############################################################################## # NOTE: This version of the CIF Core Dictionary is a draft of the # # revised version being considered for approval by the IUCr # # Committee for the Maintenance of the CIF Standard. It is # # hereby released to the general community for comment and # # criticism. Production software should not rely on the new # # features within this draft being available in the future. # # # # Please direct any comments on the definitions in this version # # to the Coordinating Secretary of COMCIFS, Brian McMahon, at # # IUCr, 5 Abbey Square, Chester CH1 2HU, England (bm@iucr.ac.uk). # ############################################################################## ############################################################################## # # # CIF CORE DEFINITIONS # # -------------------- # # # # This dictionary contains the names and definitions of the Core data items # # recognised by the International Union of Crystallography for the exchange # # of data between laboratories and submissions to journals and databases. # # # # The STAR/DDL dictionary is available as the file "ddldic.c93". # # # ############################################################################## global_ _dictionary_name cifdic.c94 _dictionary_version 2.0 _dictionary_update 1994-03-01 _dictionary_history ; 1991-05-27 Created from CIF Dictionary text. SRH 1991-05-30 Validated with CYCLOPS & CIF ms. SRH 1991-06-03 Adjustments to some definitions. SRH 1991-06-06 Adjustments a la B. McMahon. SRH 1991-06-18 Additions & some redefinitions. SRH 1991-07-04 Corrected 90:0 in *_detect_slit_. SRH 1991-09-20 Additions & some redefinitions. SRH 1991-09-20 Final published version. IUCr 1991-11-12 Add _diffrn_ambient_environment. SRH 1991-11-12 Allow 'c' for _atom_site_calc_flag. SRH 1993-02-23 Apply global_ and 'unknown' -> '?' SRH 1993-03-05 Changes resulting from MM dictionary. SRH 1993-05-20 Changes arising from new DDL commands. SRH 1993-08-05 Additional finetuning pre-Beijing. SRH 1993-12-22 Introductory sections added to categories. BMcM 1993-12-22 Additional categories from mm work: _audit_author, _citation, _atom_sites_fract_tran_matrix. BMcM 1994-03-01 Add 'undef' to _refine_ls_hydrogen_treatment. BMcM 1994-03-01 Add '_publ_section_exptl_prep' and '*_refinement'. BMcM 1994-03-01 Add 'atom_site_aniso_ratio'. BMcM ; _list no _list_mandatory no _list_level 1 _enumeration ? _enumeration_default ? ################# ## _atom_site_ ## ################# data_atom_site_[] _name '_atom_site_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom O1 .4154(4) .5699(1) .3026(0) .060(1) Uani ? ? C2 .5630(5) .5087(2) .3246(1) .060(2) Uani ? ? C3 .5350(5) .4920(2) .3997(1) .048(1) Uani ? ? N4 .3570(3) .5558(1) .4167(0) .039(1) Uani ? ? C5 .3000(5) .6122(2) .3581(1) .045(1) Uani ? ? O21 .6958(5) .4738(2) .2874(1) .090(2) Uani ? ? C31 .4869(6) .3929(2) .4143(2) .059(2) Uani ? ? C32 .2552(7) .3558(2) .3953(2) .073(2) Uani ? ? C321 .209(1) .3542(4) .3211(3) .111(4) Uani ? ? C322 .230(1) .2626(3) .4264(3) .149(5) Uani ? ? C41 .2034(4) .5476(2) .4682(1) .041(1) Uani ? ? # - - - - data truncated for brevity - - - - H321C .04(1) .318(3) .320(2) .14000 Uiso ? ? H322A .25(1) .272(4) .475(3) .19000 Uiso ? ? H322B .34976 .22118 .40954 .19000 Uiso calc C322 H322C .08(1) .234(4) .397(3) .19000 Uiso ? ? H412 -.007(6) .447(2) .552(2) .08000 Uiso ? ? H513B .115(7) .757(3) .426(2) .09000 Uiso ? ? H513C .329(6) .817(2) .430(2) .09000 Uiso ? ? ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _atom_site_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_22 _atom_site_aniso_B_33 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_23 _atom_site_aniso_type_symbol O1 .071(1) .076(1) .0342(9) .008(1) .0051(9) -.0030(9) O C2 .060(2) .072(2) .047(1) .002(2) .013(1) -.009(1) C C3 .038(1) .060(2) .044(1) .007(1) .001(1) -.005(1) C N4 .037(1) .048(1) .0325(9) .0025(9) .0011(9) -.0011(9) N C5 .043(1) .060(1) .032(1) .001(1) -.001(1) .001(1) C # - - - - data truncated for brevity - - - - O21 .094(2) .109(2) .068(1) .023(2) .038(1) -.010(1) O C51 .048(2) .059(2) .049(1) .002(1) -.000(1) .007(1) C C511 .048(2) .071(2) .097(3) -.008(2) -.003(2) .010(2) C C512 .078(2) .083(2) .075(2) .009(2) -.005(2) .033(2) C C513 .074(2) .055(2) .075(2) .004(2) .001(2) -.010(2) C # - - - - data truncated for brevity - - - - ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _atom_site_ category record details about the atom sites in a crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions, and so on. ; data_atom_site_aniso_B_ loop_ _name '_atom_site_aniso_B_11' '_atom_site_aniso_B_12' '_atom_site_aniso_B_13' '_atom_site_aniso_B_22' '_atom_site_aniso_B_23' '_atom_site_aniso_B_33' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_aniso_label' _related_item '_atom_site_aniso_U_' _related_function constant loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms squared' *1.0 '_pm' 'picometres squared' /10000. '_nm' 'nanometres squared' *100. _definition ; These are the standard anisotropic atomic displacement components which appear in the structure factor term: exp(-1/4 sum~i~ sum~j~ B~ij~ h~i~ h~j~ a*~i~ a*~j~). The components may be entered in any order. ; data_atom_site_aniso_label _name '_atom_site_aniso_label' _category atom_site _type char _list yes _list_mandatory yes _list_link_parent '_atom_site_label' _definition ; Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site_label of the associated atom coordinate list and conform with the same rules described in _atom_site_label. ; data_atom_site_aniso_ratio _name '_atom_site_aniso_ratio' _category atom_site _type numb _list yes _list_reference '_atom_site_aniso_label' _enumeration_range 1.0: _definition ; Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. ; data_atom_site_aniso_type_symbol _name '_atom_site_aniso_type_symbol' _category atom_site _type char _list yes _list_reference '_atom_site_aniso_label' _list_link_parent '_atom_site_type_symbol' _definition ; This _atom_type_symbol code links the anisotropic atom parameters to the atom type data associated with this site and must match one of the _atom_type_symbol codes in this list. ; data_atom_site_aniso_U_ loop_ _name '_atom_site_aniso_U_11' '_atom_site_aniso_U_12' '_atom_site_aniso_U_13' '_atom_site_aniso_U_22' '_atom_site_aniso_U_23' '_atom_site_aniso_U_33' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_aniso_label' _related_item '_atom_site_aniso_B_' _related_function constant loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms squared' *1.0 '_pm' 'picometres squared' /10000. '_nm' 'nanometres squared' *100. _definition ; These are the standard anisotropic atomic displacement components which appear in the structure factor term: exp(-2pi^2^ sum~i~ sum~j~ U~ij~ h~i~ h~j~ a*~i~ a*~j~). The components may be entered in any order. ; data_atom_site_attached_hydrogens _name '_atom_site_attached_hydrogens' _category atom_site _type numb _list yes _list_reference '_atom_site_label' _enumeration_range 0:4 _enumeration_default 0 loop_ _example _example_detail 2 'water oxygen' 1 'hydroxyl oxygen' 4 'ammonium nitrogen' _definition ; The number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given. ; data_atom_site_B_iso_or_equiv _name '_atom_site_B_iso_or_equiv' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_range 0.0: _related_item '_atom_site_U_iso_or_equiv' _related_function constant loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms squared' *1.0 '_pm' 'picometres squared' /10000. '_nm' 'nanometres squared' *100. _definition ; Isotropic temperature factor parameter, or equivalent isotropic temperature factor calculated from anisotropic temperature factor parameters. The latter must be calculated as B(equiv) = (1/3) sumi{sumj(Bij a*i a*j Ai.Aj)} where A are the real cell, a* the reciprocal cell lengths, and Bij = 8pi**2Uij (see Fischer R X and Tillmanns E, Acta Cryst. C44 (1988) 775-776). ; data_atom_site_calc_attached_atom _name '_atom_site_calc_attached_atom' _category atom_site _type char _list yes _list_reference '_atom_site_label' _enumeration_default '.' _definition ; The _atom_site_label of the atom site to which the 'geometry- calculated' atom site is attached. ; data_atom_site_calc_flag _name '_atom_site_calc_flag' _category atom_site _type char _list yes _list_reference '_atom_site_label' loop_ _enumeration _enumeration_detail d 'determined from diffraction measurements' calc 'calculated from molecular geometry' c 'abbreviation for "calc"' dum 'dummy site with meaningless coordinates' _enumeration_default d _definition ; A standard code to signal if the site data has been determined by diffraction data or calculated from the geometry of surrounding sites, or has been assigned dummy coordinates. The abbreviation 'c' may be used in place of 'calc'. ; data_atom_site_Cartn_ loop_ _name '_atom_site_Cartn_x' '_atom_site_Cartn_y' '_atom_site_Cartn_z' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The atom site coordinates specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform_axes description. ; data_atom_site_chemical_conn_number _name '_atom_site_chemical_conn_number' _category atom_site _type numb _list yes _list_link_parent '_chemical_conn_atom_number' _list_reference '_atom_site_label' _enumeration_range 1: _definition ; This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom_number. ; data_atom_site_constraints _name '_atom_site_constraints' _category atom_site _type char _list yes _list_reference '_atom_site_label' _enumeration_default '.' _example 'pop=1.0-pop(Zn3)' _definition ; A description of the constraints applied to parameters at this site during refinement. See also _atom_site_refinement_flags and _refine_ls_number_constraints. ; data_atom_site_description _name '_atom_site_description' _category atom_site _type char _list yes _list_reference '_atom_site_label' _example 'Ag/Si disordered' _definition ; A description of special aspects of this site. See also _atom_site_refinement_flags. ; data_atom_site_disorder_assembly _name '_atom_site_disorder_assembly' _category atom_site _type char _list yes _list_reference '_atom_site_label' loop_ _example _example_detail A 'disordered methyl assembly with groups 1 and 2' B 'disordered sites related by a mirror' S 'disordered sites independent of symmetry' _definition ; A code which identifies disordered atom sites in a crystal structure belonging to a common assembly of disordered groups. Unique sites within an assembly are grouped according to the type of disorder. Each group of sites is identified by a _atom_site_disorder_group code. ; data_atom_site_disorder_group _name '_atom_site_disorder_group' _category atom_site _type char _list yes _list_reference '_atom_site_label' loop_ _example _example_detail 1 'unique disordered site in group 1' 2 'unique disordered site in group 2' -1 'symmetry-independent disordered site' _definition ; A code that identifies a group of unique sites within a specific disorder assembly (see _atom_site_disorder_assembly). There may be one or more groups in a specific assembly of disordered sites. Sites with the code "-1" are considered to be unique in the cell (i.e. independent of the space group symmetry). ; data_atom_site_fract_ loop_ _name '_atom_site_fract_x' '_atom_site_fract_y' '_atom_site_fract_z' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_default 0.0 _definition ; Atom site coordinates as fractions of the _cell_length_ values. ; data_atom_site_label _name '_atom_site_label' _category atom_site _type char _list yes _list_mandatory yes loop_ _list_link_child '_atom_site_aniso_label' '_geom_angle_atom_site_label_1' '_geom_angle_atom_site_label_2' '_geom_angle_atom_site_label_3' '_geom_bond_atom_site_label_1' '_geom_bond_atom_site_label_2' '_geom_contact_atom_site_label_1' '_geom_contact_atom_site_label_2' '_geom_torsion_atom_site_label_1' '_geom_torsion_atom_site_label_2' '_geom_torsion_atom_site_label_3' '_geom_torsion_atom_site_label_4' loop_ _example C12 Ca3g28 Fe3+17 H*251 boron2a C_a_phe_83_a_0 Zn_Zn_301_A_0 _definition ; The _atom_site_label is a unique identifier for a particular site in the crystal. This code is made up of a sequence of up to seven 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. ; data_atom_site_label_component_ loop_ _name '_atom_site_label_component_0' '_atom_site_label_component_1' '_atom_site_label_component_2' '_atom_site_label_component_3' '_atom_site_label_component_4' '_atom_site_label_component_5' '_atom_site_label_component_6' _category atom_site _type char _list yes _list_reference '_atom_site_label' _definition ; 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 id and alternate codes, respectively. These codes may be composed of any characters except an underline. ; data_atom_site_occupancy _name '_atom_site_occupancy' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_range 0.0:1.0 _enumeration_default 1.0 _definition ; The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. ; data_atom_site_refinement_flags _name '_atom_site_refinement_flags' _category atom_site _type char _list yes _list_reference '_atom_site_label' loop_ _enumeration _enumeration_detail . 'no refinement constraints' S 'special position constraint on site' G 'rigid group refinement of site' R 'riding atom site attached to non-riding atom' D 'distance or angle restraint on site' T 'thermal displacement constraints' U 'Uiso or Uij restraint (rigid bond)' P 'partial occupancy constraint' _definition ; A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. ; data_atom_site_restraints _name '_atom_site_restraints' _category atom_site _type char _list yes _list_reference '_atom_site_label' _example 'restrained to planar ring' _definition ; A description of restraints applied to specific parameters at this site during refinement. See also _atom_site_refinement_flags and _refine_ls_number_restraints. ; data_atom_site_symmetry_multiplicity _name '_atom_site_symmetry_multiplicity' _category atom_site _type numb _list yes _list_reference '_atom_site_label' _enumeration_range 1:192 _definition ; The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography, Vol. A (1987). ; data_atom_site_thermal_displace_type _name '_atom_site_thermal_displace_type' _category atom_site _type char _list yes _list_reference '_atom_site_label' loop_ _enumeration _enumeration_detail Uani 'anisotropic Uij' Uiso 'isotropic U' Uovl 'overall U' Umpe 'multipole expansion U' Bani 'anisotropic Bij' Biso 'isotropic B' Bovl 'overall B' _definition ; A standard code used to describe the type of atomic displacement parameters used for the site. ; data_atom_site_type_symbol _name '_atom_site_type_symbol' _category atom_site _type char _list yes _list_reference '_atom_site_label' _list_link_parent '_atom_type_symbol' _list_link_child '_atom_site_aniso_type_symbol' loop_ _example Cu Cu2+ dummy Fe3+Ni2+ S- H* H(SDS) _definition ; A code to identify the atom specie(s) occupying this site. This code must match a corresponding _atom_type_symbol. The specification of this code is optional if component 0 of the _atom_site_label is used for this purpose. See _atom_type_symbol. ; data_atom_site_U_iso_or_equiv _name '_atom_site_U_iso_or_equiv' _category atom_site _type numb _type_conditions esd _list yes _list_reference '_atom_site_label' _enumeration_range 0.0:10.0 _related_item '_atom_site_B_iso_or_equiv' _related_function constant loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms squared' *1.0 '_pm' 'picometres squared' /10000. '_nm' 'nanometres squared' *100. _definition ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter calculated from anisotropic atomic displacement parameters. The latter must be calculated as U(equiv) = (1/3) sumi{sumj(Uij a*i a*j Ai.Aj)} where A are the real-cell and a* the reciprocal-cell lengths [see Fischer, R. X. and Tillmanns, E. (1988). Acta Cryst. C44, 775-776)]. ; data_atom_site_Wyckoff_symbol _name '_atom_site_Wyckoff_symbol' _category atom_site _type char _list yes _list_reference '_atom_site_label' _definition ; The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987). ; ################## ## _atom_sites_ ## ################## data_atom_sites_[] _name '_atom_sites_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _atom_sites_Cartn_transform_axes 'c along z, astar along x, b along y' _atom_sites_Cartn_tran_matrix_11 58.39 _atom_sites_Cartn_tran_matrix_12 0.00 _atom_sites_Cartn_tran_matrix_13 0.00 _atom_sites_Cartn_tran_matrix_21 0.00 _atom_sites_Cartn_tran_matrix_22 86.70 _atom_sites_Cartn_tran_matrix_23 0.00 _atom_sites_Cartn_tran_matrix_31 0.00 _atom_sites_Cartn_tran_matrix_32 0.00 _atom_sites_Cartn_tran_matrix_33 46.27 ; ; Example 1 - based on PDB entry 5HVP and/or laboratory records for the structure corresponding to PDB entry 5HVP ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _atom_sites_ category record details about the crystallographic cell and cell transformations, which are common to all atom sites. ; data_atom_sites_Cartn_tran_matrix_ loop_ _name '_atom_sites_Cartn_tran_matrix_11' '_atom_sites_Cartn_tran_matrix_12' '_atom_sites_Cartn_tran_matrix_13' '_atom_sites_Cartn_tran_matrix_21' '_atom_sites_Cartn_tran_matrix_22' '_atom_sites_Cartn_tran_matrix_23' '_atom_sites_Cartn_tran_matrix_31' '_atom_sites_Cartn_tran_matrix_32' '_atom_sites_Cartn_tran_matrix_33' _category atom_sites _type numb _definition ; Matrix elements used to transform fractional coordinates to orthogonal Cartesian coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. |11 12 13| x x' |21 22 23| ( y ) fractional = ( y' ) Cartesian |31 32 33| z z' ; data_atom_sites_Cartn_transform_axes _name '_atom_sites_Cartn_transform_axes' _category atom_sites _type char _example 'a parallel to x; b in the plane of y & z' _definition ; A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transform- ation matrix _atom_sites_Cartn_tran_matrix_. ; data_atom_sites_fract_tran_matrix_ loop_ _name '_atom_sites_fract_tran_matrix_11' '_atom_sites_fract_tran_matrix_12' '_atom_sites_fract_tran_matrix_13' '_atom_sites_fract_tran_matrix_21' '_atom_sites_fract_tran_matrix_22' '_atom_sites_fract_tran_matrix_23' '_atom_sites_fract_tran_matrix_31' '_atom_sites_fract_tran_matrix_32' '_atom_sites_fract_tran_matrix_33' _category atom_sites _type numb _definition ; Matrix elements used to transform orthogonal Cartesian coordi- nates to fractional coordinates. The axial alignments of this transformation are described in _atom_sites_Cartn_transform_axes. |11 12 13| x x' |21 22 23| ( y ) Cartesian = ( y' ) fractional |31 32 33| z z' ; data_atom_sites_solution_ loop_ _name '_atom_sites_solution_primary' '_atom_sites_solution_secondary' '_atom_sites_solution_hydrogens' _category atom_sites _type char loop_ _enumeration _enumeration_detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' _definition ; Codes which identify the methods used to locate the initial atomic sites. The *_primary code identifies how the first atom sites were determined; the *_secondary code identifies how the remaining non-hydrogen sites were located; and the *_hydrogens code identifies how the hydrogens were located. ; ################# ## _atom_type_ ## ################# data_atom_type_[] _name '_atom_type_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2B ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _atom_type_ category record details about properties of the atoms that occupy the atom sites, such as the atomic scattering factors. ; data_atom_type_analytical_mass_% _name '_atom_type_analytical_mass_%' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range 0.0: _definition ; Mass percentage of this atom type derived from chemical analysis. ; data_atom_type_description _name '_atom_type_description' _category atom_type _type char _list yes _list_reference '_atom_type_symbol' loop_ _example deuterium 0.34Fe+0.66Ni _definition ; A description of the atom(s) designated by this atom type. In most cases this will be the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. ; data_atom_type_number_in_cell _name '_atom_type_number_in_cell' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range 0: _definition ; Total number of atoms of this atom type in the unit cell. ; data_atom_type_oxidation_number _name '_atom_type_oxidation_number' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range -6:6 _enumeration_default 0 _definition ; Formal oxidation state of this atom type in the structure. ; data_atom_type_radius_ loop_ _name '_atom_type_radius_bond' '_atom_type_radius_contact' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_range 0.0:4.0 loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The effective intra- and intermolecular bonding radii of this atom type. ; data_atom_type_scat_Cromer_Mann_ loop_ _name '_atom_type_scat_Cromer_Mann_a1' '_atom_type_scat_Cromer_Mann_a2' '_atom_type_scat_Cromer_Mann_a3' '_atom_type_scat_Cromer_Mann_a4' '_atom_type_scat_Cromer_Mann_b1' '_atom_type_scat_Cromer_Mann_b2' '_atom_type_scat_Cromer_Mann_b3' '_atom_type_scat_Cromer_Mann_b4' '_atom_type_scat_Cromer_Mann_c' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _definition ; The Cromer-Mann scattering-factor coefficients used to calculate the scattering factors for this atom type. May be entered in any order. See International Tables for X-ray Crystallography, Vol. IV, Table 2.2B (1974); or International Tables for Crystallog- raphy, Vol. C, Tables 6.1.1.4 and 6.1.1.5 (1991). ; data_atom_type_scat_dispersion_ loop_ _name '_atom_type_scat_dispersion_imag' '_atom_type_scat_dispersion_real' _category atom_type _type numb _list yes _list_reference '_atom_type_symbol' _enumeration_default 0.0 _definition ; The imaginary and real components of the anomalous dispersion scattering factors, f'' and f' (in electrons) for this atom type and the radiation given in _diffrn_radiation_wavelength. ; data_atom_type_scat_source _name '_atom_type_scat_source' _category atom_type _type char _list yes _list_reference '_atom_type_symbol' _example 'International Tables Vol IV Table 2.4.6B' _definition ; Reference to source of scattering factors used for this atom type ; data_atom_type_scat_versus_stol_list _name '_atom_type_scat_versus_stol_list' _category atom_type _type char _list yes _list_reference '_atom_type_symbol' _definition ; A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended ; data_atom_type_symbol _name '_atom_type_symbol' _category atom_type _type char _list yes _list_mandatory yes _list_link_child '_atom_site_type_symbol' loop_ _example C Cu2+ H(SDS) dummy FeNi _definition ; The code used to identify the atom specie(s) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underline with the additional proviso that digits designate an oxidation state and must be followed by a + or - character. ; ############# ## _audit_ ## ############# data_audit_[] _name '_audit_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _audit_creation_date 1991-03-20 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ; 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec'd by co-editor with diagram as manuscript HL7. 1991-04-17 adjustments based on first referees report. 1991-04-18 adjustments based on second referees report. ; ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _audit_ category record details about the creation and subsequent updating of the CIF. ; data_audit_creation_date _name '_audit_creation_date' _category audit _type char _example 1990-07-12 _definition ; A date that the CIF was created. The date format is yyyy-mm-dd. ; data_audit_creation_method _name '_audit_creation_method' _category audit _type char _example 'spawned by the program QBEE' _definition ; A description of how data was entered into the CIF. ; data_audit_update_record _name '_audit_update_record' _category audit _type char _example '1990-07-15 Updated by the Co-editor' _definition ; A record of any changes to the CIF. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record. ; #################### ## _audit_author_ ## #################### data_audit_author_[] _name '_audit_author_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Need example here ; ; Example 1 - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _audit_author_ category record details about the author(s) of the CIF. ; data_audit_author_address _name '_audit_author_address' _category audit_author _type char _list yes _list_reference '_audit_author_name' _example ; Department Institute Street City and postcode COUNTRY ; _definition ; The address of an author of this CIF. If there are multiple authors, _audit_author_address will be looped with _audit_author_name. ; data_audit_author_name _name '_audit_author_name' _category audit_author _type char _list yes _list_mandatory yes loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' _definition ; The name of an author of this CIF. If there are multiple authors, _audit_author_name will be looped with _audit_author_address. The family name(s) followed by a comma, precedes the first name(s) or initial(s). ; ############################ ## _audit_contact_author_ ## ############################ data_audit_contact_author_[] _name '_audit_contact_author_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Need example here ; ; Example 1 - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _audit_contact_author_ category record details about the name and address of the author to be contacted concerning the contents of this CIF. ; data_audit_contact_author_address _name '_audit_contact_author_address' _category audit_contact_author _type char _example ; Department Institute Street City and postcode COUNTRY ; _definition ; The mailing address of the author of the CIF to whom correspon- dence should be addressed. ; data_audit_contact_author_email _name '_audit_contact_author_email' _category audit_contact_author _type char loop_ _example name@host.domain.country uur5@banjo.bitnet _definition ; The electronic mail address of the author of the CIF to whom correspondence should be addressed, in a form recognisable to international networks. ; data_audit_contact_author_fax _name '_audit_contact_author_fax' _category audit_contact_author _type char _example '(12) 34 947 7334' _definition ; The facsimile telephone number of the author of the CIF to whom correspondence should be addressed. The international code is given in brackets and any extension number is preceded by 'ext'. ; data_audit_contact_author_name _name '_audit_contact_author_name' _category audit_contact_author _type char loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' _definition ; The name of the author of the CIF to whom correspondence should be addressed. The family name(s) followed by a comma, precedes the first name(s) or initial(s). ; data_audit_contact_author_phone _name '_audit_contact_author_phone' _category audit_contact_author _type char _example '(12) 34 947 7330 ext 5543' _definition ; The telephone number of the author of the CIF to whom correspondence should be addressed. The international code is given in brackets and any extension number is preceded by 'ext'. ; ############ ## _cell_ ## ############ data_cell_[] _name '_cell_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _cell_length_a 5.959(1) _cell_length_b 14.956(1) _cell_length_c 19.737(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1759.0(3) End of Example 1 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _cell_ category record details about the crystallographic cell parameters. ; data_cell_angle_ loop_ _name '_cell_angle_alpha' '_cell_angle_beta' '_cell_angle_gamma' _category cell _type numb _type_conditions esd _enumeration_range 0.0:180.0 _enumeration_default 90.0 _definition ; Unit-cell angles in degrees of the reported structure. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_length_a, *_b and *_c. The values of _diffrn_refln_index_h, *_k, *_l may not corres- pond to these values if a cell transformation took place following the measurement of diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; data_cell_formula_units_Z _name '_cell_formula_units_Z' _category cell _type numb _enumeration_range 1: _definition ; The number of the formula units in the unit cell as specified by _chemical_formula_structural, _chemical_formula_moiety or _chemical_formula_sum. ; data_cell_length_ loop_ _name '_cell_length_a' '_cell_length_b' '_cell_length_c' _category cell _type numb _type_conditions esd _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; Unit-cell lengths corresponding to the structure reported. The values of _refln_index_h, *_k, *_l must correspond to the cell defined by these values and _cell_angle_ values. The values of _diffrn_refln_index_h, *_k, *_l may not corres- pond to these values if a cell transformation took place following the measurement of diffraction intensities. See also _diffrn_reflns_transf_matrix_. ; data_cell_special_details _name '_cell_special_details' _category cell _type char loop_ _example 'pseudo-orthorhombic' 'standard setting from 45 deg rotation around c' _definition ; A description of special aspects of the cell choice, noting possible alternative settings. ; data_cell_volume _name '_cell_volume' _category cell _type numb _type_conditions esd _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'cubic Angstroms' *1.0 '_pm' 'cubic picometres' /1.0E+6 '_nm' 'cubic nanometres' *1000. _definition ; Volume calculated from _cell_length_ and _cell_angle_ values. ; ######################## ## _cell_measurement_ ## ######################## data_cell_measurement_[] _name '_cell_measurement_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _cell_measurement_temperature 293 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 25 _cell_measurement_theta_max 31 End of Example 1 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _cell_measurement_ category record details about the measurement of the crystallographic cell parameters. ; data_cell_measurement_pressure _name '_cell_measurement_pressure' _category cell_measurement _type numb _type_conditions esd loop_ _units_extension _units_description _units_conversion ' ' 'kilopascals' *1.0 '_GPa' 'gigapascals' *1.0E+6 _definition ; The pressure at which the unit-cell parameters were measured (not the pressure used to synthesize the sample). ; data_cell_measurement_radiation _name '_cell_measurement_radiation' _category cell_measurement _type char loop_ _example 'neutron' 'Cu K\a' 'synchrotron' _definition ; Description of the radiation used to measure the unit-cell data. See also _cell_measurement_wavelength. ; data_cell_measurement_reflns_used _name '_cell_measurement_reflns_used' _category cell_measurement _type numb _definition ; The total number of reflections used to determine the unit cell. These reflections may be specified as _cell_measurement_refln_ data items. ; data_cell_measurement_temperature _name '_cell_measurement_temperature' _category cell_measurement _type numb _type_conditions esd _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Kelvin' +0 '_C' 'Celsius' +273.0 _definition ; The temperature at which the unit-cell parameters were measured (not the temperature of synthesis). ; data_cell_measurement_theta_ loop_ _name '_cell_measurement_theta_max' '_cell_measurement_theta_min' _category cell_measurement _type numb _enumeration_range 0.0:90.0 _definition ; The maximum and minimum theta angles in degrees of reflections used to measure the unit cell. ; data_cell_measurement_wavelength _name '_cell_measurement_wavelength' _category cell_measurement _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The wavelength of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be the same as that given in _diffrn_radiation_wavelength. ; ############################## ## _cell_measurement_refln_ ## ############################## data_cell_measurement_refln_[] _name '_cell_measurement_refln_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; End of Example 1 ; ; Example 1 - need example here ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _cell_measurement_refln_ category record details about the reflections used in determination of the crystallographic cell parameters. The _cell_measurement_refln_ data items would in general be used only for diffractometer data. ; data_cell_measurement_refln_index_ loop_ _name '_cell_measurement_refln_index_h' '_cell_measurement_refln_index_k' '_cell_measurement_refln_index_l' _category