m  'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375'"],"_category_examples.detail":["\n    Example 1 - a bond-valence parameter list with accompanying references."]},"_valence_param.atom_1":{"_item_description.description":["              The element symbol of the first atom forming the bond whose\n               bond-valence parameters are given in this category."],"_item.name":["_valence_param.atom_1"],"_item.category_id":["valence_param"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_aliases.alias_name":["_valence_param_atom_1"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.atom_1_valence":{"_item_description.description":["              The valence (formal charge) of the first atom whose\n               bond-valence parameters are given in this category."],"_item.name":["_valence_param.atom_1_valence"],"_item.category_id":["valence_param"],"_item.mandatory_code":["yes"],"_item_type.code":["int"],"_item_aliases.alias_name":["_valence_param_atom_1_valence"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.atom_2":{"_item_description.description":["              The element symbol of the second atom forming the bond whose\n               bond-valence parameters are given in this category."],"_item.name":["_valence_param.atom_2"],"_item.category_id":["valence_param"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_aliases.alias_name":["_valence_param_atom_2"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.atom_2_valence":{"_item_description.description":["              The valence (formal charge) of the second atom whose\n               bond-valence parameters are given in this category."],"_item.name":["_valence_param.atom_2_valence"],"_item.category_id":["valence_param"],"_item.mandatory_code":["yes"],"_item_type.code":["int"],"_item_aliases.alias_name":["_valence_param_atom_2_valence"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.b":{"_item_description.description":["              The bond-valence parameter B used in the expression\n\n                     s = exp[(Ro - R)/B]\n\n               where s is the valence of a bond of length R."],"_item.name":["_valence_param.B"],"_item.category_id":["valence_param"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_valence_param_B"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.details":{"_item_description.description":["              Details of or comments on the bond-valence parameters."],"_item.name":["_valence_param.details"],"_item.category_id":["valence_param"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_aliases.alias_name":["_valence_param_details"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.id":{"_item_description.description":["              An identifier for the valence parameters of a bond between\n               the given atoms."],"_item.name":["_valence_param.id"],"_item.category_id":["valence_param"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_aliases.alias_name":["_valence_param_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.ref_id":{"_item_description.description":["              An identifier which links to the reference to the source\n               from which the bond-valence parameters are taken. A child\n               of _valence_ref.id which it must