diff --git a/templ_attr.cif b/templ_attr.cif index 60490aa9..c24ea354 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -7,12 +7,12 @@ data_TEMPL_ATTR - _dictionary.title TEMPL_ATTR - _dictionary.class Template - _dictionary.version 1.4.10 - _dictionary.date 2023-01-13 - _dictionary.uri www.iucr.org/cif/dic/com_att.dic - _dictionary.ddl_conformance 4.1.0 + _dictionary.title TEMPL_ATTR + _dictionary.class Template + _dictionary.version 1.4.10 + _dictionary.date 2023-02-16 + _dictionary.uri www.iucr.org/cif/dic/com_att.dic + _dictionary.ddl_conformance 4.1.0 _description.text ; This dictionary contains definition attribute sets that are common @@ -23,87 +23,92 @@ data_TEMPL_ATTR save_atom_site_label - _definition.update 2021-10-25 - _description.text -; - This label is a unique identifier for a particular site in the - asymmetric unit of the crystal unit cell. It is made up of - components, _atom_site.label_component_0 to *_6, which may be - specified as separate data items. Component 0 usually matches one - of the specified _atom_type.symbol codes. This is not mandatory - if an _atom_site.type_symbol item is included in the atom site - list. The _atom_site.type_symbol always takes precedence over - an _atom_site.label in the identification of the atom type. The - label components 1 to 6 are optional, and normally only - components 0 and 1 are used. Note that components 0 and 1 are - concatenated, while all other components, if specified, are - separated by an underline character. Underline separators are - only used if higher-order components exist. If an intermediate - component is not used it may be omitted provided the underline - separators are inserted. For example the label 'C233__ggg' is - acceptable and represents the components C, 233, '', and ggg. - Each label may have a different number of components. -; - _type.purpose Encode - _type.source Assigned - _type.container Single - _type.contents Word - loop_ - _description_example.case C12 Ca3g28 Fe3+17 H*251 - C_a_phe_83_a_0 Zn_Zn_301_A_0 - save_ + _definition.update 2021-10-25 + _description.text +; + This label is a unique identifier for a particular site in the asymmetric + unit of the crystal unit cell. It is made up of components, + _atom_site.label_component_0 to *_6, which may be specified as separate + data items. Component 0 usually matches one of the specified + _atom_type.symbol codes. This is not mandatory if an _atom_site.type_symbol + item is included in the atom site list. The _atom_site.type_symbol always + takes precedence over an _atom_site.label in the identification of the atom + type. The label components 1 to 6 are optional, and normally only + components 0 and 1 are used. Note that components 0 and 1 are concatenated, + while all other components, if specified, are separated by an underline + character. Underline separators are only used if higher-order components + exist. If an intermediate component is not used it may be omitted provided + the underline separators are inserted. For example the label 'C233__ggg' is + acceptable and represents the components C, 233, '', and ggg. Each label + may have a different number of components. +; + _type.purpose Encode + _type.source Assigned + _type.container Single + _type.contents Word + + loop_ + _description_example.case + C12 + Ca3g28 + Fe3+17 + H*251 + C_a_phe_83_a_0 + Zn_Zn_301_A_0 + +save_ save_restr_label - _definition.update 2021-10-25 + _definition.update 2021-10-25 _description.text ; Labels of atom sites subtending distance or angle. Atom 2 is the apex for angular restraints. ; - _name.linked_item_id '_atom_site.label' - _type.purpose Encode - _type.source Assigned - _type.container Single - _type.contents Word - save_ + _name.linked_item_id '_atom_site.label' + _type.purpose Encode + _type.source Assigned + _type.container Single + _type.contents Word +save_ save_atom_site_id - _definition.update 2021-10-25 + _definition.update 2021-10-25 _description.text ; - This label is a unique identifier for a particular site in the - asymmetric unit of the crystal unit cell. + This label is a unique identifier for a particular site in the asymmetric + unit of the crystal unit cell. ; - _name.linked_item_id '_atom_site.label' - _type.purpose Link - _type.source Assigned - _type.container Single - _type.contents Word - save_ + _name.linked_item_id '_atom_site.label' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Word +save_ save_rho_coeff - _definition.update 2021-03-01 + _definition.update 2021-03-01 _description.text ; - Specifies a multipole population coefficients P(l,m) for - the atom identified in atom_rho_multipole.atom_label. + Specifies a multipole population coefficients P(l,m) for the atom + identified in atom_rho_multipole.atom_label. ; - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _units.code