cell_measurement_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of a reflection used for unit cell measurements. ; data_cell_measurement_refln_theta _name '_cell_measurement_refln_theta' _category cell_measurement_refln _type numb _list yes _list_reference '_cell_measurement_refln_index_' _enumeration_range 0.0:90.0 _definition ; Theta angle in degrees for the reflection used for unit-cell measurement with the indices _cell_measurement_refln_index_. ; ################ ## _chemical_ ## ################ data_chemical_[] _name '_chemical_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _chemical_name_systematic trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _chemical_ category record details about the composition and chemical properties of the compounds. The formula data items must agree with those that specify the density, unit-cell and Z values. ; data_chemical_compound_source _name '_chemical_compound_source' _category chemical _type char loop_ _example 'From Norilsk (USSR)' 'Extracted from the bark of Cinchona Naturalis' _definition ; Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product. ; data_chemical_melting_point _name '_chemical_melting_point' _category chemical _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Kelvin' +0 '_C' 'Celsius' +273.0 _definition ; The melting point of the crystal. ; data_chemical_name_common _name '_chemical_name_common' _category chemical _type char _example '1-bromoestradiol' _definition ; Trivial name by which compound is commonly known. ; data_chemical_name_mineral _name '_chemical_name_mineral' _category chemical _type char _example chalcopyrite _definition ; Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also _chemical_compound_source. ; data_chemical_name_structure_type _name '_chemical_name_structure_type' _category chemical _type char loop_ _example perovskite sphalerite A15 _definition ; Commonly used structure-type name. Usually only applied to minerals or inorganic compounds. ; data_chemical_name_systematic _name '_chemical_name_systematic' _category chemical _type char _example '1-bromoestra-1,3,5(10)-triene-3,17\b-diol' _definition ; IUPAC or Chemical Abstracts full name of compound. ; ########################## ## _chemical_conn_atom_ ## ########################## data_chemical_conn_atom_[] _name '_chemical_conn_atom_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _chemical_conn_ category record details about the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publica- tion or in a database search for structural and substructural relationships. The chemical connectivity specification uses two related lists of looped data. These are the _chemical_conn_atom_ list and the _chemical_conn_bond_ list. 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 that the _chemical_conn_ data items will always describe a complete chemical entity. ; data_chemical_conn_atom_charge _name '_chemical_conn_atom_charge' _category chemical_conn_atom _type numb _list yes _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range -6:6 _enumeration_default 0 loop_ _example _example_detail 1 'for an ammonium nitrogen' -1 'for a chloride ion' _definition ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; data_chemical_conn_atom_display_ loop_ _name '_chemical_conn_atom_display_x' '_chemical_conn_atom_display_y' _category chemical_conn_atom _type numb _list yes _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range 0.0:1.0 _definition ; The 2D Cartesian coordinates (x,y) of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. If absent, values will be assigned by the journals' or database staff. ; data_chemical_conn_atom_NCA _name '_chemical_conn_atom_NCA' _category chemical_conn_atom _type numb _list yes _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range 0: _definition ; The Number of Connected Atoms excluding terminal hydrogen atoms. ; data_chemical_conn_atom_NH _name '_chemical_conn_atom_NH' _category chemical_conn_atom _type numb _list yes _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range 0: _definition ; The 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 _atom_site_attached_hydrogens only if none of the hydrogen atoms appear in the _atom_site_ list. ; data_chemical_conn_atom_number _name '_chemical_conn_atom_number' _category chemical_conn_atom _type numb _list yes loop_ _list_link_child '_atom_site_chemical_conn_number' '_chemical_conn_bond_atom_1' '_chemical_conn_bond_atom_2' _list_reference '_chemical_conn_atom_type_symbol' _enumeration_range 1: _definition ; The chemical sequence number to be associated with this atom. Within an _atom_site_ list this number must match with one of the _atom_site_chemical_conn_number values. ; data_chemical_conn_atom_type_symbol _name '_chemical_conn_atom_type_symbol' _category chemical_conn_atom _type char _list yes _list_mandatory yes _definition ; A code identifying the atom type. This code must match an _atom_type_symbol code in the _atom_type_ list; or be a recognizable element symbol. ; ########################## ## _chemical_conn_bond_ ## ########################## data_chemical_conn_bond_[] _name '_chemical_conn_bond_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _chemical_conn_ category record details about the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publica- tion or in a database search for structural and substructural relationships. The chemical connectivity specification uses two related lists of looped data. These are the _chemical_conn_atom_ list and the _chemical_conn_bond_ list. The _chemical_conn_bond_ data items specify the connections between the atoms in the _chemical_conn_atom_ list and the nature of the chemical bond between these atoms. ; data_chemical_conn_bond_atom_ loop_ _name '_chemical_conn_bond_atom_1' '_chemical_conn_bond_atom_2' _category chemical_conn_bond _type numb _list yes _list_link_parent '_chemical_conn_atom_number' _enumeration_range 1: _definition ; Atom numbers which must match with chemical sequence numbers specified as _chemical_conn_atom_number values. These link the bond connection to the chemical numbering and atom sites. ; data_chemical_conn_bond_type _name '_chemical_conn_bond_type' _category chemical_conn_bond _type char _list yes _list_reference '_chemical_conn_bond_atom_' loop_ _enumeration _enumeration_detail sing 'single bond' doub 'double bond' trip 'triple bond' quad 'quadruple bond' arom 'aromatic bond' poly 'polymeric bond' delo 'delocalized double bond' pi 'pi bond' _enumeration_default sing _definition ; The chemical bond type associated with the connection between the two sites _chemical_conn_bond_atom_1 and *_2. ; ######################## ## _chemical_formula_ ## ######################## data_chemical_formula_[] _name '_chemical_formula_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _chemical_formula_moiety 'C18 H25 N O3' _chemical_formula_sum 'C18 H25 N O3' _chemical_formula_weight 303.40 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; _chemical_formula_ items specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit cell and Z values. The following rules apply to the construction of the data items _chemical_formula_analytical, *_structural and *_sum. For the data item *_moiety the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula_moiety). 1. Only recognized element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each element symbol and its count. 4. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for *_moiety formulae where pre- and post-multipliers are permitted for molecular units]. 5. Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula_structural, the order of the elements within any group or moiety should be: C, H followed by the other elements in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula_moiety and _chemical_formula_sum. ; data_chemical_formula_analytical _name '_chemical_formula_analytical' _category chemical_formula _type char _example 'Fe2.45(2) Ni1.60(3) S4' _definition ; Formula determined by standard chemical analysis including trace elements. See _chemical_formula_appendix for rules for writing chemical formulae. Parentheses are used only for e.s.d.'s. ; data_chemical_formula_moiety _name '_chemical_formula_moiety' _category chemical_formula _type char loop_ _example 'C7 H4 Cl Hg N O3 S' 'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-' 'C12 H16 N2 O6, 5(H2 O1)' "(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)" _definition ; Formula with each discrete bonded residue or ion shown as a separate moiety. See above _chemical_formula_appendix for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: 1. Moieties are separated by commas ','. 2. The order of elements within a moiety follows general rule 5 in _chemical_formula_appendix. 3. Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. 4. Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties. ; data_chemical_formula_structural _name '_chemical_formula_structural' _category chemical_formula _type char loop_ _example 'Ca ((Cl O3)2 O)2 (H2 O)6' '(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2' _definition ; See _chemical_formula_appendix for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom type and atom site data should not be included in this formula (see also _chemical_formula_analytical). ; data_chemical_formula_sum _name '_chemical_formula_sum' _category chemical_formula _type char loop_ _example 'C18 H19 N7 O8 S' _definition ; See _chemical_formula_appendix for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule 5 in _chemical_formula_appendix. Parentheses are not normally used. ; data_chemical_formula_weight _name '_chemical_formula_weight' _category chemical_formula _type numb _enumeration_range 1.0: _definition ; Formula mass in daltons. This mass should correspond to the formulae given under _chemical_formula_structural, *_moiety or *_sum and, together with the Z value and cell parameters, should yield the density given as _exptl_crystal_density_diffrn. ; data_chemical_formula_weight_meas _name '_chemical_formula_weight_meas' _category chemical_formula _type numb _enumeration_range 1.0: _definition ; Formula mass in daltons measured by a non-diffraction experiment. ; ################ ## _citation_ ## ################ data_citation_[] _name '_citation_[]' _category dictionary_definition _type null loop_ _example _example_detail ; loop_ _citation_id _citation_coordinate_linkage _citation_title _citation_country _citation_page_first _citation_page_last _citation_year _citation_journal_abbrev _citation_journal_volume _citation_journal_issue _citation_journal_coden_ASTM _citation_journal_coden_ISSN _citation_journal_coden_PDB _citation_book_title _citation_book_publisher _citation_book_coden_ISBN _citation_special_details primary yes ; Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution. ; US 14209 14219 1990 'J. Biol. Chem.' 265 . HBCHA3 0021-9258 071 . . . ; The publication that directly relates to this coordinate set. ; 2 no ; Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1. ; UK 615 619 1989 'Nature' 337 . NATUAS 0028-0836 006 . . . ; Determination of the structure of the unliganded enzyme. ; 3 no ; Crystallization of the aspartylprotease from human immunodeficiency virus, HIV-1. ; US 1919 1921 1989 'J. Biol. Chem.' 264 . HBCHA3 0021-9258 071 . . . ; Crystallization of the unliganded enzyme. ; 4 no ; Human immunodeficiency virus protease. Bacterial expression and characterization of the purified aspartic protease. ; US 2307 2312 1989 'J. Biol. Chem.' 264 . HBCHA3 0021-9258 071 . . . ; Expression and purification of the enzyme. ; ; ; Example 1 - based on PDB entry 5HVP and/or laboratory records for the structure corresponding to PDB entry 5HVP ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _citation_ category record details about the literature cited relevant to the contents of the CIF. ; data_citation_abstract _name '_citation_abstract' _category citation _type char _list yes _list_reference '_citation_id' _definition ; Abstract for the citation. This will be used most when the citation is extracted from a bibliographic database that contains full text or abstract information. ; data_citation_book_coden_ISBN _name '_citation_book_coden_ISBN' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The International Standard Book Number (ISBN) code assigned to the book cited; relevant for book chapters. ; data_citation_book_publisher _name '_citation_book_publisher' _category citation _type char _list yes _list_reference '_citation_id' _example 'John Wiley and Sons, New York' _definition ; The name and location of the publisher of the citation; relevant for book chapters. ; data_citation_book_title _name '_citation_book_title' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The title of the book in which the citation appeared; relevant for book chapters. ; data_citation_coordinate_linkage _name '_citation_coordinate_linkage' _category citation _type char _list yes _list_reference '_citation_id' loop_ _enumeration yes no _definition ; _citation_coordinate_linkage states whether or not this citation is concerned with precisely the set of coordinates given in the CIF. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to creation of the CIF, the value of this data item would be no. ; data_citation_country _name '_citation_country' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The country of publication; relevant for both journal articles and book chapters. ; data_citation_id _name '_citation_id' _category citation _type char _list yes _list_mandatory yes loop_ _list_link_child '_citation_author_citation_id' '_citation_editor_citation_id' loop_ _example primary 1 2 3 _definition ; The value of _citation_id must uniquely identify a record in the _citation_ list. The _citation_id 'primary' should be used to indicate the citation that the author(s) of the CIF consider to be the most pertinent to the contents of the CIF. Note that this item need not be a number; it can be any unique identifier. ; data_citation_journal_abbrev _name '_citation_journal_abbrev' _category citation _type char _list yes _list_reference '_citation_id' _example 'J. Mol. Biol.' _definition ; Abbreviated name of the journal cited; abbreviations are according to the rules of ?? ; data_citation_journal_coden_ASTM _name '_citation_journal_coden_ASTM' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The American Society for Testing of Materials (ASTM) code assigned to the journal cited; relevant for journal articles. ; data_citation_journal_coden_ISSN _name '_citation_journal_coden_ISSN' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles. ; data_citation_journal_coden_PDB _name '_citation_journal_coden_PDB' _category citation _type char _list yes _list_reference '_citation_id' _example '070' _definition ; The Protein Data Bank (PDB) code assigned to the journal cited; relevant for journal articles. ; data_citation_journal_full _name '_citation_journal_full' _category citation _type char _list yes _list_reference '_citation_id' _example 'Journal of Molecular Biology' _definition ; Full name of the journal cited; relevant for journal articles. ; data_citation_journal_issue _name '_citation_journal_issue' _category citation _type char _list yes _list_reference '_citation_id' _example 2 _definition ; Issue number of the journal cited; relevant for journal articles. ; data_citation_journal_volume _name '_citation_journal_volume' _category citation _type char _list yes _list_reference '_citation_id' _example 174 _definition ; Volume number of the journal cited; relevant for journal articles. ; data_citation_language _name '_citation_language' _category citation _type char _list yes _list_reference '_citation_id' _example german _definition ; Language in which the citation appears. ; data_citation_Medline_AN _name '_citation_Medline_AN' _category citation _type numb _list yes _list_reference '_citation_id' _enumeration_range 1: _example 89064067 _definition ; Ascession number used by Medline to categorize a specific bibliographic entry. ; data_citation_page_ loop_ _name '_citation_page_first' '_citation_page_last' _category citation _type char _list yes _list_reference '_citation_id' _definition ; The first and last pages of the citation; relevant for journal articles and book chapters. ; data_citation_special_details _name '_citation_special_details' _category citation _type char _list yes _list_reference '_citation_id' loop_ _example ; citation relates to this precise coordinate set ; ; citation relates to earlier low-resolution structure ; ; citation relates to further refinement of structure reported in citation 2 ; _definition ; A description of special aspects that describe the relationship of the contents of the CIF to the literature item cited. ; data_citation_title _name '_citation_title' _category citation _type char _list yes _list_reference '_citation_id' _example ; Structure of Blah-Blah at 2.1 \%Angstr\"om Resolution. ; _definition ; The title of the citation; relevant for both journal articles and book chapters. ; data_citation_year _name '_citation_year' _category citation _type numb _list yes _list_reference '_citation_id' _example 1984 _definition ; The year of the citation; relevant for both journal articles and book chapters. ; ####################### ## _citation_author_ ## ####################### data_citation_author_[] _name '_citation_author_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _citation_author_citation_id _citation_author_name primary 'Fitzgerald, P.M.D.' primary 'McKeever, B.M.' primary 'Van Middlesworth, J.F.' primary 'Springer, J.P.' primary 'Heimbach, J.C.' primary 'Leu, C.