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Merge branch 'master' into add_diffractogram_to_refln
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‎cif_pow.dic‎

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@@ -51,6 +51,212 @@ save_PD_GROUP
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save_
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save_CHEMICAL
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_definition.id CHEMICAL
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_definition.scope Category
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_definition.class Set
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_definition.update 2012-11-22
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_description.text
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;
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The CATEGORY of data items which describe the composition and
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chemical properties of the compound under study. The formula data
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items must be consistent with the density, unit-cell and Z values.
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;
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_name.category_id EXPTL
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_name.object_id CHEMICAL
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_category_key.name '_chemical.phase_id'
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save_
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save_chemical.phase_id
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_definition.id '_chemical.phase_id'
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_definition.update 2025-05-23
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_description.text
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;
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The phase (see _pd_phase.id) to which the chemical information relates.
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;
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_name.category_id chemical
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_name.object_id phase_id
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_name.linked_item_id '_pd_phase.id'
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_type.purpose Link
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_type.source Related
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_type.container Single
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_type.contents Text
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save_
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save_CHEMICAL_CONN_ATOM
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_definition.id CHEMICAL_CONN_ATOM
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_definition.scope Category
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_definition.class Loop
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_definition.update 2021-06-29
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_description.text
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;
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The CATEGORY of data items which describe the 2D chemical structure of
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the molecular species. They allow a 2D chemical diagram to be
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reconstructed for use in a publication or in a database search
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for structural and substructural relationships. In particular,
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the chemical_conn_atom data items provide information about the
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chemical properties of the atoms in the structure. In cases
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where crystallographic and molecular symmetry elements coincide
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they must also contain symmetry-generated atoms, so as to describe
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a complete chemical entity.
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;
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_name.category_id CHEMICAL
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_name.object_id CHEMICAL_CONN_ATOM
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loop_
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_category_key.name
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'_chemical_conn_atom.number'
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'_chemical_conn_atom.phase_id'
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save_
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save_chemical_conn_atom.phase_id
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_definition.id '_chemical_conn_atom.phase_id'
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_definition.update 2025-05-23
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_description.text
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;
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The phase (see _pd_phase.id) to which the chemical connectivity
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relates.
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;
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_name.category_id chemical_conn_atom
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_name.object_id phase_id
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_name.linked_item_id '_pd_phase.id'
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_type.purpose Link
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_type.source Related
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_type.container Single
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_type.contents Text
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save_
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save_CHEMICAL_CONN_BOND
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_definition.id CHEMICAL_CONN_BOND
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_definition.scope Category
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_definition.class Loop
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_definition.update 2021-06-29
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_description.text
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;
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The CATEGORY of data items which specify the connections between
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the atoms sites in the chemical_conn_atom list and the nature
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of the chemical bond between these atoms. These are details about
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the two-dimensional (2D) chemical structure of the molecular species.
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They allow a 2D chemical diagram to be reconstructed for use in a
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publication or in a database search for structural and substructural
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relationships.
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;
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_name.category_id CHEMICAL
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_name.object_id CHEMICAL_CONN_BOND
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loop_
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_category_key.name
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'_chemical_conn_bond.phase_id'
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'_chemical_conn_bond.atom_1'
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'_chemical_conn_bond.atom_2'
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save_
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save_chemical_conn_bond.phase_id
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_definition.id '_chemical_conn_bond.phase_id'
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_definition.update 2025-05-23
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_description.text
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;
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The phase (see _pd_phase.id) to which the chemical connectivity
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relates.
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;
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_name.category_id chemical_conn_bond
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_name.object_id phase_id
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_name.linked_item_id '_pd_phase.id'
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_type.purpose Link
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_type.source Related
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_type.container Single
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_type.contents Text
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save_
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save_CHEMICAL_FORMULA
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_definition.id CHEMICAL_FORMULA
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_definition.scope Category
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_definition.class Set
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_definition.update 2023-01-13
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_description.text
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;
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The CATEGORY of data items which specify the composition and chemical
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properties of the compound. The formula data items must agree
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with those that specify the density, unit-cell and Z values.
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The following rules apply to the construction of the data items
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_chemical_formula.analytical, *.structural and *.sum. For the
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data item *.moiety the formula construction is broken up into
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residues or moieties, i.e. groups of atoms that form a molecular
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unit or molecular ion. The rules given below apply within each
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moiety, but different requirements apply to the way that moieties
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are connected (see _chemical_formula.moiety).
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1. Only recognized element symbols may be used.
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2. Each element symbol is followed by a 'count' number. A count of
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'1' may be omitted.
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3. A space or parenthesis must separate each cluster of (element
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symbol + count).
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4. Where a group of elements is enclosed in parentheses, the
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multiplier for the group must follow the closing parentheses.
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That is, all element and group multipliers are assumed to be
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printed as subscripted numbers. [An exception to this rule
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exists for *.moiety formulae where pre- and post-multipliers
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are permitted for molecular units].
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5. Unless the elements are ordered in a manner that corresponds to
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their chemical structure, as in _chemical_formula.structural,
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the order of the elements within any group or moiety
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depends on whether or not carbon is present. If carbon is
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present, the order should be: C, then H, then the other
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elements in alphabetical order of their symbol. If carbon is
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not present, the elements are listed purely in alphabetical order
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of their symbol. This is the 'Hill' system used by Chemical
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Abstracts. This ordering is used in _chemical_formula.moiety
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and _chemical_formula.sum.
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_chemical_formula.IUPAC '[Mo (C O)4 (C18 H33 P)2]'
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_chemical_formula.moiety 'C40 H66 Mo O4 P2'
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_chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo'
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_chemical_formula.sum 'C40 H66 Mo O4 P2'
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_chemical_formula.weight 768.81
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;
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_name.category_id CHEMICAL
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_name.object_id CHEMICAL_FORMULA
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_category_key.name '_chemical_formula.phase_id'
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save_
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save_chemical_formula.phase_id
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_definition.id '_chemical_formula.phase_id'
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_definition.update 2025-05-23
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_description.text
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;
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The phase (see _pd_phase.id) to which the chemical formula
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relates.
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;
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_name.category_id chemical_formula
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_name.object_id phase_id
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_name.linked_item_id '_pd_phase.id'
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_type.purpose Link
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_type.source Related
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_type.container Single
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_type.contents Text
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save_
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save_PD_AMORPHOUS
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_definition.id PD_AMORPHOUS
@@ -12523,4 +12729,7 @@ save_
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Added child key data name of _pd_diffractogram.id to refln category.
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Update refln category keys to match core.
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Added children of _pd_phase.id as key data names of CHEMICAL_*
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categories.
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;

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