diff --git a/cif_core.dic b/cif_core.dic index a5330d9..61d4982 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -10,7 +10,7 @@ data_CORE_DIC _dictionary.title CORE_DIC _dictionary.class Instance _dictionary.version 3.3.0 - _dictionary.date 2023-07-01 + _dictionary.date 2023-07-05 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic _dictionary.ddl_conformance 4.2.0 @@ -20438,6 +20438,129 @@ save_atom_analytical_source.technique save_ +save_ATOM_SCAT_VERSUS_STOL + + _definition.id ATOM_SCAT_VERSUS_STOL + _definition.scope Category + _definition.class Loop + _definition.update 2023-07-05 + _description.text +; + The CATEGORY of data items used to list atomic scattering factor values for + use in crystallographic structure studies. +; + _name.category_id ATOM + _name.object_id ATOM_SCAT_VERSUS_STOL + + loop_ + _category_key.name + '_atom_scat_versus_stol.atom_type' + '_atom_scat_versus_stol.stol_value' + + _description_example.case +; + loop_ + _atom_scat_versus_stol.atom_type + _atom_scat_versus_stol.stol_value + _atom_scat_versus_stol.scat_value + Ac 0.00 89.00000 + Ac 0.01 88.91457 + Ac 0.02 88.66288 + #... + Ac 4.00 8.24987 + Ac 5.00 5.98858 + Ac 6.00 4.90623 + O 0.00 8.00000 + O 0.01 7.99171 + O 0.02 7.96693 + #... + O 4.00 0.13431 + O 5.00 0.06740 + O 6.00 0.03670 +; + _description_example.detail +; + A listing of the scattering factors for Ac and O in the range + (0, 6.00) reciprocal angstroms. +; +save_ + +save_atom_scat_versus_stol.atom_type + + _definition.id '_atom_scat_versus_stol.atom_type' + _definition.update 2023-07-05 + _description.text +; + The identity of the atom specie(s) representing this atom type. + See _atom_type.symbol for further details. +; + _name.category_id atom_scat_versus_stol + _name.object_id atom_type + _name.linked_item_id '_atom_type.symbol' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Word + +save_ + +save_atom_scat_versus_stol.scat_value + + _definition.id '_atom_scat_versus_stol.scat_value' + _definition.update 2023-07-05 + _description.text +; + The value of the scattering factor of a particular atom type at a particular + stol value. +; + _name.category_id atom_scat_versus_stol + _name.object_id scat_value + _type.purpose Measurand + _type.source Assigned + _type.container Single + _type.contents Real + _units.code electrons + +save_ + +save_atom_scat_versus_stol.scat_value_su + + _definition.id '_atom_scat_versus_stol.scat_value_su' + _definition.update 2023-07-05 + _description.text +; + Standard uncertainty of _atom_scat_versus_stol.scat_value. +; + _name.category_id atom_scat_versus_stol + _name.object_id scat_value_su + _name.linked_item_id '_atom_scat_versus_stol.scat_value' + _units.code electrons + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_atom_scat_versus_stol.stol_value + + _definition.id '_atom_scat_versus_stol.stol_value' + _definition.update 2023-07-05 + _description.text +; + The value of sin(θ)/λ (sin theta over lambda, stol) to which the + accompanying atom symbol and scattering factor value correspond to. + + A regularly spaced grid is strongly recommended. +; + _name.category_id atom_scat_versus_stol + _name.object_id stol_value + _type.purpose Number + _type.source Assigned + _type.container Single + _type.contents Real + _units.code reciprocal_angstroms + +save_ + save_ATOM_SITE _definition.id ATOM_SITE @@ -25100,26 +25223,34 @@ save_atom_type_scat.versus_stol_list _definition.id '_atom_type_scat.versus_stol_list' + loop_ + _definition_replaced.id + _definition_replaced.by + 1 '_atom_scat_versus_stol.atom_type' + 2 '_atom_scat_versus_stol.stol_value' + 3 '_atom_scat_versus_stol.scat_value' + loop_ _alias.definition_id '_atom_type_scat_versus_stol_list' '_atom_type.scat_versus_stol_list' - _definition.update 2013-04-17 + _definition.update 2023-07-05 _description.text ; - List of scattering factors as a function of sin(θ)/λ. - List has the form [[ ] [ ] ....] in increments of 0.01, increasing from 0.0. + Deprecated. Data items from the ATOM_SCAT_VERSUS_STOL category should be + used instead of this item. + + A table of scattering factors as a function of sin(θ)/λ (sin theta over + lambda, stol). This table should be well-commented to indicate the items + present. Regularly formatted lists are strongly recommended. ; _name.category_id atom_type_scat _name.object_id versus_stol_list - _type.purpose Number - _type.source Assigned - _type.container Array - _type.dimension '[]' - _type.contents Real - _units.code none + _type.purpose Describe + _type.source Recorded + _type.container Single + _type.contents Text save_ @@ -27542,7 +27673,7 @@ save_ Changed the purpose of the _diffrn_radiation_wavelength.id data item from 'Encode' to 'Key'. ; - 3.3.0 2023-07-01 + 3.3.0 2023-07-05 ; # Please update the date above and describe the change below until # ready for the next release @@ -27577,4 +27708,11 @@ save_ Redefined _exptl_absorpt.coefficient_mu as a derived measurand item. Added the _exptl_absorpt.coefficient_mu_su data item. + + 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. ;