-T.' primary 'Herber, W.K.' primary 'Dixon, R.A.F.' primary 'Darke, P.L.' 2 'Navia, M.A.' 2 'Fitzgerald, P.M.D.' 2 'McKeever, B.M.' 2 'Leu, C.-T.' 2 'Heimbach, J.C.' 2 'Herber, W.K.' 2 'Sigal, I.S.' 2 'Darke, P.L.' 2 'Springer, J.P.' 3 'McKeever, B.M.' 3 'Navia, M.A.' 3 'Fitzgerald, P.M.D.' 3 'Springer, J.P.' 3 'Leu, C.-T.' 3 'Heimbach, J.C.' 3 'Herber, W.K.' 3 'Sigal, I.S.' 3 'Darke, P.L.' 4 'Darke, P.L.' 4 'Leu, C.-T.' 4 'Davis, L.J.' 4 'Heimbach, J.C.' 4 'Diehl, R.E.' 4 'Hill, W.S.' 4 'Dixon, R.A.F.' 4 'Sigal, I.S.' ; ; Example 1 - based on PDB entry 5HVP and/or laboratory records for the structure corresponding to PDB entry 5HVP ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _citation_author_ category record details about the authors associated with the citations in the _citation_ list. ; data_citation_author_citation_id _name '_citation_author_citation_id' _category citation_author _type char _list yes _list_mandatory yes _list_link_parent '_citation_id' _definition ; The value of _citation_author_citation_id must match an id specified by _citation_id in the _citation_ list. ; data_citation_author_name _name '_citation_author_name' _category citation_author _type char _list yes _list_mandatory yes loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' _definition ; Name of an author of the citation; relevant for both journal articles and book chapters. The family name(s) followed by a comma, precedes the first name(s) or initial(s). ; ####################### ## _citation_editor_ ## ####################### data_citation_editor_[] _name '_citation_editor_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _citation_editor_citation_id _citation_editor_name 5 'McKeever, B.M.' 5 'Navia, M.A.' 5 'Fitzgerald, P.M.D.' 5 'Springer, J.P.' ; ; Example 1 - example is completely hypothetical ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _citation_editor_ category record details about the editor associated with book chapter citations in the _citation_ list. ; data_citation_editor_citation_id _name '_citation_editor_citation_id' _category citation_editor _type char _list yes _list_mandatory yes _list_link_parent '_citation_id' _definition ; The value of _citation_editor_citation_id must match an id specified by _citation_id in the _citation_ list. ; data_citation_editor_name _name '_citation_editor_name' _category citation_editor _type char _list yes _list_mandatory yes loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' _definition ; Names of an editor of the citation; relevant for book chapters. The family name(s) followed by a comma, precedes the first name(s) or initial(s). ; ################# ## _computing_ ## ################# data_computing_[] _name '_computing_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _computing_data_collection 'Philips PW1100/20 software 1976' _computing_cell_refinement 'LATCON (Xtal: Schwarzenbach & King)' _computing_data_reduction 'pwredu (McLaughlin) ADDREF SORTRF (Xtal)' _computing_structure_solution 'SHELXS86 (Sheldrick)' _computing_structure_refinement 'SHELX76 (Sheldrick) CRYLSQ (Xtal: Olthof)' _computing_publication_material 'BONDLA CIFIO (Xtal: Hall)' ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _computing_ category record details about the computer programs used in the crystal structure analysis. ; data_computing_ loop_ _name '_computing_cell_refinement' '_computing_data_collection' '_computing_data_reduction' '_computing_phasing_averaging' '_computing_phasing_MIR' '_computing_phasing_MR' '_computing_phasing_MAD' '_computing_molecular_graphics' '_computing_publication_material' '_computing_structure_refinement' '_computing_structure_solution' _category computing _type char loop_ _example 'CAD4 (Enraf Nonius)' 'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)' 'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)' 'CRYSTALS (Watkin, 1988)' 'SHELX85 (Sheldrick, 1985)' 'MERLOT (Fitzgerald, 1988)' 'X-PLOR (Brunger, 198?)' _definition ; Software used in the processing of this data. Give the program or package name and a brief reference. ; ################ ## _database_ ## ################ data_database_[] _name '_database_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; End of Example 1 ; ; Example 1 - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _database_ category record details about the database identifiers of the CIF. These data items are assigned by database managers and should only appear in a CIF if they originate from that source. ; data_database_code_ loop_ _name '_database_code_CAS' '_database_code_CSD' '_database_code_ICSD' '_database_code_MDF' '_database_code_NDB' '_database_code_NBS' '_database_code_PDB' '_database_code_PDF' _category database _type char _definition ; The codes are assigned by databases: Chemical Abstracts; Cambridge Structural (organic and metal-organic compounds); Inorganic Crystal Structure; Metals Data File (metal structures); NDB (Nucleic Acids Database); NBS (NIST) Crystal Data Database (lattice parameters); PDB (Protein Data Bank) and the Powder Diffraction File (JCPDS/ICDD). ; data_database_journal_ loop_ _name '_database_journal_ASTM' '_database_journal_CSD' _category database _type char _definition ; The ASTM coden for a journal as given in the Chemical Source List and the journal code used in the Cambridge Structural Database. ; ############## ## _diffrn_ ## ############## data_diffrn_[] _name '_diffrn_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_special_details ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per min. Background counts for 5 sec on each side every scan. ; _diffrn_ambient_temperature 293 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_ category record details about the diffraction data and its measurement. ; data_diffrn_ambient_environment _name '_diffrn_ambient_environment' _category diffrn _type char _definition ; The gas or liquid surrounding the sample, if not air or vacuum. ; data_diffrn_ambient_pressure _name '_diffrn_ambient_pressure' _category diffrn _type numb _type_conditions esd _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'kilopascals' *1.0 '_GPa' 'gigapascals' *1.0E+6 _definition ; The pressure at which the diffraction data were measured. ; data_diffrn_ambient_temperature _name '_diffrn_ambient_temperature' _category diffrn _type numb _type_conditions esd _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Kelvin' +0 '_C' 'Celsius' +273.0 _definition ; The mean temperature at which the diffraction data were measured. ; data_diffrn_crystal_support _name '_diffrn_crystal_support' _category diffrn _type char loop_ _example 'glass capillary' 'quartz capillary' 'fiber' 'metal loop' _definition ; The physical device used to support the crystal during data collection. ; data_diffrn_crystal_treatment _name '_diffrn_crystal_treatment' _category diffrn _type char loop_ _example 'equilibrated in hutch for 24 hours' 'flash frozen in liquid nitrogen' 'slow cooled with direct air stream' _definition ; Remarks about how the crystal was treated prior to data collection. Particularly relevant when data were measured at low temperature. ; data_diffrn_special_details _name '_diffrn_special_details' _category diffrn _type char _definition ; Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation and so on. ; ######################## ## _diffrn_attenuator ## ######################## data_diffrn_attenuator_[] _name '_diffrn_attenuator_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 16.976 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_attenuator_ category record details about the diffraction attenuator scales employed. ; data_diffrn_attenuator_code _name '_diffrn_attenuator_code' _category diffrn_attenuator _type char _list yes _list_mandatory yes _definition ; A code associated with a particular attenuator setting. This code is referenced by the _diffrn_refln_attenuator_code which is stored with the diffraction data. See _diffrn_attenuator_scale. ; data_diffrn_attenuator_scale _name '_diffrn_attenuator_scale' _category diffrn_attenuator _type numb _list yes _list_reference '_diffrn_attenuator_code' _enumeration_range 1.0: _definition ; The intensity scale associated with a particular attenuator setting identified by _diffrn_attenuator_code. ; ########################## ## _diffrn_measurement_ ## ########################## data_diffrn_measurement_[] _name '_diffrn_measurement_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_measurement_device 'Philips PW1100/20 diffractometer' _diffrn_measurement_method \q/2\q ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_measurement_ category record details about the device used to orient and/or position the crystal during data measurement and the manner in which the diffraction data were measured. ; data_diffrn_measurement_details _name '_diffrn_measurement_details' _category diffrn_measurement _type char _example ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees ; _definition ; A description of special aspects of the data measurement. ; data_diffrn_measurement_device _name '_diffrn_measurement_device' _category diffrn_measurement _type char _example 'Gandolfi 114mm powder camera' _definition ; Description of the diffractometer or camera used to measure the diffraction intensities. ; data_diffrn_measurement_method _name '_diffrn_measurement_method' _category diffrn_measurement _type char _example 'profile data from theta/2theta scans' _definition ; Method used to measure diffraction data. ; ############################ ## _diffrn_orient_matrix_ ## ############################ data_diffrn_orient_matrix_[] _name '_diffrn_orient_matrix_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; End of Example 1 ; ; Example 1 - need example here ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_orient_matrix_ category record details about the orientation matrix used in data measurement. ; data_diffrn_orient_matrix_type _name '_diffrn_orient_matrix_type' _category diffrn_orient_matrix _type char _definition ; A description of the orientation matrix type and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes. ; data_diffrn_orient_matrix_UB_ loop_ _name '_diffrn_orient_matrix_UB_11' '_diffrn_orient_matrix_UB_12' '_diffrn_orient_matrix_UB_13' '_diffrn_orient_matrix_UB_21' '_diffrn_orient_matrix_UB_22' '_diffrn_orient_matrix_UB_23' '_diffrn_orient_matrix_UB_31' '_diffrn_orient_matrix_UB_32' '_diffrn_orient_matrix_UB_33' _category diffrn_orient_matrix _type numb _definition ; The elements of the diffractometer orientation matrix. These define the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See _diffrn_orient_matrix_type. ; ########################### ## _diffrn_orient_refln_ ## ########################### data_diffrn_orient_refln_[] _name '_diffrn_orient_refln_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; End of Example 1 ; ; Example 1 - need example here ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_orient_refln_ category record details about the reflections that define the orientation matrix used in measurement of diffraction intensities. ; data_diffrn_orient_refln_angle_ loop_ _name '_diffrn_orient_refln_angle_chi' '_diffrn_orient_refln_angle_kappa' '_diffrn_orient_refln_angle_phi' '_diffrn_orient_refln_angle_psi' _category diffrn_orient_refln _type numb _list yes _list_reference '_diffrn_orient_refln_index_' _definition ; Diffractometer angles in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_UB_ and _diffrn_orient_refln_index_h, *_k and *_l. ; data_diffrn_orient_refln_index_ loop_ _name '_diffrn_orient_refln_index_h' '_diffrn_orient_refln_index_k' '_diffrn_orient_refln_index_l' _category diffrn_orient_refln _type numb _list yes _list_mandatory yes _definition ; The indices of a reflection used to define the orientation matrix. See _diffrn_orient_matrix_. ; ######################## ## _diffrn_radiation_ ## ######################## data_diffrn_radiation_[] _name '_diffrn_radiation_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_source 'X-ray tube' ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_radiation_ category record details about the radiation and detector used in measuring diffraction intensities. ; data_diffrn_radiation_collimation _name '_diffrn_radiation_collimation' _category diffrn_radiation _type char loop_ _example '0.3 mm double-pinhole' '0.5 mm' 'focusing mirrors' _definition ; The collimation or focusing applied to the radiation. ; data_diffrn_radiation_detector _name '_diffrn_radiation_detector' _category diffrn_radiation _type char _list both _list_reference '_diffrn_radiation_wavelength_id' loop_ _example 'scintillation' 'LiI' 'video tube' 'Kodak II film' _definition ; The detector used to measure the diffraction intensities. ; data_diffrn_radiation_detector_dtime _name '_diffrn_radiation_detector_dtime' _category diffrn_radiation _type numb _list both _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0: _definition ; The deadtime in microseconds of _diffrn_radiation_detector. ; data_diffrn_radiation_filter_edge _name '_diffrn_radiation_filter_edge' _category diffrn_radiation _type numb _list both _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; Absorption edge of the radiation filter used. ; data_diffrn_radiation_inhomogeneity _name '_diffrn_radiation_inhomogeneity' _category diffrn_radiation _type numb _list both _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0: _definition ; Half-width in millimetres of the incident beam in the perpendic- ular direction with respect to the diffraction plane. ; data_diffrn_radiation_monochromator _name '_diffrn_radiation_monochromator' _category diffrn_radiation _type char _list both _list_reference '_diffrn_radiation_wavelength_id' loop_ _example 'Zr filter' 'Ge 220' 'none' 'equatorial mounted graphite' _definition ; The method used to obtain monochromatic radiation. If a mono- chromator crystal is used the material and the indices of the Bragg reflection are specified. ; data_diffrn_radiation_polarisn_norm _name '_diffrn_radiation_polarisn_norm' _category diffrn_radiation _type numb _list both _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0: _definition ; The angle in degrees of the perpendicular polarisation component to the diffraction plane. See _diffrn_radiation_polarisn_ratio. ; data_diffrn_radiation_polarisn_ratio _name '_diffrn_radiation_polarisn_ratio' _category diffrn_radiation _type numb _list both _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0: _definition ; Polarisation ratio of the diffraction beam incident on the crystal. It is the ratio of the perpendicularly polarised to the parallel polarised component of the radiation. The perpendicular component forms an angle of _diffrn_radiation_polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams). ; data_diffrn_radiation_source _name '_diffrn_radiation_source' _category diffrn_radiation _type char _list both _list_reference '_diffrn_radiation_wavelength_id' loop_ _example 'RU2 Rigaku Denki rotating Cu anode' 'fine focus Philips Mo tube' '5MeV synchrotron' 'HIFAR reactor' _definition ; The source of radiation. ; data_diffrn_radiation_type _name '_diffrn_radiation_type' _category diffrn_radiation _type char _list both _list_reference '_diffrn_radiation_wavelength_id' loop_ _example CuK\a neutron electron _definition ; The nature of the radiation. ; data_diffrn_radiation_wavelength _name '_diffrn_radiation_wavelength' _category diffrn_radiation _type numb _list both _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The radiation wavelength. ; data_diffrn_radiation_wavelength_id _name '_diffrn_radiation_wavelength_id' _category diffrn_radiation _type char _list yes _list_mandatory yes _list_link_child '_diffrn_refln_wavelength_id' loop_ _example x1 x2 neut _definition ; The code identifying each value of _diffrn_radiation_wavelength. The _diffrn_radiation_ data is looped when multiple wavelengths are used. This code is used to link with the _diffrn_refln_ list. It must match with one of the _diffrn_refln_wavelength_id codes. ; data_diffrn_radiation_wavelength_wt _name '_diffrn_radiation_wavelength_wt' _category diffrn_radiation _type numb _list yes _list_reference '_diffrn_radiation_wavelength_id' _enumeration_range 0.0:1.0 _enumeration_default 1.0 _definition ; The relative weight of a wavelength identified by the code _diffrn_radiation_wavelength_id in the list of wavelengths. ; #################### ## _diffrn_refln_ ## #################### data_diffrn_refln_[] _name '_diffrn_refln_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; End of Example 1 ; ; Example 1 - need example here ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_refln_ category record details about the intensities measured in the diffraction experiment. The _diffrn_refln_ data items refer to individual intensity measurements, and must be included in looped lists. The _diffrn_reflns_ data items specify the parameters that apply to all intensity measurements. The _diffrn_refln_ data items are not looped. ; data_diffrn_refln_angle_ loop_ _name '_diffrn_refln_angle_chi' '_diffrn_refln_angle_kappa' '_diffrn_refln_angle_omega' '_diffrn_refln_angle_phi' '_diffrn_refln_angle_psi' '_diffrn_refln_angle_theta' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _definition ; The diffractometer angles in degrees of a reflection. These correspond to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; data_diffrn_refln_attenuator_code _name '_diffrn_refln_attenuator_code' _category diffrn_refln _type char _list yes _list_reference '_diffrn_refln_index_' _definition ; The code identifying the attenuator setting for this reflection. This code must match one of the _diffrn_attenuator_code values. ; data_diffrn_refln_counts_ loop_ _name '_diffrn_refln_counts_bg_1' '_diffrn_refln_counts_bg_2' '_diffrn_refln_counts_net' '_diffrn_refln_counts_peak' '_diffrn_refln_counts_total' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0: _definition ; The diffractometer counts for the measurements: background before the peak, background after the peak, net counts after background removed, counts for peak scan or position, and the total counts (background plus peak). ; data_diffrn_refln_crystal_id _name '_diffrn_refln_crystal_id' _category diffrn_refln _type char _list yes _list_reference '_diffrn_refln_index_' _definition ; Code identifying each crystal if multiple crystals are used. Is used to link with _exptl_crystal_id in the _exptl_crystal_ list. ; data_diffrn_refln_detect_slit_ loop_ _name '_diffrn_refln_detect_slit_horiz' '_diffrn_refln_detect_slit_vert' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0:90.0 _definition ; Total horizontal and vertical slit apertures in degrees. ; data_diffrn_refln_elapsed_time _name '_diffrn_refln_elapsed_time' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'minutes' *1.0 '_sec' 'seconds' /60. '_hr' 'hours' *60. _definition ; Elapsed time from the start of diffraction measurement to the measurement of this intensity. ; data_diffrn_refln_index_ loop_ _name '_diffrn_refln_index_h' '_diffrn_refln_index_k' '_diffrn_refln_index_l' _category diffrn_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of a diffraction reflection. These need not match the _refln_index_h, *_k, *_l values if a transformation of the original measured cell has taken place. Details of the cell transformation are described in _diffrn_reflns_reduction_process. See also _diffrn_reflns_transf_matrix_. ; data_diffrn_refln_intensity_ loop_ _name '_diffrn_refln_intensity_net' '_diffrn_refln_intensity_sigma' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0: _definition ; Net intensity and e.s.d. calculated from the diffraction counts after the attenuator and standard scales have been applied. ; data_diffrn_refln_scale_group_code _name '_diffrn_refln_scale_group_code' _category diffrn_refln _type char _list yes _list_link_parent '_diffrn_scale_group_code' _list_reference '_diffrn_refln_index_' _definition ; The code identifying the scale appling to this reflection. This code must match with a specified _diffrn_scale_group_code value. ; data_diffrn_refln_scan_mode _name '_diffrn_refln_scan_mode' _category diffrn_refln _type char _list yes _list_reference '_diffrn_refln_index_' loop_ _enumeration _enumeration_detail om 'omega scan' ot 'omega/2theta scan' _definition ; The code identifying the mode of scanning with a diffractometer. See _diffrn_refln_scan_width and _diffrn_refln_scan_mode_backgd. ; data_diffrn_refln_scan_mode_backgd _name '_diffrn_refln_scan_mode_backgd' _category diffrn_refln _type char _list yes _list_reference '_diffrn_refln_index_' loop_ _enumeration _enumeration_detail st 'stationary counter background' mo 'moving counter background' _definition ; The code identifying the mode of scanning a reflection to measure the background intensity. ; data_diffrn_refln_scan_width _name '_diffrn_refln_scan_width' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0:90.0 _definition ; The scan width in degrees of the scan mode defined by the code _diffrn_refln_scan_mode. ; data_diffrn_refln_sint/lambda _name '_diffrn_refln_sint/lambda' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'reciprocal angstroms' *1.0 '_pm' 'reciprocal picometres' *100. '_nm' 'reciprocal nanometres' /10. _definition ; The sine theta over wavelength value for this reflection. ; data_diffrn_refln_standard_code _name '_diffrn_refln_standard_code' _category diffrn_refln _type char _list yes _list_link_parent '_diffrn_standard_refln_code' _list_reference '_diffrn_refln_index_' loop_ _example 1 2 3 s1 s2 s3 A B C _definition ; The code identifying that this reflection was measured as a standard intensity. This is the case if the code matched one of the _diffrn_standard_refln_code values. ; data_diffrn_refln_wavelength _name '_diffrn_refln_wavelength' _category diffrn_refln _type numb _list yes _list_reference '_diffrn_refln_index_' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The mean wavelength of radiation used to measure diffraction for this reflection. This is an important parameter for data collected using energy dispersive detectors or the Laue method. ; data_diffrn_refln_wavelength_id _name '_diffrn_refln_wavelength_id' _category diffrn_refln _type char _list yes _list_link_parent '_diffrn_radiation_wavelength_id' _list_reference '_diffrn_refln_index_' loop_ _example x1 x2 neut _definition ; Code identifying the wavelength in the _diffrn_radiation_ list. ; ##################### ## _diffrn_reflns_ ## ##################### data_diffrn_reflns_[] _name '_diffrn_reflns_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_reflns_number 1592 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_av_sigmaI/netI .027 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.71 _diffrn_reflns_theta_max 61.97 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_reflns_ category record details about the set of intensities measured in the diffraction experiment. The _diffrn_refln_ data items refer to individual intensity measurements, and must be included in looped lists. The _diffrn_reflns_ data items specify the parameters that apply to all intensity measurements. The _diffrn_reflns_ data items are not looped. ; data_diffrn_reflns_av_R_equivalents _name '_diffrn_reflns_av_R_equivalents' _category diffrn_reflns _type numb _enumeration_range 0.0: _definition ; The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The avdel(I) term is the average difference between av(I) and the individual intensities. ; data_diffrn_reflns_av_sigmaI/netI _name '_diffrn_reflns_av_sigmaI/netI' _category diffrn_reflns _type numb _enumeration_range 0.0: _definition ; Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections. ; data_diffrn_reflns_limit_ loop_ _name '_diffrn_reflns_limit_h_max' '_diffrn_reflns_limit_h_min' '_diffrn_reflns_limit_k_max' '_diffrn_reflns_limit_k_min' '_diffrn_reflns_limit_l_max' '_diffrn_reflns_limit_l_min' _category diffrn_reflns _type numb _definition ; The index limits of the diffraction reflection data specified by _diffrn_refln_index_h, *_k, *_l. ; data_diffrn_reflns_number _name '_diffrn_reflns_number' _category diffrn_reflns _type numb _enumeration_range 0: _definition ; The total number of measured diffraction data. ; data_diffrn_reflns_reduction_process _name '_diffrn_reflns_reduction_process' _category diffrn_reflns _type char _example 'data averaged using Fisher test' _definition ; A description of the process used to reduce the intensity data into structure-factor magnitudes. ; data_diffrn_reflns_theta_ loop_ _name '_diffrn_reflns_theta_max' '_diffrn_reflns_theta_min' _category diffrn_reflns _type numb _enumeration_range 0.0:90.0 _definition ; Theta angle limits in degrees for the measured diffraction data. ; data_diffrn_reflns_transf_matrix_ loop_ _name '_diffrn_reflns_transf_matrix_11' '_diffrn_reflns_transf_matrix_12' '_diffrn_reflns_transf_matrix_13' '_diffrn_reflns_transf_matrix_21' '_diffrn_reflns_transf_matrix_22' '_diffrn_reflns_transf_matrix_23' '_diffrn_reflns_transf_matrix_31' '_diffrn_reflns_transf_matrix_32' '_diffrn_reflns_transf_matrix_33' _category diffrn_reflns _type numb _definition ; Elements of the matrix used to transform the diffraction reflection indices _diffrn_refln_index_h, *_k, *_l into the _refln_index_h, *_k, *_l indices. |11 12 13| (h k l) diffraction |21 22 23| = (h' k' l') |31 32 33| ; ########################## ## _diffrn_scale_group_ ## ########################## data_diffrn_scale_group_[] _name '_diffrn_scale_group_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; End of Example 1 ; ; Example 1 - need example here ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_scale_group_ category record details about the reflections used to scale the diffraction intensities. ; data_diffrn_scale_group_code _name '_diffrn_scale_group_code' _category diffrn_scale_group _type char _list yes _list_mandatory yes _list_link_child '_diffrn_refln_scale_group_code' loop_ _example 1 2 3 s1 A B c1 c2 c3 _definition ; The code identifying a specific measurement group (e.g. for multi-film or multi-crystal data). The code must match a _diffrn_refln_scale_group_code in the reflection list. ; data_diffrn_scale_group_I_net _name '_diffrn_scale_group_I_net' _category diffrn_scale_group _type numb _list yes _list_reference '_diffrn_scale_group_code' _enumeration_range 0.0: _definition ; The scale for a specific measurement group which is to multiplied with the net intensity to place all intensities in the _diffrn_refln_ or _refln_ list on a common scale. ; ############################# ## _diffrn_standard_refln_ ## ############################# data_diffrn_standard_refln_[] _name '_diffrn_standard_refln_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 2 4 1 9 1 3 0 10 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_standard_refln_ category record details about the reflections treated as standards during the measurement of diffraction intensities. Note that these are the individual standard reflections, not the results of the analysis of the standard reflections. ; data_diffrn_standard_refln_code _name '_diffrn_standard_refln_code' _category diffrn_standard_refln _type char _list yes _list_link_child '_diffrn_refln_standard_code' _list_reference '_diffrn_standard_refln_index_' loop_ _example 1 2 3 s1 A B _definition ; The code identifying a reflection measured as a standard reflection with the indices _diffrn_standard_refln_index_. This is the same code as the _diffrn_refln_standard_code in the _diffrn_refln_ list. ; data_diffrn_standard_refln_index_ loop_ _name '_diffrn_standard_refln_index_h' '_diffrn_standard_refln_index_k' '_diffrn_standard_refln_index_l' _category diffrn_standard_refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of standard reflections used in the diffraction measurement process. ; ######################## ## _diffrn_standards_ ## ######################## data_diffrn_standards_[] _name '_diffrn_standards_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _diffrn_standards_number 3 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _diffrn_standards_ category record details about the set of standard reflections used to monitor intensity stability during measurement of diffraction intensities. Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves. ; data_diffrn_standards_decay_% _name '_diffrn_standards_decay_%' _category diffrn _type numb _enumeration_range 0.0: _definition ; The percentage variation of the mean intensity for all standard reflections. ; data_diffrn_standards_interval_ loop_ _name '_diffrn_standards_interval_count' '_diffrn_standards_interval_time' _category diffrn _type numb _enumeration_range 0: _definition ; The number of reflection intensities, or the time in minutes, between the measurement of standard reflection intensities. ; data_diffrn_standards_number _name '_diffrn_standards_number' _category diffrn _type numb _enumeration_range 0: _definition ; The number of unique standard reflections used in the diffraction measurements. ; data_diffrn_standards_scale_sigma _name '_diffrn_standards_scale_sigma' _category diffrn _type numb _enumeration_range 0.0: _definition ; The e.s.d. of the individual mean standard scales applied to the intensity data. ; ############# ## _exptl_ ## ############# data_exptl_[] _name '_exptl_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _exptl_absorpt_coefficient_mu 0.59 _exptl_absorpt_correction_type 'shelx76 gaussian' _exptl_absorpt_correction_T_min .933 _exptl_absorpt_correction_T_max .824 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _exptl_ category record details about the growth of the crystal, and about experimental measurements on the crystal, such as shape, size, density, and so on. ; data_exptl_absorpt_coefficient_mu _name '_exptl_absorpt_coefficient_mu' _category exptl _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'reciprocal millimetres' *1.0 '_cm' 'reciprocal centimetres' /10. _definition ; The absorption coefficient mu calculated from atomic content of the cell, the density and the radiation wavelength. ; data_exptl_absorpt_correction_T_ loop_ _name '_exptl_absorpt_correction_T_max' '_exptl_absorpt_correction_T_min' _category exptl _type numb _enumeration_range 0.0:1.0 _definition ; The maximum and minimum transmission factors for the crystal and radiation. These factors are also referred to as the absorption correction A or 1/A*. ; data_exptl_absorpt_correction_type _name '_exptl_absorpt_correction_type' _category exptl _type char loop_ _enumeration _enumeration_detail analytical 'analytical from crystal shape' integration 'integration from crystal shape' empirical 'empirical from diffraction data' refdelf 'refined from delta-F' sphere 'spherical' cylinder 'cylindrical' none 'no absorption correction applied' _definition ; The absorption correction type and method. ; data_exptl_absorpt_process_details _name '_exptl_absorpt_process_details' _category exptl _type char _example 'Tompa analytical' _definition ; Description of the