diff --git a/Detailed_changelog.cif b/Detailed_changelog.cif index 8e0c9ee..c843fbf 100644 --- a/Detailed_changelog.cif +++ b/Detailed_changelog.cif @@ -177,4 +177,187 @@ _dictionary_audit.revision Changed the purpose of the _diffrn_radiation_wavelength.id data item from 'Encode' to 'Key'. +; + 3.3.0 2026-04-20 +; + + Added _atom_type_scat.exponential_polynomial_coefs, Gaussian_coefs, and + inv_Mott_Bethe_coefs to allow for an arbitrary number of coefficients in + the definition of form factors. + + Added a dREL definition method for the _citation.id data item. + + Rewrote the _atom_type.radius_contact evaluation method as a definition + method. + + Added _atom_type.mass_number to record specific isotope identities. + + Changed enumeration of _atom_type.atomic_number, + _atom_type_scat.dispersion_real_Cu, _atom_type_scat.dispersion_imag_Cu, + _atom_type_scat.dispersion_real_Mo, _atom_type_scat.dispersion_imag_Mo + to be defaulted on _atom_type.element_symbol. + + Expanded AUDIT_AUTHOR to include email, phone, and fax contact details. + + Corrected the content type of the _refln.F_complex_su attribute. + + Updated description of _space_group_wyckoff.letter. + + Added a dREL definition method that determines the units of measure to + the definition of the _refln.form_factor_table data item. Changed the + units of several data items to 'unspecified'. + + Added the default value of '1_555' to the site symmetry data items. + + Redefined _exptl_absorpt.coefficient_mu as a derived measurand item. + + Added the _exptl_absorpt.coefficient_mu_su data item. + + Renamed _atom_site.tensor_beta to _atom_site_aniso.matrix_beta and + updated the associated dREL evaluation methods. The old data name was + retained as an alias. Added the _atom_site_aniso.beta_* data items. + + Reverted _atom_type_scat.versus_stol_list to a text-type to regain + compatibility with DDL1 dictionary. + + Added ATOM_SCAT_VERSUS_STOL to allow for the explicit listing of + scattering factor values with respect to sin theta over lambda. + Deprecated the _atom_type_scat.versus_stol_list data item. + + Changed the _type.source attribute of all SU data items to 'Related'. + + Updated dREL evaluation method of the ATOM_TYPE category. + + Changed the purpose of _space_group_Wyckoff.id and _valence_ref.id + from 'Encode' to 'Key'. + + Corrected examples of the _chemical.identifier_InChI and + _chemical.identifier_InChI_key data items. + + Updated description of DIFFRN_RADIATION to remove looping reference. + + Updated the definitions of _diffrn_refln.scale_group_code and + _diffrn_scale_group.code definitions to better reflect that + _diffrn_scale_group.code is the main data item. + + Added the deprecation date for multiple aliases that were originally + deprecated in the DDL1 version of the dictionary. + + Added the _atom_site_fract.symmform and _atom_site_aniso.symmform + data items. + + Added _database_code.BIncStrDB (bm). + + Changed the title of the dictionary to 'CIF_CORE'. + + Renamed the Head category from 'CIF_CORE' to 'CIF_CORE_HEAD'. + + Updated the dictionary description. + + Redefined the _cell_measurement.wavelength data item as a measurand. + Added and immediately deprecated the _cell_measurement.wavelength_su + data item. + + Moved the definition of _publ_contact_author data name into a + separate data item definition and deprecated it in favour of the + _publ_contact_author.name and _publ_contact_author.address data items. + + Added the _audit_support.funding_organization_url and + _audit_support.special_details data items. + + Added opaque identifiers for diffrn_refln and refln categories. + + Added definitions and updated some existing ones with material + relating to electron diffraction (bm, on behalf of NanED group): + Added 'dyn' to _chemical.absolute_configuration. + Added two examples to _diffrn_source.size for NBED and SAED. + New items: + _computing.sample_tracking + _diffrn.precession_semi_angle (and *_su) + _diffrn_measurement.method_precession + _diffrn_measurement.rotation_mode + _diffrn_measurement.sample_tracking + _diffrn_measurement.sample_tracking_method + _diffrn_radiation.illumination_mode + _diffrn_source.convergence_angle + _diffrn_source.ed_diffracting_area_selection + _exptl_crystal.mosaic_block_size (and *_su) + _exptl_crystal.mosaic_method + _exptl_crystal.mosaicity (and *_su) + _refine_diff.potential_max, *_min, *_rms (all with *_su) + _refine.diffraction_theory and _refine.diffraction_theory_details + _refine_ls.abs_structure_z-score + _refine_ls.sample_shape_details + _refine_ls.sample_shape_expression + _refine_ls.sample_thickness (and *_su) + + Added _diffrn.flux_density, _diffrn.total_dose and + _diffrn.total_exposure_time as first step towards characterizing + radiation damage (bm). + + Made _journal.data_validation_number a proper alias of + _journal.validation_number and deleted save frame for the former (bm). + + Removed the _atom_type.key data item. Renamed _space_group_generator.key + to _space_group_generator.id for consistency. (av) + + Added reference to _atom_sites_cartn_transform.matrix, + _atom_sites_fract_transform.matrix, _cell.orthogonal_matrix + and _atom_type_scat.inv_mott_bethe_coefs; also minor editorial + changes to many definitions in the style of International Tables (bm). + + Updated _refln.symmetry_multiplicity (reference to newer version + of ITC) and _reflns_class.r_factor_gt (fixed the formula notation), + plus many minor editorial changes to International Tables style (bm). + + Updated _refln.symmetry_multiplicity and other references to + International Tables Volume A to latest edition (bm). + + Corrected the usage of unknown or missing values in several dREL code + snippets. (av) + + Modified range and extended definition of _cell.formula_units_Z + and added _cell.formula_units_Z_details. (bm) + + Removed the _cell_angle.beta_su and _cell_angle.gamma_su aliases. + + Added _cell.formula_units_Z_prime and *_details. (bm) + + Renamed _geom.bond_distance_min and _geom.contact_distance_min to + _geom.min_bond_distance_cutoff and _geom.min_contact_distance_cutoff + respectively. The original names were not retained as aliases to avoid + name clashes with data names from the msCIF dictionary. + + Updated definitions relating to the bond valence model + (_geom_bond.valence, categories VALENCE and VALENCE_REF) (bm). + + Added _audit_conform.dict_DOI. (bm) + + Changed the content type of _audit_support.funding_organization_doi + from 'Text' to 'Word' and added a note on the escaping special + characters. + + Added _database_code.AMCSD + + Changed the purpose of _valence_param.id from 'Number' to 'Key'. + + _chemical.identifier_InChI_version refers to the software release + version. + + Add data item for PaNET experimental method identifier. + + Added the _dictionary.licensing_SPDX dictionary attribute. + + Corrected the _name.object_id attribute of _atom_site.fract_symmform + and _atom_analytical_mass_loss.temperature_su. + + Moved to ENUMERATION_DEFAULTS for default values. + + Added PIDs for instrumentation. + + Improved DIFFRN_MEASUREMENT category description. + + Corrected the definition of a* in _atom_site.B_iso_or_equiv and + _atom_site.U_iso_or_equiv. [bm, after Nespolo, M. (2024). + J. Appl. Cryst. 57, 1733-1746] ; diff --git a/cif_core.dic b/cif_core.dic index 3ac2878..54c13e9 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -29120,97 +29120,25 @@ save_ ; 3.3.0 2026-05-04 ; - # Please update the date above and describe the change below until - # ready for the next release + Expanded available form factor parameterisations, added support for + isotopes and symmforms for atom sites. More details can be added + regarding organisational funding. - Added _atom_type_scat.exponential_polynomial_coefs, Gaussian_coefs, and - inv_Mott_Bethe_coefs to allow for an arbitrary number of coefficients in - the definition of form factors. + Added the 'BIncStrDB' database code. - Added a dREL definition method for the _citation.id data item. + Deprecated _publ_contact_author.contact_details, replaced by + _publ_contact_author.name and _publ_contact_author.address. - Rewrote the _atom_type.radius_contact evaluation method as a definition - method. + Added a new ATOM_SCAT_VERSUS_STOL category to tabulate scattering + factors. - Added _atom_type.mass_number to record specific isotope identities. + Added new data items to provide more details in the AUDIT_AUTHOR + category. - Changed enumeration of _atom_type.atomic_number, - _atom_type_scat.dispersion_real_Cu, _atom_type_scat.dispersion_imag_Cu, - _atom_type_scat.dispersion_real_Mo, _atom_type_scat.dispersion_imag_Mo - to be defaulted on _atom_type.element_symbol. + Reflections now have opaque identifiers instead of using hkl. - Expanded AUDIT_AUTHOR to include email, phone, and fax contact details. - - Corrected the content type of the _refln.F_complex_su attribute. - - Updated description of _space_group_wyckoff.letter. - - Added a dREL definition method that determines the units of measure to - the definition of the _refln.form_factor_table data item. Changed the - units of several data items to 'unspecified'. - - Added the default value of '1_555' to the site symmetry data items. - - Redefined _exptl_absorpt.coefficient_mu as a derived measurand item. - - Added the _exptl_absorpt.coefficient_mu_su data item. - - Renamed _atom_site.tensor_beta to _atom_site_aniso.matrix_beta and - updated the associated dREL evaluation methods. The old data name was - retained as an alias. Added the _atom_site_aniso.beta_* data items. - - Reverted _atom_type_scat.versus_stol_list to a text-type to regain - compatibility with DDL1 dictionary. - - Added ATOM_SCAT_VERSUS_STOL to allow for the explicit listing of - scattering factor values with respect to sin theta over lambda. - Deprecated the _atom_type_scat.versus_stol_list data item. - - Changed the _type.source attribute of