match."],"_item.name":["_valence_param.ref_id"],"_item.category_id":["valence_param"],"_item.mandatory_code":["no"],"_item_type.code":["code"],"_item_aliases.alias_name":["_valence_param_ref_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_param.ro":{"_item_description.description":["              The bond-valence parameter Ro used in the expression\n\n                     s = exp[(Ro - R)/B]\n\n               where s is the valence of a bond of length R."],"_item.name":["_valence_param.Ro"],"_item.category_id":["valence_param"],"_item.mandatory_code":["no"],"_item_type.code":["float"],"_item_units.code":["angstroms"],"_item_aliases.alias_name":["_valence_param_Ro"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"valence_ref":{"_category.description":["              Data items in the VALENCE_REF category list the references\n               from which the bond-valence parameters have been taken."],"_category.id":["valence_ref"],"_category.mandatory_code":["no"],"_category_key.name":["_valence_ref.id"]},"_valence_ref.id":{"_item_description.description":["              An identifier for items in this category. Parent of\n               _valence_param.ref_id, which must have the same value."],"_item.name":["_valence_ref.id"],"_item.category_id":["valence_ref"],"_item.mandatory_code":["yes"],"_item_type.code":["code"],"_item_aliases.alias_name":["_valence_ref_id"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]},"_valence_ref.reference":{"_item_description.description":["              Literature reference from which the valence parameters\n               identified by _valence_param.id were taken."],"_item.name":["_valence_ref.reference"],"_item.category_id":["valence_ref"],"_item.mandatory_code":["no"],"_item_type.code":["text"],"_item_aliases.alias_name":["_valence_ref_reference"],"_item_aliases.dictionary":["cif_core.dic"],"_item_aliases.version":["2.3"]}}}}},"templ_enum.cif":{"CIF-JSON":{"Metadata":{"cif-version":"2.0","schema-name":"CIF-JSON","schema-version":"0.0.0","schema-url":"http://comcifs.github.io/cif-json.html"},"com_val":{"_dictionary.title":["COM_VAL"],"_dictionary.class":["Template"],"_dictionary.version":["1.4.03"],"_dictionary.date":["2014-06-09"],"_dictionary.uri":["www.iucr.org/cif/dic/com_val.dic"],"_dictionary.ddl_conformance":["3.11.04"],"_description.text":["\n     This dictionary contains commonly used enumeration value sets that\n     are imported into CIF dictionaries."],"_dictionary_audit.version":["1.0.01","1.0.1","1.2.01","1.2.02","1.2.03","1.2.04","1.2.05","1.2.06","1.2.07","1.2.08","1.2.09","1.3.01","1.3.02","1.3.03","1.3.04","1.3.05","1.4.01","1.4.02","1.4.03"],"_dictionary_audit.date":["2005-12-12","2006-02-12","2006-02-21","2006-03-07","2006-06-20","2006-06-27","2006-08-30","2006-11-13","2006-12-14","2007-10-11","2011-03-25","2011-08-03","2011-12-01","2012-05-07","2012-07-08","2012-10-16","2013-03-08","2013-04-16","2014-06-09"],"_dictionary_audit.revision":["\n   Initial version of the TEMPLATES dictionary created from the \n   definitions used in CORE_3 dictionary version 3.5.02","\n   Remove dictionary attributes from a save frame.\n   Change category core_templates to template","\n   File structure to conform with prototype version dictionaries.","\n   Added the template _template.relational_id for the ddl3 dictionary.","\n   Apply DDL 3.6.04 attributes.","\n   Change filename to com_val.dic.