absorption process applied to the data. ; data_exptl_crystals_number _name '_exptl_crystals_number' _category exptl _type numb _enumeration_range 1: _definition ; The total number of crystals used in the data measurement. ; data_exptl_special_details _name '_exptl_special_details' _category exptl _type char _definition ; Any special information about the experimental work prior to the diffraction measurement. See also _exptl_crystal_preparation. ; #################### ## _exptl_crystal ## #################### data_exptl_crystal_[] _name '_exptl_crystal_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.146 _exptl_crystal_density_meas ? _exptl_crystal_F_000 656 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _exptl_crystal_ category record details about experimental measurements on the crystal or crystals used, such as shape, size, density, and so on. ; data_exptl_crystal_colour _name '_exptl_crystal_colour' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' _example 'Dark green' _definition ; The colour of the crystal. ; data_exptl_crystal_density_diffrn _name '_exptl_crystal_density_diffrn' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _definition ; Density values calculated from crystal cell and contents. The units are megagrams per cubic metre (grams per cubic centimetre). ; data_exptl_crystal_density_meas _name '_exptl_crystal_density_meas' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _definition ; Density values measured using standard chemical and physical methods. The units are megagrams per cubic metre (grams per cubic centimetre). ; data_exptl_crystal_density_meas_temp _name '_exptl_crystal_density_meas_temp' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _definition ; Temperature in Kelvin that _exptl_crystal_density_meas was determined at. ; data_exptl_crystal_density_method _name '_exptl_crystal_density_method' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' _definition ; The method used to measure _exptl_crystal_density_meas. ; data_exptl_crystal_description _name '_exptl_crystal_description' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' _definition ; A description of the crystal quality and habit. Dimensional data is better placed in the _exptl_crystal_face_ data items. ; data_exptl_crystal_F_000 _name '_exptl_crystal_F_000' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: _definition ; The effective number of electrons in the crystal unit cell contributing to F(000). It may contain dispersion contributions. ; data_exptl_crystal_id _name '_exptl_crystal_id' _category exptl_crystal _type char _list yes _list_mandatory yes _definition ; Code identifying each crystal if multiple crystals are used. Is used to link with _diffrn_refln_crystal_id in diffraction data and with _refln_crystal_id in the _refln_ list. ; data_exptl_crystal_preparation _name '_exptl_crystal_preparation' _category exptl_crystal _type char _list both _list_reference '_exptl_crystal_id' _example 'mounted in an argon-filled quartz capillary' _definition ; Details of crystal growth and preparation of the crystal (e.g. mounting) prior to the diffraction measurements. ; data_exptl_crystal_size_ loop_ _name '_exptl_crystal_size_max' '_exptl_crystal_size_mid' '_exptl_crystal_size_min' '_exptl_crystal_size_rad' _category exptl_crystal _type numb _list both _list_reference '_exptl_crystal_id' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10.0 _definition ; The maximum, medial and minimum dimensions of the crystal. If the crystal is a sphere or a cylinder then the *_rad item is the radius. These may appear in a list with _exptl_crystal_id if multiple crystals used in the experiment. ; ######################### ## _exptl_crystal_face ## ######################### data_exptl_crystal_face_[] _name '_exptl_crystal_face_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; ; ; Example 1 - Need example here ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _exptl_crystal_face_ category record details of the crystal faces. ; data_exptl_crystal_face_diffr_ loop_ _name '_exptl_crystal_face_diffr_chi' '_exptl_crystal_face_diffr_kappa' '_exptl_crystal_face_diffr_phi' '_exptl_crystal_face_diffr_psi' _category exptl_crystal_face _type numb _list yes _list_reference '_exptl_crystal_face_index_' _definition ; The diffractometer angle settings in degrees for a specific crystal face associated with _exptl_crystal_face_perp_dist. ; data_exptl_crystal_face_index_ loop_ _name '_exptl_crystal_face_index_h' '_exptl_crystal_face_index_k' '_exptl_crystal_face_index_l' _category exptl_crystal_face _type numb _list yes _list_mandatory yes _definition ; Miller indices of the crystal face associated with the value _exptl_crystal_face_perp_dist. ; data_exptl_crystal_face_perp_dist _name '_exptl_crystal_face_perp_dist' _category exptl_crystal_face _type numb _list yes _list_reference '_exptl_crystal_face_index_' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10.0 _definition ; The perpendicular distance of the face to centre of rotation of the crystal. ; ############ ## _geom_ ## ############ data_geom_[] _name '_geom_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; End of Example 1 ; ; Example 1 - need example here ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _geom_ and related (_geom_angle_, _geom_bond_, _geom_contact_ and _geom_torsion_) categories record details about the molecular and crystal geometry, as calculated from the contents of the _atom_, _cell_, and _symmetry_ data. Geometry data are therefore redundant, in that they can be calculated from other more fundamental quantities in the CIF. They serve, however, the dual purpose of providing a check on the correctness of both sets of data, and of enabling the most important geometric data to be identified for publication by setting the *_publ flag. ; data_geom_special_details _name '_geom_special_details' _category geom _type char _definition ; The description of geometrical information not covered by the existing _geom_ data names, such as least-squares planes. ; ################## ## _geom_angle_ ## ################## data_geom_angle_[] _name '_geom_angle_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 O1 C5 111.6(2) 1_555 1_555 1_555 yes O1 C2 C3 110.9(2) 1_555 1_555 1_555 yes O1 C2 O21 122.2(3) 1_555 1_555 1_555 yes C3 C2 O21 127.0(3) 1_555 1_555 1_555 yes C2 C3 N4 101.3(2) 1_555 1_555 1_555 yes C2 C3 C31 111.3(2) 1_555 1_555 1_555 yes C2 C3 H3 107(1) 1_555 1_555 1_555 ? N4 C3 C31 116.7(2) 1_555 1_555 1_555 yes # - - - - data truncated for brevity - - - - ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _geom_angle_ category record details about the molecular and crystal angles, as calculated from the contents of the _atom_, _cell_, and _symmetry_ data. ; data_geom_angle _name '_geom_angle' _category geom_angle _type numb _type_conditions esd _list yes _list_reference '_geom_angle_atom_site_label_' _definition ; Angle in degrees bounded by the _geom_angle_atom_site_label_1, *_2 and *_3. Site at *_2 is at the apex of the angle. ; data_geom_angle_atom_site_label_ loop_ _name '_geom_angle_atom_site_label_1' '_geom_angle_atom_site_label_2' '_geom_angle_atom_site_label_3' _category geom_angle _type char _list yes _list_mandatory yes _list_link_parent '_atom_site_label' _definition ; The labels of the three atom sites which define the angle specified by _geom_angle. These must match labels specified as _atom_site_label in the atom list. Label 2 identifies the site at the apex of the angle. ; data_geom_angle_publ_flag _name '_geom_angle_publ_flag' _category geom_angle _type char _list yes _list_reference '_geom_angle_atom_site_label_' loop_ _enumeration _enumeration_detail no 'do not include angle in special list' n 'abbreviation for "no"' yes 'do include angle in special list' y 'abbreviation for "yes"' _definition ; This code signals if the angle is referred to in a publication or should be placed in a table of significant angles. ; data_geom_angle_site_symmetry_ loop_ _name '_geom_angle_site_symmetry_1' '_geom_angle_site_symmetry_2' '_geom_angle_site_symmetry_3' _category geom_angle _type char _list yes _list_reference '_geom_angle_atom_site_label_' loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'mmm'. These numbers are combined to form the code 'n mmm' or n_mmm. 'n' is the sequence number of the symmetry elements as listed in _symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell translations along x, y, z with respect to the base number 555. The symmetry transformation is applied to the coordinates given by _atom_site_fract_x, *_y, *_z identified by _atom_site_label. If there are no cell translations the translation number may be omitted. If no symmetry operations or translations are applicable then a single period '.' may be used. ; ################# ## _geom_bond_ ## ################# data_geom_bond_[] _name '_geom_bond_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C2 1.342(4) 1_555 1_555 yes O1 C5 1.439(3) 1_555 1_555 yes C2 C3 1.512(4) 1_555 1_555 yes C2 O21 1.199(4) 1_555 1_555 yes C3 N4 1.465(3) 1_555 1_555 yes C3 C31 1.537(4) 1_555 1_555 yes C3 H3 1.00(3) 1_555 1_555 ? N4 C5 1.472(3) 1_555 1_555 yes # - - - - data truncated for brevity - - - - ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _geom_bond_ category record details about molecular and crystal bonds, as calculated from the contents of the _atom_, _cell_, and _symmetry_ data. ; data_geom_bond_atom_site_label_ loop_ _name '_geom_bond_atom_site_label_1' '_geom_bond_atom_site_label_2' _category geom_bond _type char _list yes _list_mandatory yes _list_link_parent '_atom_site_label' _definition ; The labels of two atom sites that form a bond. These must match labels specified as _atom_site_label in the atom list. ; data_geom_bond_distance _name '_geom_bond_distance' _category geom_bond _type numb _type_conditions esd _list yes _list_reference '_geom_bond_atom_site_label_' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The intramolecular bond distance. ; data_geom_bond_publ_flag _name '_geom_bond_publ_flag' _category geom_bond _type char _list yes _list_reference '_geom_bond_atom_site_label_' loop_ _enumeration _enumeration_detail no 'do not include bond in special list' n 'abbreviation for "no"' yes 'do include bond in special list' y 'abbreviation for "yes"' _definition ; Signals if the bond distance is referred to in a publication or should be placed in a list of special bond distances. ; data_geom_bond_site_symmetry_ loop_ _name '_geom_bond_site_symmetry_1' '_geom_bond_site_symmetry_2' _category geom_bond _type char _list yes _list_reference '_geom_bond_atom_site_label_' loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' _definition ; The symmetry code of each atom site as the symmetry equivalent position number 'n' and the cell translation number 'mmm'. These numbers are combined to form the code 'n mmm' or n_mmm. 'n' is the sequence number of the symmetry elements as listed in _symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell translations along x, y, z with respect to the base number 555. The symmetry transformation is applied to the coordinates given by _atom_site_fract_x, *_y, *_z identified by _atom_site_label. If there are no cell translations the translation number may be omitted. If no symmetry operations or translations are applicable then a single period '.' may be used. ; #################### ## _geom_contact_ ## #################### data_geom_contact_[] _name '_geom_contact_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) O(2) 2.735(3) . . yes H(O1) O(2) 1.82 . . no ; ; Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [(1991). Acta Cryst. C48, 2262-2264]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _geom_contact_ category record details about molecular and crystal contacts, as calculated from the contents of the _atom_, _cell_, and _symmetry_ data. ; data_geom_contact_atom_site_label_ loop_ _name '_geom_contact_atom_site_label_1' '_geom_contact_atom_site_label_2' _category geom_contact _type char _list yes _list_mandatory yes _list_link_parent '_atom_site_label' _definition ; The labels of two atom sites that are within contact distance. The labels must match _atom_site_label codes in the atom list. ; data_geom_contact_distance _name '_geom_contact_distance' _category geom_contact _type numb _type_conditions esd _list yes _list_reference '_geom_contact_atom_site_label_' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The interatomic contact distance. ; data_geom_contact_publ_flag _name '_geom_contact_publ_flag' _category geom_contact _type char _list yes _list_reference '_geom_contact_atom_site_label_' loop_ _enumeration _enumeration_detail no 'do not include distance in special list' n 'abbreviation for "no"' yes 'do include distance in special list' y 'abbreviation for "yes"' _definition ; Signals if the contact distance is referred to in a publication or should be placed in a list of special contact distances. ; data_geom_contact_site_symmetry_ loop_ _name '_geom_contact_site_symmetry_1' '_geom_contact_site_symmetry_2' _category geom_contact _type char _list yes _list_reference '_geom_contact_atom_site_label_' loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' _definition ; The symmetry code of each atom site as the symmetry-equivalent position number 'n' and the cell translation number 'mmm'. These numbers are combined to form the code 'n mmm' or n_mmm. 'n' is the sequence number of the symmetry elements as listed in _symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell translations along x, y, z with respect to the base number 555. The symmetry transformation is applied to the coordinates given by _atom_site_fract_x, *_y, *_z identified by _atom_site_label. If there are no cell translations the translation number may be omitted. If no symmetry operations or translations are applicable then a single period '.' may be used. ; #################### ## _geom_torsion_ ## #################### data_geom_torsion_[] _name '_geom_torsion_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C(9) O(2) C(7) C(2) 71.8(2) . . . . yes C(7) O(2) C(9) C(10) -168.0(3) . . . 2_666 yes C(10) O(3) C(8) C(6) -167.7(3) . . . . yes C(8) O(3) C(10) C(9) -69.7(2) . . . 2_666 yes O(1) C(1) C(2) C(3) -179.5(4) . . . . no O(1) C(1) C(2) C(7) -0.6(1) . . . . no ; ; Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [(1991). Acta Cryst. C48, 2262-2264]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _geom_torsion_ category record details about molecular and crystal torsion angles, as calculated from the contents of the _atom_, _cell_, and _symmetry_ data. ; data_geom_torsion _name '_geom_torsion' _category geom_torsion _type numb _type_conditions esd _list yes _list_reference '_geom_torsion_atom_site_label_' _definition ; The torsion angle in degrees bounded by the four atom sites identified by the _geom_torsion_atom_site_label_ codes. These must match labels specified as _atom_site_label in the atom list. The torsion angle definition should be that of Klyne, W. and Prelog, V. (1960). Endeavour, 16, 521-528. ; data_geom_torsion_atom_site_label_ loop_ _name '_geom_torsion_atom_site_label_1' '_geom_torsion_atom_site_label_2' '_geom_torsion_atom_site_label_3' '_geom_torsion_atom_site_label_4' _category geom_torsion _type char _list yes _list_mandatory yes _list_link_parent '_atom_site_label' _definition ; The labels of the four atom sites which define the torsion angle specified by _geom_torsion. These must match codes specified as _atom_site_label in the atom list. The torsion angle definition should be that of Klyne, W. and Prelog, V. (1960). Endeavour, 16, 521-528. The vector direction *_label_2 to *_label_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector site2-site1 onto the projection of the vector site3-site4. Clockwise torsions are positive, anticlockwise torsions are negative. ; data_geom_torsion_publ_flag _name '_geom_torsion_publ_flag' _category geom_torsion _type char _list yes _list_reference '_geom_torsion_atom_site_label_' loop_ _enumeration _enumeration_detail no 'do not include angle in special list' n 'abbreviation for "no"' yes 'do include angle in special list' y 'abbreviation for "yes"' _definition ; This code signals if the angle is referred to in a publication or should be placed in a table of significant angles. ; data_geom_torsion_site_symmetry_ loop_ _name '_geom_torsion_site_symmetry_1' '_geom_torsion_site_symmetry_2' '_geom_torsion_site_symmetry_3' '_geom_torsion_site_symmetry_4' _category geom_torsion _type char _list yes _list_reference '_geom_torsion_atom_site_label_' loop_ _example _example_detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' _definition ; The symmetry code of each atom site as the symmetry equivalent position number 'n' and the cell translation number 'mmm'. These numbers are combined to form the code 'n mmm' or n_mmm. 