diff --git a/cif_core.dic b/cif_core.dic index 44f0e79..eb456cb 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -4864,7 +4864,7 @@ save_diffrn_refln.wavelength_id _definition.update 2021-10-27 _description.text ; - Code identifying the wavelength in the diffrn_radiation_wavelength list. + Code identifying the wavelength in the DIFFRN_RADIATION_WAVELENGTH list. ; _name.category_id diffrn_refln _name.object_id wavelength_id @@ -9919,7 +9919,7 @@ save_CHEMICAL_CONN_ATOM the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. In particular, - the chemical_conn_atom data items provide information about the + the CHEMICAL_CONN_ATOM data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide they must also contain symmetry-generated atoms, so as to describe @@ -10023,9 +10023,9 @@ save_chemical_conn_atom.nh ; Total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or - the atom_site list. This number will be the same as + the ATOM_SITE list. This number will be the same as _atom_site.attached_hydrogens only if none of the hydrogen - atoms appear in the atom_site list. + atoms appear in the ATOM_SITE list. ; _name.category_id chemical_conn_atom _name.object_id NH @@ -10086,7 +10086,7 @@ save_CHEMICAL_CONN_BOND _description.text ; The category of data items which specify the connections between - the atoms sites in the chemical_conn_atom list and the nature + the atoms sites in the CHEMICAL_CONN_ATOM list and the nature of the chemical bond between these atoms. These are details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a @@ -10315,10 +10315,10 @@ save_chemical_formula.iupac ; Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules - for any other chemical_formula entries. Typically used for + for any other CHEMICAL_FORMULA entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most - appropriate of the other chemical_formula data names. + appropriate of the other CHEMICAL_FORMULA data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications. ; @@ -29468,12 +29468,12 @@ save_ _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. + Removed all child keys of _exptl_crystal_id. ; 3.0.7 2017-06-10 ; - Added and deprecated symmetry.cell_setting. Removed rhombohedral - option from dREL method for space_group.crystal_system. (James Hester) + Added and deprecated _symmetry.cell_setting. Removed rhombohedral + option from dREL method for _space_group.crystal_system. (James Hester) ; 3.0.8 2017-09-23 ; @@ -29493,9 +29493,9 @@ save_ 3.0.11 2019-09-25 ; Removed the _chemical_conn_bond.distance_su data item. - Changed the purpose of the diffrn_radiation_wavelength.value 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. + _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. @@ -29510,7 +29510,7 @@ save_ _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. + _diffrn_standard_refln.code data items. Updated the definitions of the _geom_hbond.angle_DHA and _geom_hbond.angle_DHA_su data items.