\n   apply DDL 3.6.05 changes.\n   add 'context' and 'method' enumerated lists\n   add 'enumeration_default' blocks to this file","\n   In type.contents change constrction of Otag to 'ANchar [_]'","\n   Remove method and context frames","\n     Apply DDL3 3.7.01 attributes.","\n     Correct definitions of Ctag and Otag in _type.contents","\n     Change the syntax of \"Filename\" in type_contents enumeration set.","\n     Remove definition.id lines in keeping with nested imports.       ","\n  Update the DDL version. No Matrix types present.","\n  Update the DDL version. Change dictionary class to Template","\n  Remove type.contents enumeration list","\n  Change all element symbols in the ion-to-elemnt default list to Upper\n  and lower case characters (from all upper).","\n  Changes arising from alerts issued by ALIGN.","\n   Changed type.source 'Measured' to 'Recorded'","\n   Inserted dummy line at top of each frame; this is skipped on import"],"Frames":{"h_m_ref":{"_enumeration_set.state":["P 1","P -1","P 2","P 21","C 2","P m","P c","C m","C c","P 2/m","P 21/m","C 2/m","P 2/c","P 21/c","C 2/c","P 2 2 2","P 2 2 21","P 21 21 2","P 21 21 21","C 2 2 21","C 2 2 2","F 2 2 2","I 2 2 2","I 21 21 21","P m m 2","P m c 21","P c c 2","P m a 2","P c a 21","P n c 2","P m n 21","P b a 2","P n a 21","P n n 2","C m m 2","C m c 21","C c c 2","A m m 2","A e m 2","A m a 2","A e a 2","F m m 2","F d d 2","I m m 2","I b a 2","I m a 2","P m m m","P n n n","P c c m","P b a n","P m m a","P n n a","P m n a","P c c a","P b a m","P c c n","P b c m","P n n m","P m m n","P b c n","P b c a","P n m a","C m c m","C m c e","C m m m","C c c m","C m m e","C c c e","F m m m","F d d d","I m m m","I b a m","I b c a","I m m a","P 4","P 41","P 42","P 43","I 4","I 41","P -4","I -4","P 4/m","P 42/m","P 4/n","P 42/n","I 4/m","I 41/a","P 4 2 2","P 4 21 2","P 41 2 2","P 41 21 2","P 42 2 2","P 42 21 2","P 43 2 2","P 43 21 2","I 4 2 2","I 41 2 2","P 4 m m","P 4 b m","P 42 c m","P 42 n m","P 4 c c","P 4 n c","P 42 m c","P 42 b c","I 4 m m","I 4 c m","I 41 m d","I 41 c d","P -4 2 m","P -4 2 c","P -4 21 m","P -4 21 c","P -4 m 2","P -4 c 2","P -4 b 2","P -4 n 2","I -4 m 2","I -4 c 2","I -4 2 m","I -4 2 d","P 4/m m m","P 4/m c c","P 4/n b m","P 4/n n c","P 4/m b m","P 4/m n c","P 4/n m m","P 4/n c c","P 42/m m c","P 42/m c m","P 42/n b c","P 42/n n m","P 42/m b c","P 42/m n m","P 42/n m c","P 42/n c m","I 4/m m m","I 4/m c m","I 41/a m d","I 41/a c d","P 3","P 31","P 32","R 3","P -3","R -3","P 3 1 2","P 3 2 1","P 31 1 2","P 31 2 1","P 32 1 2","P 32 2 1","R 3 2","P 3 m 1","P 3 1 m","P 3 c 1","P 3 1 c","R 3 m","R 3 c","P -3 1 m","P -3 1 c","P -3 m 1","P -3 c 1","R -3 m","R -3 c","P 6","P 61","P 65","P 62","P 64","P 63","P -6","P 6/m ","P 63/m","P 6 2 2","P 61 2 2","P 65 2 2","P 62 2 2","P 64 2 2","P 63 2 2","P 6 m m","P 6 c c","P 63 c m","P 63 m c","P -6 m 2","P -6 c 2","P -6 2 m","P -6 2 c","P 6/m m m","P 6/m c c","P 63/m c m","P 63/m m c","P 2 3","F 2 3","I 2 3","P 21 3","I 21 3","P m -3","P n -3","F m -3","F d -3","I m -3","P a -3","I a -3","P 4 3 2","P 42 3 2","F 4 3 2","F 41 3 2","I 4 3 2","P 43 3 2","P 41 3 2","I 41 3 2","P -4 3 m","F -4 3 m","I -4 3 m","P -4 3 n","F -4 3 c","I -4 3 d","P m -3 m","P n -3 n","P m -3 n","P n -3 m","F m -3 m","F m -3 c","F d -3 m","F d -3 c","I m -3 m","I a -3 