none - save_ + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code none +save_ save_rho_kappa - _definition.update 2021-03-01 + _definition.update 2021-03-01 _description.text ; A radial function expansion-contraction coefficient @@ -111,176 +116,176 @@ save_rho_kappa kappa'(l) = atom_rho_multipole_kappa.prime[l]) for the atom specified in atom_rho_multipole.atom_label. ; - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _units.code none - save_ + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code none +save_ save_rho_slater - _definition.update 2023-01-13 + _definition.update 2023-01-13 _description.text ; - Items used when the radial dependence of the valence - electron density, R(kappa'(l),l,r), of the atom specified in - atom_rho_multipole.atom_label is expressed as a Slater-type - function [Hansen & Coppens (1978), equation (3)] + Items used when the radial dependence of the valence electron density, + R(kappa'(l),l,r), of the atom specified in _atom_rho_multipole.atom_label + is expressed as a Slater-type function; see + [Hansen & Coppens (1978), equation (3)] ; - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _units.code none - save_ + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code none +save_ save_matrix_pdb - _definition.update 2021-03-18 + _definition.update 2021-03-18 _description.text ; Element of the PDB ORIGX matrix or vector. ; - _type.purpose Number - _type.source Derived - _type.container Single - _type.contents Real - _units.code none - save_ + _type.purpose Number + _type.source Derived + _type.container Single + _type.contents Real + _units.code none +save_ save_matrix_w - _definition.update 2021-03-01 + _definition.update 2021-03-01 _description.text ; Element of the matrix W defined by van Smaalen (1991); (1995) ; - _type.purpose Number - _type.source Derived - _type.container Single - _type.contents Real - _name.category_id cell_subsystem - _units.code none - save_ + _type.purpose Number + _type.source Derived + _type.container Single + _type.contents Real + _name.category_id cell_subsystem + _units.code none +save_ save_ms_index - _definition.update 2014-06-27 + _definition.update 2014-06-27 _description.text ; - Additional Miller indices needed to write the reciprocal vector - in the definition of _diffrn_refln_index.m_list, + Additional Miller indices needed to write the reciprocal vector in the + definition of _diffrn_refln_index.m_list, _diffrn_standard_refln.index_m_list, _exptl_crystal_face.index_m_list. ; - _type.purpose Number - _type.source Recorded - _type.container Single - _type.contents Integer - save_ + _type.purpose Number + _type.source Recorded + _type.container Single + _type.contents Integer +save_ save_index_limit_max - _definition.update 2021-03-01 + _definition.update 2021-03-01 _description.text ; Maximum value of the additional Miller indices appearing in _diffrn_reflns.index_m_* and _reflns.index_m_*. ; - _type.purpose Number - _type.source Recorded - _type.container Single - _type.contents Integer - _units.code none - save_ + _type.purpose Number + _type.source Recorded + _type.container Single + _type.contents Integer + _units.code none +save_ save_index_limit_min - _definition.update 2021-03-01 + _definition.update 2021-03-01 _description.text ; Minimum value of the additional Miller indices appearing in _diffrn_reflns.index_m_* and _reflns.index_m_*. ; - _type.purpose Number - _type.source Recorded - _type.container Single - _type.contents Integer - _units.code none - save_ + _type.purpose Number + _type.source Recorded + _type.container Single + _type.contents Integer + _units.code none +save_ save_cell_angle - _definition.update 2014-06-08 + _definition.update 2014-06-08 _description.text ; The angle between the bounding cell axes. ; - _type.purpose Measurand - _type.source Recorded - _type.container Single - _type.contents Real - _enumeration.range 0.0:180.0 - _units.code degrees - save_ + _type.purpose Measurand + _type.source Recorded + _type.container Single + _type.contents Real + _enumeration.range 0.0:180.0 + _units.code degrees +save_ save_cell_angle_su - _definition.update 2014-06-08 + _definition.update 2014-06-08 _description.text ; Standard uncertainty of the angle between the bounding cell axes. ; - _type.purpose SU - _type.source Recorded - _type.container Single - _type.contents Real - _units.code degrees - save_ + _type.purpose SU + _type.source Recorded + _type.container Single + _type.contents Real + _units.code degrees +save_ save_cell_length - _definition.update 2014-06-08 + _definition.update 2014-06-08 _description.text ; The length of each cell axis. ; - _type.purpose Measurand - _type.source Recorded - _type.container Single - _type.contents Real - _enumeration.range 1.: - _units.code angstroms - save_ + _type.purpose Measurand + _type.source Recorded + _type.container Single + _type.contents Real + _enumeration.range 1.: + _units.code angstroms +save_ save_cell_length_su - _definition.update 2014-06-08 + _definition.update 2014-06-08 _description.text ; Standard uncertainty of the length of each cell axis. ; - _type.purpose SU - _type.source Recorded - _type.container Single - _type.contents Real - _units.code angstroms - save_ + _type.purpose SU + _type.source Recorded + _type.container Single + _type.contents Real + _units.code angstroms +save_ save_site_symmetry - _definition.update 2023-01-10 + _definition.update 2023-01-10 _description.text ; Data item specifying the symmetry operation codes applied to the atom @@ -305,120 +310,123 @@ save_site_symmetry q = 5 + y r = 5 + z ; - _type.purpose Composite - _type.source Derived - _type.container Single - _type.contents Symop - loop_ - _description_example.case - _description_example.detail '4' '4th symmetry operation applied.' - '7_645' '7th symm. posn.; +a on x; -b on y.' - . 'No symmetry or translation to site.' - save_ + _type.purpose Composite + _type.source Derived + _type.container Single + _type.contents Symop + + loop_ + _description_example.case + _description_example.detail + '4' '4th symmetry operation applied.' + '7_645' '7th symm. posn.; +a on x; -b on y.' + . 'No symmetry or translation to site.' + +save_ save_cartn_coord - _definition.update 2012-05-07 + _definition.update 2012-05-07 _description.text ; - The atom site coordinates in angstroms specified according to a - set of orthogonal Cartesian axes related to the cell axes as - specified by the _atom_sites_Cartn_transform.axes description. + The atom site coordinates in angstroms specified according to a set of + orthogonal Cartesian axes related to the cell axes as specified by the + _atom_sites_Cartn_transform.axes description. ; - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _units.code angstroms - save_ + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code angstroms +save_ save_cartn_coord_su - _definition.update 2014-06-08 + _definition.update 2014-06-08 _description.text ; - Standard uncertainty values of the atom site coordinates - in angstroms specified according to a - set of orthogonal Cartesian axes related to the cell axes as - specified by the _atom_sites_Cartn_transform.axes description. + Standard uncertainty values of the atom site coordinates, in angstroms, + specified according to a set of orthogonal Cartesian axes related to the + cell axes as specified by the _atom_sites_Cartn_transform.axes description. ; - _type.purpose SU - _type.source Derived - _type.container Single - _type.contents Real - _units.code angstroms - save_ + _type.purpose SU + _type.source Derived + _type.container Single + _type.contents Real + _units.code angstroms +save_ save_fract_coord - _definition.update 2012-05-07 + _definition.update 2012-05-07 _description.text ; Atom site coordinates as fractions of the cell length values. ; - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _units.code none - save_ + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code none +save_ save_fract_coord_su - _definition.update 2014-06-08 + _definition.update 2014-06-08 _description.text ; - Standard uncertainty value of the atom site coordinates - as fractions of the cell length values. + Standard uncertainty value of the atom site coordinates as fractions of the + cell length values. ; - _type.purpose SU - _type.source Derived - _type.container Single - _type.contents Real - _units.code none - save_ + _type.purpose SU + _type.source Derived + _type.container Single + _type.contents Real + _units.code none +save_ save_label_component - _definition.update 2021-10-21 - _description.text -; - Component_0 is normally a code which matches identically with - one of the _atom_type.symbol codes. If this is the case then the - rules governing the _atom_type.symbol code apply. If, however, - the data item _atom_site.type_symbol is also specified in the - atom site list, component 0 need not match this symbol or adhere - to any of the _atom_type.symbol rules. - Component_1 is referred to as the "atom number". When component 0 - is the atom type code, it is used to number the sites with the - same atom type. This component code must start with at least one - digit which is not followed by a + or - sign (to distinguish it - from the component 0 rules). - Components_2 to 6 contain the identifier, residue, sequence, - asymmetry identifier and alternate codes, respectively. These - codes may be composed of any characters except an underline. -; - _type.purpose Encode - _type.source Assigned - _type.container Single - _type.contents Word - save_ + _definition.update 2021-10-21 + _description.text +; + Component_0 is normally a code which matches identically with one of the + _atom_type.symbol codes. If this is the case then the rules governing the + _atom_type.symbol code apply. If, however, the data item + _atom_site.type_symbol is also specified in the atom site list, component 0 + need not match this symbol or adhere to any of the _atom_type.symbol rules. + + Component_1 is referred to as the "atom number". When component 0 is the + atom type code, it is used to number the sites with the same atom type. + This component code must start with at least one digit which is not + followed by a + or - sign (to distinguish it from the component 0 rules). + + Components_2 to 6 contain the identifier, residue, sequence, asymmetry + identifier and alternate codes, respectively. These codes may be composed + of any characters except an underline. +; + _type.purpose Encode + _type.source Assigned + _type.container Single + _type.contents Word + +save_ save_label_comp - _definition.update 2021-10-21 + _definition.update 2021-10-21 _description.text ; See label_component_0 description. ; - _type.purpose Encode - _type.source Assigned - _type.container Single - _type.contents Word + _type.purpose Encode + _type.source Assigned + _type.container Single + _type.contents Word save_ @@ -468,23 +476,23 @@ save_ save_ncs_matrix_ij - _definition.update 2021-03-01 + _definition.update 2021-03-01 _description.text ; - The [I][J] element of the 3x3 matrix component of a - non-crystallographic symmetry operation. + The [I][J] element of the 3x3 matrix component of a non-crystallographic + symmetry operation. ; - _type.purpose Number - _type.source Derived - _type.container Single - _type.contents Real - _units.code none + _type.purpose Number + _type.source Derived + _type.container Single + _type.contents Real + _units.code none save_ save_rot_matrix_ij - _definition.update 2021-03-01 + _definition.update 2021-03-01 _description.text ; The [I][J] element of the matrix used to rotate the subset of the @@ -497,11 +505,11 @@ save_rot_matrix_ij |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; - _type.purpose Number - _type.source Derived - _type.container Single - _type.contents Real - _units.code none + _type.purpose Number + _type.source Derived + _type.container Single + _type.contents Real + _units.code none save_ @@ -551,273 +559,331 @@ save_ save_aniso_bij - _definition.update 2013-03-08 + _definition.update 2023-02-16 _description.text ; - These are the standard anisotropic atomic displacement components - in angstroms squared which appear in the structure factor term: + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths + The unique elements of the real symmetric matrix are entered by row. - The IUCr Commission on Nomenclature recommends against the use - of B for reporting atomic displacement parameters. U, being - directly proportional to B, is preferred. + The IUCr Commission on Nomenclature recommends against the use of B for + reporting atomic displacement parameters. U, being directly proportional + to B, is preferred [1]. + + Note that U^ij^ = \b^ij^/(2 pi^2^ a*~i~ a*~j~) = B^ij^/(8 pi^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. ; - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _units.code angstrom_squared - save_ + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code angstrom_squared +save_ save_aniso_bij2 - _definition.update 2014-06-12 + _definition.update 2014-06-12 _description.text ; - The [I][J] tdf elements define the overall anisotropic - displacement model if one was refined for this structure. + The [I][J] tdf elements define the overall anisotropic displacement model + if one was refined for this structure. ; - _type.purpose Number - _type.source Derived - _type.container Single - _type.contents Real - _units.code angstrom_squared - save_ + _type.purpose Number + _type.source Derived + _type.container Single + _type.contents Real + _units.code angstrom_squared +save_ save_aniso_bij_su - _definition.update 2021-03-18 + _definition.update 2021-03-18 + _description.text +; + These are the standard uncertainty values (SU) for the standard form of the + B^ij^ anisotropic atomic displacement components (see aniso_bij). Because + these values are TYPE measurand, the su values may in practice be auto + generated as part of the B^ij^ calculation. +; + _type.purpose SU + _type.source Derived + _type.container Single + _type.contents Real + _units.code angstrom_squared + +save_ + +save_aniso_betaij + + _definition.update 2023-02-16 _description.text ; - These are the standard uncertainty values (SU) for the standard - form of the Bij anisotropic atomic displacement components (see - _aniso_BIJ). Because these values are TYPE measurand, the su values - may in practice be auto generated as part of the Bij calculation. + These