all SU data items to 'Related'. - - Updated dREL evaluation method of the ATOM_TYPE category. - - Changed the purpose of _space_group_Wyckoff.id and _valence_ref.id - from 'Encode' to 'Key'. - - Corrected examples of the _chemical.identifier_InChI and - _chemical.identifier_InChI_key data items. - - Updated description of DIFFRN_RADIATION to remove looping reference. - - Updated the definitions of _diffrn_refln.scale_group_code and - _diffrn_scale_group.code definitions to better reflect that - _diffrn_scale_group.code is the main data item. - - Added the deprecation date for multiple aliases that were originally - deprecated in the DDL1 version of the dictionary. - - Added the _atom_site_fract.symmform and _atom_site_aniso.symmform - data items. - - Added _database_code.BIncStrDB (bm). - - Changed the title of the dictionary to 'CIF_CORE'. - - Renamed the Head category from 'CIF_CORE' to 'CIF_CORE_HEAD'. - - Updated the dictionary description. - - Redefined the _cell_measurement.wavelength data item as a measurand. - Added and immediately deprecated the _cell_measurement.wavelength_su - data item. - - Moved the definition of _publ_contact_author data name into a - separate data item definition and deprecated it in favour of the - _publ_contact_author.name and _publ_contact_author.address data items. - - Added the _audit_support.funding_organization_url and - _audit_support.special_details data items. - - Added opaque identifiers for diffrn_refln and refln categories. - - Added definitions and updated some existing ones with material - relating to electron diffraction (bm, on behalf of NanED group): + Added definitions to support electron diffraction (collaboration with + NanED group): Added 'dyn' to _chemical.absolute_configuration. Added two examples to _diffrn_source.size for NBED and SAED. New items: @@ -29235,69 +29163,30 @@ save_ Added _diffrn.flux_density, _diffrn.total_dose and _diffrn.total_exposure_time as first step towards characterizing - radiation damage (bm). - - Made _journal.data_validation_number a proper alias of - _journal.validation_number and deleted save frame for the former (bm). - - Removed the _atom_type.key data item. Renamed _space_group_generator.key - to _space_group_generator.id for consistency. (av) - - Added reference to _atom_sites_cartn_transform.matrix, - _atom_sites_fract_transform.matrix, _cell.orthogonal_matrix - and _atom_type_scat.inv_mott_bethe_coefs; also minor editorial - changes to many definitions in the style of International Tables (bm). - - Updated _refln.symmetry_multiplicity (reference to newer version - of ITC) and _reflns_class.r_factor_gt (fixed the formula notation), - plus many minor editorial changes to International Tables style (bm). + radiation damage. - Updated _refln.symmetry_multiplicity and other references to - International Tables Volume A to latest edition (bm). + Following determination of Nomenclature Commission, modified range and + extended definition of _cell.formula_units_Z and added + _cell.formula_units_Z_details. - Corrected the usage of unknown or missing values in several dREL code - snippets. (av) - - Modified range and extended definition of _cell.formula_units_Z - and added _cell.formula_units_Z_details. (bm) - - Removed the _cell_angle.beta_su and _cell_angle.gamma_su aliases. - - Added _cell.formula_units_Z_prime and *_details. (bm) + Added _cell.formula_units_Z_prime and *_details. Renamed _geom.bond_distance_min and _geom.contact_distance_min to _geom.min_bond_distance_cutoff and _geom.min_contact_distance_cutoff respectively. The original names were not retained as aliases to avoid name clashes with data names from the msCIF dictionary. - Updated definitions relating to the bond valence model - (_geom_bond.valence, categories VALENCE and VALENCE_REF) (bm). - - Added _audit_conform.dict_DOI. (bm) - - Changed the content type of _audit_support.funding_organization_doi - from 'Text' to 'Word' and added a note on the escaping special - characters. - - Added _database_code.AMCSD + Added _audit_conform.dict_DOI. - Changed the purpose of _valence_param.id from 'Number' to 'Key'. + Added _database_code.AMCSD. - _chemical.identifier_InChI_version refers to the software release - version. + Added data item for PaNET experimental method identifier. - Add data item for PaNET experimental method identifier. + Added data items to capture persistent identifiers (PIDs) of experimental + equipment. Added the _dictionary.licensing_SPDX dictionary attribute. - - Corrected the _name.object_id attribute of _atom_site.fract_symmform - and _atom_analytical_mass_loss.temperature_su. - - Moved to ENUMERATION_DEFAULTS for default values. - - Added PIDs for instrumentation. - - Improved DIFFRN_MEASUREMENT category description. + Renamed the Head category from 'CIF_CORE' to 'CIF_CORE_HEAD'. Corrected the definition of a* in _atom_site.B_iso_or_equiv and _atom_site.U_iso_or_equiv. [bm, after Nespolo, M. (2024).