d"],"_enumeration_set.detail":["  1  C1.1","  2  Ci.1","  3  C2.1","  4  C2.2","  5  C2.3","  6  Cs.1","  7  Cs.2","  8  Cs.3","  9  Cs.4"," 10  C2h.1"," 11  C2h.2"," 12  C2h.3"," 13  C2h.4"," 14  C2h.5"," 15  C2h.6"," 16  D2.1"," 17  D2.2"," 18  D2.3"," 19  D2.4"," 20  D2.5"," 21  D2.6"," 22  D2.7"," 23  D2.8"," 24  D2.9"," 25  C2v.1"," 26  C2v.2"," 27  C2v.3"," 28  C2v.4"," 29  C2v.5"," 30  C2v.6"," 31  C2v.7"," 32  C2v.8"," 33  C2v.9"," 34  C2v.10"," 35  C2v.11"," 36  C2v.12"," 37  C2v.13"," 38  C2v.14"," 39  C2v.15"," 40  C2v.16"," 41  C2v.17"," 42  C2v.18"," 43  C2v.19"," 44  C2v.20"," 45  C2v.21"," 46  C2v.22"," 47  D2h.1"," 48  D2h.2"," 49  D2h.3"," 50  D2h.4"," 51  D2h.5"," 52  D2h.6"," 53  D2h.7"," 54  D2h.8"," 55  D2h.9"," 56  D2h.10"," 57  D2h.11"," 58  D2h.12"," 59  D2h.13"," 60  D2h.14"," 61  D2h.15"," 62  D2h.16"," 63  D2h.17"," 64  D2h.18"," 65  D2h.19"," 66  D2h.20"," 67  D2h.21"," 68  D2h.22"," 69  D2h.23"," 70  D2h.24"," 71  D2h.25"," 72  D2h.26"," 73  D2h.27"," 74  D2h.28"," 75  C4.1"," 76  C4.2"," 77  C4.3"," 78  C4.4"," 79  C4.5"," 80  C4.6"," 81  S4.1"," 82  S4.2"," 83  C4h.1"," 84  C4h.2"," 85  C4h.3"," 86  C4h.4"," 87  C4h.5"," 88  C4h.6"," 89  D4.1"," 90  D4.2"," 91  D4.3"," 92  D4.4"," 93  D4.5"," 94  D4.6"," 95  D4.7"," 96  D4.8"," 97  D4.9"," 98  D4.10"," 99  C4v.1","100  C4v.2","101  C4v.3","102  C4v.4","103  C4v.5","104  C4v.6","105  C4v.7","106  C4v.8","107  C4v.9","108  C4v.10","109  C4v.11","110  C4v.12","111  D2d.1","112  D2d.2","113  D2d.3","114  D2d.4","115  D2d.5","116  D2d.6","117  D2d.7","118  D2d.8","119  D2d.9","120  D2d.10","121  D2d.11","122  D2d.12","123  D4h.1","124  D4h.2","125  D4h.3","126  D4h.4","127  D4h.5","128  D4h.6","129  D4h.7","130  D4h.8","131  D4h.9","132  D4h.10","133  D4h.11","134  D4h.12","135  D4h.13","136  D4h.14","137  D4h.15","138  D4h.16","139  D4h.17","140  D4h.18","141  D4h.19","142  D4h.20","143  C3.1","144  C3.2","145  C3.3","146  C3.4","147  C3i.1","148  C3i.2","149  D3.1","150  D3.2","151  D3.3","152  D3.4","153  D3.5","154  D3.6","155  D3.7","156  C3v.1","157  C3v.2","158  C3v.3","159  C3v.4","160  C3v.5","161  C3v.6","162  D3d.1","163  D3d.2","164  D3d.3","165  D3d.4","166  D3d.5","167  D3d.6","168  C6.1","169  C6.2","170  C6.3","171  C6.4","172  C6.5","173  C6.6","174  C3h.1","175  C6h.1","176  C6h.2","177  D6.1","178  D6.2","179  D6.3","180  D6.4","181  D6.5","182  D6.6","183  C6v.1","184  C6v.2","185  C6v.3","186  C6v.4","187  D3h.1","188  D3h.2","189  D3h.3","190  D3h.4","191  D6h.1","192  D6h.2","193  D6h.3","194  D6h.4","195  T.1","196  T.2","197  T.3","198  T.4","199  T.5","200  Th.1","201  Th.2","202  Th.3","203  Th.4","204  Th.5","205  Th.6","206  Th.7","207  O.1","208  O.2","209  O.3","210  O.4","211  O.5","212  O.6","213  O.7","214  O.8","215  Td.1","216  Td.2","217  Td.3","218  Td.4","219  Td.5","220  Td.6","221  Oh.1","222  Oh.2","223  Oh.3","224  Oh.4","225  Oh.5","226  Oh.6","227  Oh.7","228  Oh.8","229  Oh.9","230  Oh.10"]},"ref_set":{"_enumeration_set.state":["001:P 1","002:-P 1","003:P 2y","004:P 2yb","005:C 2y","006:P -2y","007:P -2yc","008:C -2y","009:C -2yc","010:-P 2y","011:-P 2yb","012:-C 2y","013:-P 2yc","014:-P 2ybc","015:-C 2yc","016:P 2 2","017:P 2c 2","018:P 2 2ab","019:P 2ac 2ab","020:C 2c 2","021:C 2 2","022:F 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