'n' is the sequence number of the symmetry elements as listed in _symmetry_equiv_pos_as_xyz. 'mmm' are the concatenated cell translations along x, y, z with respect to the base number 555. The symmetry transformation is applied to the coordinates given by _atom_site_fract_x, *_y, *_z identified by _atom_site_label. If there are no cell translations the translation number may be omitted. If no symmetry operations or translations are applicable then a single period '.' may be used. ; ############### ## _journal_ ## ############### data_journal_[] _name '_journal_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith & Tozer (1991). Acta Cryst. C47, 2276-2277]. ; ; _journal_date_recd_electronic 91-04-15 _journal_date_from_coeditor 91-04-18 _journal_date_accepted 91-04-18 _journal_date_printers_first 91-08-07 _journal_date_proofs_out 91-08-07 _journal_coeditor_code HL0007 _journal_techeditor_code C910963 _journal_coden_ASTM ACSCEE _journal_name_full 'Acta Crystallographica, Section C' _journal_year 1991 _journal_volume 47 _journal_issue NOV91 _journal_page_first 2276 _journal_page_last 2277 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _journal_ category record details about the book keeping entries used by the journal's staff when processing a CIF submitted for publication. Normally the creator of a CIF will not specify these data. The data names are not defined in the Dictionary because they are for journal use only. ; data_journal_ loop_ _name '_journal_coden_ASTM' '_journal_coden_Cambridge' '_journal_coeditor_address' '_journal_coeditor_code' '_journal_coeditor_email' '_journal_coeditor_fax' '_journal_coeditor_name ' '_journal_coeditor_notes' '_journal_coeditor_phone' '_journal_date_accepted' '_journal_date_from_coeditor' '_journal_date_to_coeditor' '_journal_date_printers_final' '_journal_date_printers_first' '_journal_date_proofs_in' '_journal_date_proofs_out' '_journal_date_recd_copyright' '_journal_date_recd_electronic' '_journal_date_recd_hard_copy' '_journal_issue' '_journal_name_full' '_journal_page_first' '_journal_page_last' '_journal_suppl_publ_number' '_journal_suppl_publ_pages' '_journal_techeditor_address' '_journal_techeditor_code' '_journal_techeditor_email' '_journal_techeditor_fax' '_journal_techeditor_name' '_journal_techeditor_notes' '_journal_techeditor_phone' '_journal_volume' '_journal_year' _category journal _type char _definition ; Data items specified by the journal staff. ; ############ ## _publ_ ## ############ data_publ_[] _name '_publ_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _publ_section_title ; trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one ; _publ_section_abstract ; The oxazolidinone ring is a shallow envelope conformation with the tert-butyl and iso-butyl groups occupying trans-positions with respect to the ring. The angles at the N atom sum to 356.2\%, indicating a very small degree of pyramidalization at this atom. This is consistent with electron delocalization between the N atom and the carbonyl centre [N-C=O = 1.374(3)\%A]. ; ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _publ_ category are used when submitting a manuscript for publication. ; data_publ_contact_author _name '_publ_contact_author' _category publ _type char _example ; Professor Dr. J.U. Blogs Department of Structural Chemistry RRDD Institute of Technology Building #6-M57 Highho Street Citytown 64664 COUNTRYHERE ; _definition ; The name and address of the author submitting the manuscript and CIF. This is the person contacted by the journal editorial staff. ; data_publ_contact_author_email _name '_publ_contact_author_email' _category publ _type char loop_ _example name@host.domain.country uur5@banjo.bitnet _definition ; Email address in a form recognisable to international networks. ; data_publ_contact_author_fax _name '_publ_contact_author_fax' _category publ _type char _example '(12) 34 947 7334' _definition ; Facsimile telephone number with international code in parentheses. ; data_publ_contact_author_phone _name '_publ_contact_author_phone' _category publ _type char _example '(12) 34 947 7330 ext 5543' _definition ; Telephone number with international code in parentheses and any extension number preceded by 'ext'. ; data_publ_contact_letter _name '_publ_contact_letter' _category publ _type char _definition ; A letter submitted to the journal editor by the contact author. ; data_publ_manuscript_creation _name '_publ_manuscript_creation' _category publ _type char _example 'Tex file created by FrameMaker on a Sun 3/280' _definition ; A description of the wordprocessor package and computer used to create the word processed manuscript stored as _publ_manuscript_processed. ; data_publ_manuscript_processed _name '_publ_manuscript_processed' _category publ _type char _definition ; The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ_manuscript_creation. ; data_publ_manuscript_text _name '_publ_manuscript_text' _category publ _type char _definition ; The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text. ; data_publ_requested_coeditor_name _name '_publ_requested_coeditor_name' _category publ _type char _definition ; The Co-editor's name requested to process the submitted manuscript. ; data_publ_requested_journal _name '_publ_requested_journal' _category publ _type char _definition ; The journal's name requested for publication. ; data_publ_section_ loop_ _name '_publ_section_title' '_publ_section_abstract' '_publ_section_comment' '_publ_section_introduction' '_publ_section_experimental' '_publ_section_exptl_prep' '_publ_section_exptl_refinement' '_publ_section_discussion' '_publ_section_acknowledgements' '_publ_section_references' '_publ_section_figure_captions' '_publ_section_table_legends' _category publ _type char _definition ; The sections of a manuscript if submitted in parts. As an alter- native see _publ_manuscript_text and _publ_manuscript_processed. The _publ_section_exptl_* items are preferred for separating the chemical preparation and refinement aspects of the experimental description. ; ################### ## _publ_author_ ## ################### data_publ_author_[] _name '_publ_author_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _publ_author_name _publ_author_address 'Willis, Anthony C.' ; Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 ; ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _publ_author_ category record details of the authors of a manuscript submitted for publication. ; data_publ_author_address _name '_publ_author_address' _category publ_author _type char _list both _example ; Department Institute Street City and postcode COUNTRY ; _definition ; The address of a publication author. If there is more than one author this will be looped with _publ_author_name. ; data_publ_author_name _name '_publ_author_name' _category publ_author _type char _list both loop_ _example 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' _definition ; The name of a publication author. If there are multiple authors they will be looped with _publ_author_address. The family name(s) followed by a comma, precedes the first names or initials. ; ############################ ## _publ_manuscript_incl_ ## ############################ data_publ_manuscript_incl_[] _name '_publ_manuscript_incl_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; ; ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _publ_manuscript_incl_ category allow the authors of a manuscript submitted for publication to list data names that should be added to the standard request list employed by journal printing software. ; data_publ_manuscript_incl_extra_ loop_ _name '_publ_manuscript_incl_extra_item' '_publ_manuscript_incl_extra_info' '_publ_manuscript_incl_extra_defn' _category publ_manuscript_incl _type char _list yes _example ; '_atom_site_symmetry_multiplicity' 'to emphasise very special sites' yes '_chemical_compound_source' 'rare material from unusual source' yes '_reflns_d_resolution_high' 'the limited data is a problem here' yes '_crystal_magnetic_permeability' 'a new data quantity needed here' no ; _definition ; These data items are used to specify the need to include specific data into a manuscript which is not normally requested by the journal. *_item specifies the data name; *_info provides the reasons for the inclusion; and *_defn flags whether this is a standard definition or not (flags are 'yes' or 'no'). The example shows how these three items are looped. Note that *_item names MUST be enclosed in single quotes. ; ############## ## _refine_ ## ############## data_refine_[] _name '_refine_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _refine_special_details sfls:_F_calc_weight_full_matrix _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/(\s^2^(F)+0.0004F^2^)' _refine_ls_hydrogen_treatment 'refxyz except H332B noref' _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 3514(42) _refine_ls_extinction_expression 'equ(22) p292 "Crystallographic Computing" (1970)' _refine_ls_abs_structure_details ; The absolute configuration was assigned to agree with the known chirality at C3 arising from its precursor l-leucine. ; _refine_ls_abs_structure_Flack 0 _refine_ls_number_reflns 1408 _refine_ls_number_parameters 272 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .038 _refine_ls_R_factor_obs .034 _refine_ls_wR_factor_all .044 _refine_ls_wR_factor_obs .042 _refine_ls_goodness_of_fit_all 1.462 _refine_ls_goodness_of_fit_obs 1.515 _refine_ls_shift/esd_max .535 _refine_ls_shift/esd_mean .044 _refine_diff_density_min -.108 _refine_diff_density_max .131 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _refine_ category record details about the structure refinement parameters. ; data_refine_diff_density_ loop_ _name '_refine_diff_density_max' '_refine_diff_density_min' '_refine_diff_density_rms' _category refine _type numb _type_conditions esd loop_ _units_extension _units_description _units_conversion ' ' 'electrons per cubic Angstrom' *1.0 '_pm' 'electrons per cubic picometre' *1.0E+6 '_nm' 'electrons per cubic nanometre' /1000. _definition ; The largest, smallest and root-mean-square-deviation of the electron density in the final difference Fourier map. The *_rms value is measured with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of *_min and *_max values, and also for defining suitable contour levels. ; data_refine_ls_abs_structure_details _name '_refine_ls_abs_structure_details' _category refine _type char _definition ; The nature of the absolute structure and how it was determined. For example, to describe the nature of the Friedel data used. ; data_refine_ls_abs_structure_Flack _name '_refine_ls_abs_structure_Flack' _category refine _type numb _type_conditions esd _definition ; This measure of absolute structure (enantiomorph or polarity) is defined in the paper by Flack, H. D. (1983). Acta Cryst. A39, 876-881. The value must be between 0. and 1. with an e.s.d. ; data_refine_ls_abs_structure_Rogers _name '_refine_ls_abs_structure_Rogers' _category refine _type numb _type_conditions esd _definition ; This measure of absolute structure (enantiomorph or polarity) is defined in the paper by Rogers, D. (1981). Acta Cryst. A37, 734-741. ; data_refine_ls_extinction_coef _name '_refine_ls_extinction_coef' _category refine _type numb _type_conditions esd _example 3472(52) _example_detail 'Zachariasen coefficient r* = 0.347(5) E04' _definition ; The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine_ls_extinction_expression & _refine_ls_extinction_method. For the 'Zachariasen' method it will be the r* value; for the 'B-C type 1 isotropic' method it is the 'g' value, and for 'B-C type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. ; data_refine_ls_extinction_expression _name '_refine_ls_extinction_expression' _category refine _type char _example 'Equ (22) p292 "Crystal. Computing" Munksgaard 1970' _definition ; A description or reference of the extinction correction equation used to apply the data item _refine_ls_extinction_coef. This information must be sufficient to reproduce the extinction correction factors applied to the structure factors. ; data_refine_ls_extinction_method _name '_refine_ls_extinction_method' _category refine _type char _enumeration_default 'Zachariasen' _example 'B-C type 2 Gaussian isotropic' _definition ; A description of the extinction correction method applied with the data item _refine_ls_extinction_coef. This description should include information about the correction method 'Becker-Coppens' [Becker, P.J. & Coppens, P. (1974) Acta Cryst. A30, 129-153] or 'Zachariasen' [Zachariasen, W.H. (1967) Acta Cryst. 23, 558- 564]. The latter is sometimes referred to as the 'Larson' method [Larson, A.C. (1967) Acta Cryst. 23, 664-665] even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there is a mixture of types 1 and 2. For the B-C method it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied the multiple coefficients cannot be contained in *_extinction_coef and must be listed in _refine_special_details. ; data_refine_ls_goodness_of_fit_ loop_ _name '_refine_ls_goodness_of_fit_all' '_refine_ls_goodness_of_fit_obs' _category refine _type numb _type_conditions esd _enumeration_range 0.0: _definition ; The least-squares goodness-of-fit parameter S for all data, and for observed data, after the final cycle of refinement. Ideally account should be taken of parameters restrained in the least squares. The goodness-of-fit parameter S is defined as S = [sum(w|Ym-Yc|^2^) / (Nref-Nparam)]^1/2^ where the sum is over the specified reflection data; Nref is the number of reflections used in the refinement; Nparam is the number of refined parameters; Ym and Yc are the measured and calculated coefficients specified in _refine_ls_structure_factor_coef; and w is the least-squares weight [1/(e.s.d. squared)]. See also _refine_ls_restrained_S_ definitions. ; data_refine_ls_hydrogen_treatment _name '_refine_ls_hydrogen_treatment' _category refine _type char loop_ _enumeration _enumeration_detail refall 'refined all H parameters' refxyz 'refined H coordinates only' refU 'refined H U only' noref 'no refinement of H parameters' undef 'not defined' _enumeration_default undef _definition ; Treatment of hydrogen atoms in the least-squares refinement. ; data_refine_ls_matrix_type _name '_refine_ls_matrix_type' _category refine _type char loop_ _enumeration _enumeration_detail full 'full' fullcycle 'full with fixed elements per cycle' atomblock 'block diagonal per atom' userblock 'user-defined blocks' diagonal 'diagonal elements only' sparse 'selected elements only' _enumeration_default full _definition ; Type of matrix used to accumulate the least-squares derivatives. ; data_refine_ls_number_constraints _name '_refine_ls_number_constraints' _category refine _type numb _enumeration_range 0: _enumeration_default 0 _definition ; The number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site_constraints and _atom_site_refinement_flags. A general description of constraints may appear in _refine_special_details. ; data_refine_ls_number_parameters _name '_refine_ls_number_parameters' _category refine _type numb _enumeration_range 0: _definition ; The number of parameters refined in the least-squares process. If possible this number should include some contribution from the restrained parameters.The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least- squares restraints often depend on geometry or energy consider- ations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess. ; data_refine_ls_number_reflns _name '_refine_ls_number_reflns' _category refine _type numb _enumeration_range 0: _definition ; Number of reflections contributing to least-squares derivatives. ; data_refine_ls_number_restraints _name '_refine_ls_number_restraints' _category refine _type numb _enumeration_range 0: _definition ; The number of restrained parameters. These are parameters which are not directly dependent on another refined parameter. Often restrained parameters involve geometry or energy dependencies. See also _atom_site_constraints and _atom_site_refinement_flags. A general description of refinement constraints may appear in _refine_special_details. ; data_refine_ls_R_factor_ loop_ _name '_refine_ls_R_factor_all' '_refine_ls_R_factor_obs' _category refine _type numb _enumeration_range 0.0: _definition ; Residual factors for all reflection data, and for reflection data classified as 'observed' (see _reflns_observed_criterion). R = (sum||Fm|-|Fc|| / sum|Fm|); Fm and Fc are measured and calculated structure factors. This is the conventional R factor. See also _refine_ls_wR_factor_ definitions. ; data_refine_ls_restrained_S_ loop_ _name '_refine_ls_restrained_S_all' '_refine_ls_restrained_S_obs' _category refine _type numb _enumeration_range 0.0: _definition ; The least-squares goodness-of-fit parameter S' for all data, and for observed data, after the final cycle of least squares. This parameter explicitly includes the restraints applied in the least-squares process. S' = {[sum(w|Ym-Yc|^2^) + sumr(wr|Pc-Pt|^2^)] / (Nref+Nrestr-Nparam)}^1/2^ where the sum is over the specified reflection data; sumr is over the restraint data; Nref is the number of reflections used in the refinement (see _refine_ls_number_reflns); Nparam is the number of refined parameters (see _refine_ls_number_parameters); Nrestr is the number of restraints (see _refine_ls_number_restraints); Ym and Yc are the measured and calculated coefficients specified in _refine_ls_structure_factor_coef; Pc and Pt are the calculated and target restraint values; w is the least-squares reflection weight [1/(e.s.d. squared)] and wr is the restraint weight. See also _refine_ls_goodness_of_fit_ definitions. ; data_refine_ls_shift/esd_ loop_ _name '_refine_ls_shift/esd_max' '_refine_ls_shift/esd_mean' _category refine _type numb _enumeration_range 0.0: _definition ; The largest and the average ratios of the final least-squares parameter shift divided by the final estimated standard deviation ; data_refine_ls_structure_factor_coef _name '_refine_ls_structure_factor_coef' _category refine _type char loop_ _enumeration _enumeration_detail Inet 'net intensity' Fsqd 'structure factor squared' F 'structure factor magnitude' _enumeration_default F _definition ; Structure-factor coefficient |F|, F^2^ or I, used in the least- squares refinement process. ; data_refine_ls_weighting_details _name '_refine_ls_weighting_details' _category refine _type char _example ; Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement. ; _definition ; A description of special aspects of the weighting scheme used in least-squares refinement. Used to describe the weighting when the value of _refine_ls_weighting_scheme is specified as 'calc'. ; data_refine_ls_weighting_scheme _name '_refine_ls_weighting_scheme' _category refine _type char loop_ _enumeration _enumeration_detail sigma "based on measured e.s.d.'s" unit 'unit or no weights applied' calc 'calculated weights applied' _enumeration_default sigma _definition ; The weighting scheme applied in the least-squares process. The standard code may be followed by a description of the weight. ; data_refine_ls_wR_factor_ loop_ _name '_refine_ls_wR_factor_all' '_refine_ls_wR_factor_obs' _category refine _type numb _enumeration_range 0.0: _definition ; Residual factors for all reflection data, and for reflection data classified as 'observed' (see _reflns_observed_criterion). wR = [sum(w|Ym-Yc|^2^) / sum(wYm^2^)]^1/2^ where Ym and Yc are the measured and calculated coefficients specified by the _refine_ls_structure_factor_coef; w is the least-squares weight. See also the _refine_ls_R_factor_ definitions. ; data_refine_special_details _name '_refine_special_details' _category refine _type char _definition ; Description of special aspects of the refinement process. ; ############# ## _refln_ ## ############# data_refln_[] _name '_refln_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 85.57 58.90 1.45 o 3 0 0 15718.18 15631.06 30.40 o 4 0 0 55613.11 49840.09 61.86 o 5 0 0 246.85 241.86 10.02 o 6 0 0 82.16 69.97 1.93 o 7 0 0 1133.62 947.79 11.78 o 8 0 0 2558.04 2453.33 20.44 o 9 0 0 283.88 393.66 7.79 o 10 0 0 283.70 171.98 4.26 o ; ; Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [(1993). Acta Cryst. C49, 1352-1354]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _refln_ category record details about the reflection data used to determine the _atom_site_ data items. The _refln_ data items refer to individual reflections and must be included in loop lists. The _reflns_ data items specify the parameters that apply to all reflections. The _reflns_ data items are not looped. ; data_refln_A_ loop_ _name '_refln_A_calc' '_refln_A_meas' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; Calculated, measured structure-factor component A =|F|cos(phase) in electrons. ; data_refln_B_ loop_ _name '_refln_B_calc' '_refln_B_meas' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; Calculated, measured structure-factor component B =|F|sin(phase) in electrons. ; data_refln_crystal_id _name '_refln_crystal_id' _category refln _type char _list yes _list_link_parent '_exptl_crystal_id' _list_reference '_refln_index_' _definition ; Code identifying each crystal if multiple crystals are used. Is used to link with _exptl_crystal_id in the _exptl_crystal_ list. ; data_refln_F_ loop_ _name '_refln_F_calc' '_refln_F_meas' '_refln_F_sigma' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; The calculated, measured and standard deviation (derived from measured data) of the structure factors, in electrons. ; data_refln_F_squared_ loop_ _name '_refln_F_squared_calc' '_refln_F_squared_meas' '_refln_F_squared_sigma' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; Calculated, measured and estimated standard deviations of the squared structure factors, in electrons squared. ; data_refln_index_ loop_ _name '_refln_index_h' '_refln_index_k' '_refln_index_l' _category refln _type numb _list yes _list_mandatory yes _definition ; Miller indices of the reflection. ; data_refln_intensity_ loop_ _name '_refln_intensity_calc' '_refln_intensity_meas' '_refln_intensity_sigma' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; The calculated, measured and standard deviation (derived from measured data) of the intensity, in the measured units. ; data_refln_mean_path_length_tbar _name '_refln_mean_path_length_tbar' _category refln _type numb _list yes _list_reference '_refln_index_' loop_ _units_extension _units_description _units_conversion ' ' 'millimetres' *1.0 '_cm' 'centimetres' *10.0 _definition ; Mean path length through the crystal for this reflection. ; data_refln_observed_status _name '_refln_observed_status' _category refln _type char _list yes _list_reference '_refln_index_' loop_ _enumeration _enumeration_detail o 'observed by _reflns_observed_criterion' < 'unobserved by _reflns_observed_criterion' - 'systematically absent reflection' x 'unreliable measurement -- not used' _enumeration_default o _definition ; Classification of a reflection. E.g. 'observed' or 'unobserved' according to a criterion specified in _reflns_observed_criterion. ; data_refln_phase_ loop_ _name '_refln_phase_calc' '_refln_phase_meas' _category refln _type numb _list yes _list_reference '_refln_index_' _definition ; The calculated and measured structure-factor phase in degrees. ; data_refln_refinement_status _name '_refln_refinement_status' _category refln _type char _list yes _list_reference '_refln_index_' loop_ _enumeration _enumeration_detail incl 'included in ls process' excl 'excluded from ls process' extn 'excluded due to extinction' _enumeration_default incl _definition ; Status of reflection in the structure refinement process. ; data_refln_scale_group_code _name '_refln_scale_group_code' _category refln _type char _list yes _list_link_parent '_reflns_scale_group_code' _list_reference '_refln_index_' loop_ _example 1 2 3 s1 A B c1 c2 c3 _definition ; Code identifying the structure factor scale. This code must correspond to one of the _reflns_scale_group_code values. ; data_refln_sint/lambda _name '_refln_sint/lambda' _category refln _type numb _list yes _list_reference '_refln_index_' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'reciprocal Angstroms' *1.0 '_pm' 'reciprocal picometres' *100. '_nm' 'reciprocal nanometres' /10. _definition ; The (sin theta)/lambda for this reflection. ; data_refln_symmetry_epsilon _name '_refln_symmetry_epsilon' _category refln _type numb _list yes _list_reference '_refln_index_' _enumeration_range 1:32 _definition ; The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations. ; data_refln_symmetry_multiplicity _name '_refln_symmetry_multiplicity' _category refln _type numb _list yes _list_reference '_refln_index_' _enumeration_range 1:24 _definition ; The number of symmetry-equivalent reflections. The equivalent reflections have the same structure-factor value because of the space-group symmetry and the Friedel relationship. ; data_refln_wavelength _name '_refln_wavelength' _category refln _type numb _list yes _list_reference '_refln_index_' _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The mean wavelength of radiation used to measure this reflection. This is an important parameter for data collected using energy- dispersive detectors or the Laue method. ; data_refln_wavelength_id _name '_refln_wavelength_id' _category refln _type char _list yes _list_link_parent '_diffrn_radiation_wavelength_id' _list_reference '_refln_index_' _definition ; Code identifying the wavelength in the _diffrn_radiation_ list. See _diffrn_radiation_wavelength_id. ; ############## ## _reflns_ ## ############## data_reflns_[] _name '_reflns_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _reflns_limit_h_min 0 _reflns_limit_h_max 6 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 22 _reflns_number_total 1592 _reflns_number_observed 1408 _reflns_observed_criterion F_>_6.0_\s(F) _reflns_d_resolution_high 0.8733 _reflns_d_resolution_low 11.9202 ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _reflns_ category record details about the reflection data used to determine the _atom_site_ data items. The _refln_ data items refer to individual reflections and must be included in looped lists. The _reflns_ data items specify the parameters that apply to all reflections. The _reflns_ data items are not looped. ; data_reflns_d_resolution_ loop_ _name '_reflns_d_resolution_high' '_reflns_d_resolution_low' _category reflns _type numb _enumeration_range 0.0: loop_ _units_extension _units_description _units_conversion ' ' 'Angstroms' *1.0 '_pm' 'picometres' /100. '_nm' 'nanometres' *10. _definition ; The highest and lowest resolution for the interplanar spacings in the reflection data. These are the smallest and largest d values. ; data_reflns_limit_ loop_ _name '_reflns_limit_h_max' '_reflns_limit_h_min' '_reflns_limit_k_max' '_reflns_limit_k_min' '_reflns_limit_l_max' '_reflns_limit_l_min' _category reflns _type numb _definition ; Miller indices limits for the reflection data. These need not be the same as the _diffrn_reflns_limit_ values. ; data_reflns_number_ loop_ _name '_reflns_number_total' '_reflns_number_observed' _category reflns _type numb _enumeration_range 0: _definition ; The total number of reflections, and the number of 'observed' reflections, in the _refln_ list (not the _diffrn_refln_ list). The observed reflections satisfy the _reflns_observed_criterion. This may contain Friedel equivalent reflections according to the nature of the structure and the procedures used. The item _reflns_special_details describes the reflection data. ; data_reflns_observed_criterion _name '_reflns_observed_criterion' _category reflns _type char _example '>2sigma(I)' _definition ; The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of an e.s.d. threshold. ; data_reflns_special_details _name '_reflns_special_details' _category reflns _type char _definition ; A description of reflection data not covered by the other data names. It should include details of the Friedel reflection data. ; #################### ## _reflns_scale_ ## #################### data_reflns_scale_[] _name '_reflns_scale_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; ; ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _reflns_scale_ category record details about the structure factor scales. They are referenced from within the _refln_ list through _refln_scale_group_code. ; data_reflns_scale_group_code _name '_reflns_scale_group_code' _category reflns_scale _type char _list yes _list_mandatory yes _list_link_child '_refln_scale_group_code' _definition ; The code identifying a scale _reflns_scale_meas_. These are linked to the _refln_ list by the _refln_scale_group_code. ; data_reflns_scale_meas_ loop_ _name '_reflns_scale_meas_F' '_reflns_scale_meas_F_squared' '_reflns_scale_meas_intensity' _category reflns_scale _type numb _enumeration_range 0.0: _list yes _list_reference '_reflns_scale_group_code' _definition ; Scales associated with _reflns_scale_group_code. These codes may not correspond to those in the _diffrn_scale_ list. ; ################ ## _symmetry_ ## ################ data_symmetry_[] _name '_symmetry_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall P_2ac_2ab ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _symmetry_ category record details about the space-group symmetry. ; data_symmetry_cell_setting _name '_symmetry_cell_setting' _category symmetry _type char loop_ _enumeration triclinic monoclinic orthorhombic tetragonal rhombohedral trigonal hexagonal cubic _definition ; The cell settings for this space-group symmetry. ; data_symmetry_Int_Tables_number _name '_symmetry_Int_Tables_number' _category symmetry _type numb _definition ; Space-group number from International Tables for Crystallography, Vol. A (1987). ; data_symmetry_space_group_name_Hall _name '_symmetry_space_group_name_Hall' _category symmetry _type char loop_ _example '-P 2ac 2n' '-R 3 2"' 'P 61 2 2 (0 0 -1)' _definition ; Hall space-group symbol [Hall, S. R. (1981). Acta Cryst. A37, 517-525]. This symbol gives the space-group setting explicitly. Leave spaces between the separate components of the symbol. ; data_symmetry_space_group_name_H-M _name '_symmetry_space_group_name_H-M' _category symmetry _type char loop_ _example 'P 1 21/m 1' 'P 2/n 2/n 2/n (origin at -1)' 'R -3 2/m' _definition ; Hermann-Mauguin space-group symbol. Note that the H-M symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used always supply the FULL symbol from International Tables for Crystallography, Vol. A (1987) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol specify the _symmetry_equiv_pos_as_xyz or *_Hall data items as well. Leave spaces between symbols referring to different axes. ; ###################### ## _symmetry_equiv_ ## ###################### data_symmetry_equiv_[] _name '_symmetry_equiv_[]' _category dictionary_definition _type null loop_ _example _example_detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z ; ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - _definition ; Data items in the _symmetry_equiv_ category list the symmetry equivalent positions for the space group. ; data_symmetry_equiv_pos_as_xyz _name '_symmetry_equiv_pos_as_xyz' _category symmetry_equiv _type char _list yes _example -y+x,-y,1/3+z _definition ; Symmetry equivalent position in the 'xyz' representation. Except for the space group P1, this data will be repeated in a loop. The format of the data item is as per International Tables for Crystallography, Vol. A. (1987). All equivalent positions should be entered, including those for lattice centring and a centre of symmetry, if present. ; #-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof