Index

Core dictionary version 3.3.0

Revision history

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Version 3.0.5 ()
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       Merged in most symmetry dictionary definitions (James Hester)

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Version 3.0.6 ()
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       Adjusted and removed keys for changes in dREL operation.
       _citation_id added to key list of citation_author (James Hester).
       _diffrn.crystal_id removed as diffrn is Set category. Changed
       EXPTL_CRYSTAL to Set type in keeping with current use patterns.
       Removed all child keys of exptl_crystal_id.

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Version 3.0.7 ()
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       Added and deprecated symmetry.cell_setting. Removed rhombohedral
       option from dREL method for space_group.crystal_system. (James Hester)

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Version 3.0.8 ()
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       Added missing items from DDL1 version: _citation.doi, _audit.block_doi
       _citation.publisher, _database.dataset_doi,
       _publ_contact_author.id_orcid, _publ_author.id_orcid (James Hester)

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Version 3.0.9 ()
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       Rewrote CITATION category description to cover all relevant uses rather
       than only publication-related uses (James Hester).

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Version 3.0.10 ()
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       Added DATABASE_RELATED category (James Hester).

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Version 3.0.11 ()
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       Removed the _chemical_conn_bond.distance_su data item.
       Changed the purpose of the diffrn_radiation_wavelength.value data item
       from 'Number' to 'Measurand'. Added the
       diffrn_radiation_wavelength.value_su data item.

       Replaced all instances of the _definition.replaced_by data item with
       data items from the DEFINITION_REPLACED category.

       Marked the _atom_site.refinement_flags data item as deprecated and
       replaced by the _atom_site.refinement_flags_posn,
       _atom_site.refinement_flags_adp and _atom_site.refinement_flags_occupancy
       data items.

       Changed the _type.purpose from 'Encode' to 'Link' in the definitions of
       the _geom_angle.atom_site_label_2, _valence_param_atom_1,
       _valence_param_atom_2, _valence_param_ref_id, _atom_site_aniso.label
       and _atom_type_scat.symbol data items. Removed the _name.linked_item_id
       data item from the definitions of the _diffrn_scale_group.code and
       diffrn_standard_refln.code data items.

       Updated the definitions of the _geom_hbond.angle_DHA and
       _geom_hbond.angle_DHA_su data items.

       Corrected the definitions of the _cell_measurement.temperature_su and
       _cell_measurement.pressure_su data items.

       Corrected a typo in the definitions of the _geom_contact.distance and
       _geom_torsion.angle and data items.

       Changed the content type of multiple data items from 'Index' or 'Count'
       to 'Integer' and assigned the appropriate enumeration range if needed.

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Version 3.0.12 ()
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       Adjusted the ranges of _geom_bond.angle and _geom_hbond.angle_DHA to
       be 0:180 degrees.

       Changed dREL methods for Cartesian transformation matrix elements
       to calculate default values rather than required values.

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Version 3.0.13 ()
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       Changed all synthetic identifiers ('id') to be Text, and removed dREL.
       Validation method for _space_group.crystal_system removed as it contained
       undefined dREL functions "throw" and "alert".

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Version 3.0.14 ()
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       Added opaque author identifiers to AUDIT_AUTHOR and PUBL_AUTHOR as well
       as relevant linking identifiers to AUDIT_CONTACT_AUTHOR and
       PUBL_CONTACT_AUTHOR.

       Added _diffrn_measurement.specimen_attachment_type.

       Changed to DDL version 4.

       Removed all instances of the _category.key_id attribute since it is no
       longer defined in the DDLm reference dictionary.

       Miscellaneous corrections to dREL and fixing typos.

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Version 3.1.0 ()
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       Replaced _model_site.adp_eigen_system with _model_site.adp_eigenvectors
       and _model_site.adp_eigenvalues.

       Added additional enumeration values to the _journal_index.type data item
       definition.

       Numerous corrections to measurement units.

       Numerous improvements to types and harmonisation of spelling.

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Version 3.2.0 ()
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       Added data names to allow multi-data-block expression of data sets.

       Deprecated and replaced _diffrn_radiation.type and
       _diffrn_radiation.xray_symbol.

       Added _diffrn_refln.intensity* data items.

       Added the _exptl_absorpt.special_details data item.

       Added categories and data names to allow for the elemental composition
       of specimens to be recorded.

       Corrections and additions for conformance with DDL1.

       Explicitly added _diffrn_source.details to the list items that replaced
       _diffrn_source.description.

       Added the _citation.URL and _journal.paper_URL data items.

       Added the _journal.paper_number and _journal.paper_pages data items.

       Reparented CELL to DIFFRN category and added key data names to allow
       multiple cells for different diffraction conditions. Deprecated
       _cell_measurement.temperature,pressure data names.

       Changed the purpose of the _diffrn_radiation_wavelength.id data item
       from 'Encode' to 'Key'.

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Version 3.3.0 ()
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       Expanded available form factor parameterisations, added support for
       isotopes and symmforms for atom sites. More details can be added
       regarding organisational funding.

       Added the 'BIncStrDB' database code.

       Deprecated _publ_contact_author.contact_details, replaced by
       _publ_contact_author.name and _publ_contact_author.address.

       Added a new ATOM_SCAT_VERSUS_STOL category to tabulate scattering
       factors.

       Added new data items to provide more details in the AUDIT_AUTHOR
       category.

       Reflections now have opaque identifiers instead of using hkl.

       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:
           _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_radiation.beam_flux,
       _diffrn.total_dose and _diffrn.total_exposure_time as first
       step towards characterizing radiation damage.

       Following determination of Nomenclature Commission, modified range and
       extended definition of _cell.formula_units_Z and added
       _cell.formula_units_Z_details.

       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.

       Added _audit_conform.dict_DOI.

       Added _database_code.AMCSD.

       Added 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.
       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).
       J. Appl. Cryst. 57, 1733-1746]

       Added AUDIT_DATASET for identifying datasets.

       Added _space_group.reference_setting, _space_group.transform_Pp_abc, and
       _space_group.transform_Qq_xyz from symCIF to SPACE_GROUP.

       Remove _exptl_crystal.id as it is present in multiblock dictionary.

       Changed 'elements' to 'operations' in _space_group.multiplicity.

       _reflns_shell.d_res_limits is not the key to the category.

       Added Thorkildsen reference to _atom_type_scat.Gaussian_coefs
       and _atom_type_scat.exponential_polynomial_coefs.

       Modified phone and fax definitions to support mobile numbers, and
       updated examples with valid test numbers.

       Updated _publ_requested.category to latest IUCr journal requirements.

       Added _diffrn_measurement.ambient_temperature_device_make.
       Enhanced form factor parameterisations through reprovision of
       _atom_type_scat.inv_mott_bethe_as
       _atom_type_scat.inv_mott_bethe_bs
       _atom_type_scat.inv_mott_bethe_c
       _atom_type_scat.gaussian_as
       _atom_type_scat.gaussian_bs
       _atom_type_scat.gaussian_c
       _atom_type_scat.cromer_mann_as
       _atom_type_scat.cromer_mann_bs

       Removed:
       _atom_type_scat.inv_mott_bethe_coefs
       _atom_type_scat.gaussian_coefs
       _atom_type_scat.cromer_mann_coeffs

       Removed _cell.diffrn_id, _cell_measurement.condition_id,
       _cell_measurement.diffrn_id and _diffrn.id as they belong
       logically in the multiblock dictionary.

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