############################################################################## # # # CIF COMPATIBILITY DICTIONARY # # ---------------------------- # # # # This dictionary contains the names and definitions of data items derivable # # from the rules permitting units of physical quantities to be deduced from # # extensions to their data names, as specified in the original published CIF # # Core dictionary [Hall, Allen & Brown (1991) Acta Cryst. A47, 655-685]. # # These rules are no longer sanctioned, and the datanames in this dictionary # # are supplied only for compatibility with early data files. # # # # The STAR/DDL dictionary is available as the file "ddl_core.dic" # # located at URL ftp://ftp.iucr.ac.uk/pub/ddldic.c95 # # # ############################################################################## data_on_this_dictionary _dictionary_name cif_compat.dic _dictionary_version 1.0 _dictionary_update 1997-01-22 _dictionary_history ; 1996-06-10 Created from cif_core.dic to include datanames with extensions reflecting alternative units as permitted in the original Core (cifdic.c91) BMcM 1997-01-22 Published (via ftp) as Version 1.0 BMcM/IUCr ; data_atom_site_aniso_B_*_nm loop_ _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 components in nanometres squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B~ij~ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; data_atom_site_aniso_B_*_pm loop_ _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 components in picometres squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B~ij~ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; data_atom_site_aniso_U_*_nm loop_ _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 components in nanometres squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U~ij~ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; data_atom_site_aniso_U_*_pm loop_ _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 components in picometres squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U~ij~ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. ; data_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 temperature factor, B(equiv), in nanometres squared, calculated from anisotropic temperature factor parameters. B(equiv) = (1/3) sum~i~[sum~j~(B~ij~ a*~i~ a*~j~ A~i~.A~j~)] A = the real-space cell lengths a* = the reciprocal-space cell lengths B~ij~ = 8 pi^2^ U~ij~ Ref: Fischer, R. X. and Tillmanns, E. (1988). Acta Cryst. C44, 775-776. ; data_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 temperature factor, B(equiv), in picometres squared, calculated from anisotropic temperature factor parameters. B(equiv) = (1/3) sum~i~[sum~j~(B~ij~ a*~i~ a*~j~ A~i~.A~j~)] A = the real-space cell lengths a* = the reciprocal-space cell lengths B~ij~ = 8 pi^2^ U~ij~ Ref: Fischer, R. X. and Tillmanns, E. (1988). Acta Cryst. C44, 775-776. ; data_atom_site_Cartn_*_nm loop_ _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 set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform_axes description. ; data_atom_site_Cartn_*_pm loop_ _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 set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform_axes description. ; data_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 atomic displacement parameter, U(equiv), in nanometres squared, calculated from anisotropic atomic displacement parameters. U(equiv) = (1/3) sum~i~[sum~j~(U~ij~ a*~i~ a*~j~ A~i~.A~j~)] A = the real-space cell lengths a* = the reciprocal-space cell lengths Ref: Fischer, R. X. and Tillmanns, E. (1988). Acta Cryst. C44, 775-776). ; data_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 atomic displacement parameter, U(equiv), in picometres squared, calculated from anisotropic atomic displacement parameters. U(equiv) = (1/3) sum~i~[sum~j~(U~ij~ a*~i~ a*~j~ A~i~.A~j~)] A = the real-space cell lengths a* = the reciprocal-space cell lengths Ref: Fischer, R. X. and Tillmanns, E. (1988). Acta Cryst. C44, 775-776). atomic displacement parameter calculated from anisotropic ; data_atom_type_radius_*_nm loop_ _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 nanometres of this atom type. ; data_atom_type_radius_*_pm loop_ _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 picometres of this atom type. ; data_cell_length_*_nm loop_ _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. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_angle_ values. The values of _diffrn_refln_index_h, *_k, *_l may not corres- pond to these values if a cell transformation took place following the measurement of diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; data_cell_length_*_pm loop_ _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. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_angle_ values. The values of _diffrn_refln_index_h, *_k, *_l may not corres- pond to these values if a cell transformation took place following the measurement of diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; data_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. V = a b c [1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma) + 2 cos(alpha) cos(beta) cos(gamma) ] ^1/2^ a = _cell_length_a b = _cell_length_b c = _cell_length_c alpha = _cell_angle_alpha beta = _cell_angle_beta gamma = _cell_angle_gamma ; data_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.. V = a b c [1 - cos^2^(alpha) - cos^2^(beta) - cos^2^(gamma) + 2 cos(alpha) cos(beta) cos(gamma) ] ^1/2^ a = _cell_length_a b = _cell_length_b c = _cell_length_c alpha = _cell_angle_alpha beta = _cell_angle_beta gamma = _cell_angle_gamma ; data_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 the pressure used to synthesize the sample). ; data_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 (not the temperature of synthesis). ; data_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 the unit cell. If this is not specified, the wavelength is assumed to be the same as that given in _diffrn_radiation_wavelength. ; data_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 the unit cell. If this is not specified, the wavelength is assumed to be the same as that given in _diffrn_radiation_wavelength. ; data_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 changes to a liquid. ; data_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 were measured. ; data_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 diffraction data were measured. ; data_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. ; data_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. ; data_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. ; data_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. ; data_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 measurement to the measurement of this intensity. ; data_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 measurement to the measurement of this intensity. ; data_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 nanometres for this reflection. ; data_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 picometres for this reflection. ; data_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 the intensity of this reflection. This is an important parameter for data collected using energy dispersive detectors or the Laue method. ; data_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 the intensity of this reflection. This is an important parameter for data collected using energy dispersive detectors or the Laue method. ; data_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 calculated from the atomic content of the cell, the density and the radiation wavelength. ; data_exptl_crystal_size_*_cm loop_ _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 the crystal is a sphere or a cylinder then the *_rad item is the radius. These may appear in a list with _exptl_crystal_id if multiple crystals are used in the experiment. ; data_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 centre of rotation of the crystal. ; data_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. ; data_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. ; data_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. ; data_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. ; data_refine_diff_density_*_nm loop_ _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 electrons per nanometre cubed of the electron density in the final difference Fourier map. The *_rms value is measured with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels. ; data_refine_diff_density_*_pm loop_ _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 electrons per picometre cubed of the electron density in the final difference Fourier map. The *_rms value is measured with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels. ; data_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 reflection. ; data_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 reflection. ; data_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 reflection. ; data_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 this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method. ; data_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 this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method. ; data_reflns_d_resolution_*_nm loop_ _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 interplanar spacings in the reflection data. These are the smallest and largest d values. ; data_reflns_d_resolution_*_pm loop_ _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 interplanar spacings in the reflection data. These are the smallest and largest d values. ;