are the standard unitless anisotropic atomic displacement components + which appear in the structure factor term: + + T = exp{-1 sum~i~ [ sum~j~ (\b^ij^ h~i~ h~j~) ] } + + h = the Miller indices + + The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends against the use of \b for + reporting atomic displacement parameters; U is preferred [1]. + + Note that U^ij^ = \b^ij^/(2 pi^2^ a*~i~ a*~j~) = B^ij^/(8 pi^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. +; + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code none + +save_ + +save_aniso_betaij_su + + _definition.update 2023-02-15 + _description.text +; + These are the standard uncertainty values (SU) for the standard form of the + \b^ij^ anisotropic atomic displacement components (see aniso_betaij). + Because these values are TYPE measurand, the su values may in practice be + auto generated as part of the \b^ij^ calculation. ; - _type.purpose SU - _type.source Derived - _type.container Single - _type.contents Real - _units.code angstrom_squared - save_ + _type.purpose SU + _type.source Derived + _type.container Single + _type.contents Real + _units.code none +save_ save_aniso_uij - _definition.update 2013-03-08 + _definition.update 2023-02-16 _description.text ; - These are the standard anisotropic atomic displacement - components in angstroms squared which appear in the - structure factor term: + These are the standard anisotropic atomic displacement components, in + angstroms squared, which appear in the structure factor term: - T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + T = exp{-2 pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. + + The IUCr Commission on Nomenclature recommends the use of U for reporting + atomic displacement parameters [1]. + + Note that U^ij^ = \b^ij^/(2 pi^2^ a*~i~ a*~j~) = B^ij^/(8 pi^2^) [1]. + + [1] Trueblood, K. N. et al. (1996). Acta Crystallogr. A52(5), 770-781. ; - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _units.code angstrom_squared - save_ + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code angstrom_squared +save_ save_aniso_uij_su - _definition.update 2021-03-18 + _definition.update 2021-03-18 _description.text ; - These are the standard uncertainty values (SU) for the standard - form of the Uij anisotropic atomic displacement components (see - _aniso_UIJ). Because these values are TYPE measurand, the su values - may in practice be auto generated as part of the Uij calculation. + These are the standard uncertainty values (SU) for the standard form of the + U^ij^ anisotropic atomic displacement components (see aniso_uij). Because + these values are TYPE measurand, the su values may in practice be auto + generated as part of the U^ij^ calculation. ; - _type.purpose SU - _type.source Derived - _type.container Single - _type.contents Real - _units.code angstrom_squared - save_ + _type.purpose SU + _type.source Derived + _type.container Single + _type.contents Real + _units.code angstrom_squared + +save_ save_general_su - _type.purpose SU - _type.source Derived - _type.container Single - _type.contents Real + _type.purpose SU + _type.source Derived + _type.container Single + _type.contents Real save_ save_cromer_mann_coeff - _definition.update 2012-11-29 + _definition.update 2012-11-29 _description.text ; - The set of data items used to define Cromer-Mann coefficients - for generation of X-ray scattering factors. + The set of data items used to define Cromer-Mann coefficients for + generation of X-ray scattering factors. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B or International Tables for Crystallography, Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; - _type.purpose Number - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.def_index_id '_atom_type.symbol' - _units.code none - save_ + _type.purpose Number + _type.source Assigned + _type.container Single + _type.contents Real + _enumeration.def_index_id '_atom_type.symbol' + _units.code none +save_ save_hi_ang_fox_coeffs - _definition.update 2012-11-29 + _definition.update 2012-11-29 _description.text ; - The set of data items used to define Fox et al. coefficients - for generation of high angle (s >2.0) X-ray scattering factors. + The set of data items used to define Fox et al. coefficients for generation + of high angle (s > 2.0) X-ray scattering factors. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5 ; - _type.purpose Number - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.def_index_id '_atom_type.symbol' - _units.code none - save_ + _type.purpose Number + _type.source Assigned + _type.container Single + _type.contents Real + _enumeration.def_index_id '_atom_type.symbol' + _units.code none +save_ save_miller_index - _definition.update 2013-04-16 + _definition.update 2013-04-16 _description.text ; The index of a reciprocal space vector. ; - _type.purpose Number - _type.source Recorded - _type.container Single - _type.contents Integer - _units.code none - save_ + _type.purpose Number + _type.source Recorded + _type.container Single + _type.contents Integer + _units.code none +save_ save_orient_matrix - _definition.update 2012-05-07 + _definition.update 2012-05-07 _description.text ; - The set of data items which specify the elements of the matrix of - the orientation of the crystal axes to the diffractometer goniometer. + The set of data items which specify the elements of the matrix of the + orientation of the crystal axes to the diffractometer goniometer. ; - _type.purpose Number - _type.source Recorded - _type.container Single - _type.contents Real - _units.code none - save_ + _type.purpose Number + _type.source Recorded + _type.container Single + _type.contents Real + _units.code none +save_ save_transf_matrix - _definition.update 2012-05-07 + _definition.update 2012-05-07 _description.text ; - The set of data items which specify the elements of the matrix - used to transform the reflection indices _diffrn_refln.hkl - into _refln.hkl. + The set of data items which specify the elements of the matrix used to + transform the reflection indices _diffrn_refln.hkl into _refln.hkl. ; - _type.purpose Number - _type.source Recorded - _type.container Single - _type.contents Real - _units.code none - save_ + _type.purpose Number + _type.source Recorded + _type.container Single + _type.contents Real + _units.code none +save_ save_face_angle - _definition.update 2013-04-15 + _definition.update 2013-04-15 _description.text ; - Diffractometer angle setting when the perpendicular to the specified - crystal face is aligned along a specified direction (e.g. the - bisector of the incident and reflected beams in an optical goniometer. + Diffractometer angle setting when the perpendicular to the specified crystal + face is aligned along a specified direction (e.g. the bisector of the + incident and reflected beams in an optical goniometer. ; - _type.purpose Measurand - _type.source Recorded - _type.container Single - _type.contents Real - _enumeration.range -180.:180. - _units.code degrees - save_ + _type.purpose Measurand + _type.source Recorded + _type.container Single + _type.contents Real + _enumeration.range -180.:180. + _units.code degrees +save_ save_orient_angle - _definition.update 2013-04-15 + _definition.update 2013-04-15 _description.text ; Diffractometer angle of a reflection measured at the centre of the diffraction peak and used to determine _diffrn_orient_matrix.UBIJ. ; - _type.purpose Measurand - _type.source Recorded - _type.container Single - _type.contents Real - _enumeration.range -180.:180. - _units.code degrees - save_ + _type.purpose Measurand + _type.source Recorded + _type.container Single + _type.contents Real + _enumeration.range -180.:180. + _units.code degrees +save_ save_diffr_angle - _definition.update 2013-04-15 + _definition.update 2013-04-15 _description.text ; Diffractometer angle at which the intensity is measured. This was calculated from the specified orientation matrix and the original measured cell dimensions before any subsequent transformations. ; - _type.purpose Number - _type.source Derived - _type.container Single - _type.contents Real - _enumeration.range -180.:180. - _units.code degrees - save_ + _type.purpose Number + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range -180.:180. + _units.code degrees +save_ save_display_colour - _definition.update 2019-01-09 + _definition.update 2019-01-09 _description.text ; - Integer value between 0 and 255 giving the intensity of a - specific colour component (red, green or blue) for the RGB - display colour code. + Integer value between 0 and 255 giving the intensity of a specific colour + component (red, green or blue) for the RGB display colour code. ; - _type.purpose Number - _type.source Recorded - _type.container Single - _type.contents Integer - _enumeration.range 0:255 - _units.code none - save_ + _type.purpose Number + _type.source Recorded + _type.container Single + _type.contents Integer + _enumeration.range 0:255 + _units.code none + +save_ #============================================================================= # The dictionary's attribute creation history. @@ -948,7 +1014,7 @@ save_display_colour Changed the data type in the 'diffr_counts' save frame from 'Count' to 'Integer'. ; - 1.4.10 2023-01-13 + 1.4.10 2023-02-15 ; Corrected a few typos in the descriptions of several save frames. @@ -969,4 +1035,7 @@ save_display_colour Changed atomic labels to 'Word' for conformance with DDL1. Updated description of _site_symmetry. + + Added descriptions for aniso_betaIJ, and aniso_betaIJ_su. + Updated descriptions of aniso_BIJ and aniso_UIJ ;