Small-molecule crystal structure publication using CIF

Strickland, P. R.; Hoyland, M. A.; McMahon, B.

doi:10.1107/97809553602060000757

5.7.2.8, 5.7.3.1, 5.7.3.1

use in publication 5.7.2.4

Acta Crystallographica 5.7.1, A5.7.1

area detectors 5.7.2.1

ATOM_SITE 5.7.2.2

_atom_site_adp_type A5.7.1.1

_atom_site_aniso_label A5.7.1.1

_atom_site_aniso_U_mn (m, n = 1, …, 3) A5.7.1.1, A5.7.1.1, A5.7.1.1, A5.7.1.1, A5.7.1.1, A5.7.1.1

_atom_site_disorder_assembly A5.7.1.1

_atom_site_disorder_group A5.7.1.1

_atom_site_fract_x A5.7.1.1

_atom_site_fract_y A5.7.1.1

_atom_site_fract_z A5.7.1.1

_atom_site_label A5.7.1.1

_atom_site_occupancy A5.7.1.1

_atom_site_U_iso_or_equiv A5.7.1.1

ATOM_TYPE

_atom_type_description A5.7.1.1

_atom_type_scat_dispersion_imag A5.7.1.1

_atom_type_scat_dispersion_real A5.7.1.1

_atom_type_scat_source A5.7.1.1

_atom_type_symbol A5.7.1.1

BUNYIP 5.7.2.5

Cambridge Crystallographic Data Centre 5.7.2.5

CASTOR 5.7.1

CELL

_cell_angle_alpha A5.7.1.1

_cell_angle_beta A5.7.1.1

_cell_angle_gamma A5.7.1.1

_cell_formula_units_Z A5.7.1.1

_cell_length_a A5.7.1.1

_cell_length_b A5.7.1.1

_cell_length_c A5.7.1.1

_cell_measurement_reflns_used A5.7.1.1

_cell_measurement_temperature A5.7.1.1

_cell_measurement_theta_max A5.7.1.1

_cell_measurement_theta_min A5.7.1.1

_cell_volume A5.7.1.1, A5.7.2.1

checkcif 5.7.2.5, 5.7.2.6, 5.7.3, A5.7.2

CHEMICAL

_chemical_absolute_configuration A5.7.2.2

_chemical_melting_point A5.7.1.1

CHEMICAL_FORMULA

_chemical_formula_moiety A5.7.1.1

_chemical_formula_sum A5.7.1.1, A5.7.2.1, A5.7.2.1

_chemical_formula_weight A5.7.1.1, A5.7.2.1

chemical diagram 5.7.2.1

two-dimensional (coreCIF) 5.7.2.1

cif2cif 5.7.2.1

CIF

article format 5.7.2.1

supplementary material 5.7.2.3, 5.7.2.8, 5.7.3

use in publication 5.7.1

CIFEDIT 5.7.2.1

ciftex 5.7.2.4

CML 5.7.3.2

computer programs

BUNYIP 5.7.2.5

CASTOR 5.7.1

checkcif 5.7.2.5, 5.7.2.6, 5.7.3, A5.7.2

cif2cif 5.7.2.1

CIFEDIT 5.7.2.1

ciftex 5.7.2.4

enCIFer 5.7.2.1, 5.7.2.2

Mercury 5.7.2.8

MISSYM 5.7.2.5

NRCVAX 5.7.2.5

PARST 5.7.2.5

PLATON 5.7.2.5, A5.7.2

PREPUB 5.7.2.5, A5.7.2

printcif 5.7.2.3, 5.7.2.4

printCIF for Word 5.7.2.2, 5.7.2.4

QUASAR 5.7.2.1

SHELX76 5.7.1

SHELX97 5.7.2.2

UNIMOL 5.7.2.5

Xtal 5.7.2.5

COMPUTING

_computing_cell_refinement A5.7.1.1

_computing_data_collection A5.7.1.1

_computing_data_reduction A5.7.1.1

_computing_molecular_graphics A5.7.1.1

_computing_publication_material A5.7.1.1

_computing_structure_refinement A5.7.1.1

_computing_structure_solution A5.7.1.1

connectivity

coreCIF 5.7.2.1

data block

container for published crystal structure 5.7.2.2

publication text 5.7.2.2

data exchange standards

SCFS 5.7.1

data name

uniqueness 5.7.2.2

data validation tests 5.7.2.6, A5.7.2, A5.7.2.1

DDL 5.7.2.3

DIFFRN_DETECTOR

_diffrn_detector_area_resol_mean A5.7.1.1

DIFFRN

_diffrn_measured_fraction_theta_full A5.7.1.1, A5.7.2.2, A5.7.2.2

_diffrn_measured_fraction_theta_max A5.7.1.1, A5.7.2.2, A5.7.2.2

DIFFRN_MEASUREMENT

_diffrn_measurement_device_type A5.7.1.1

_diffrn_measurement_method A5.7.1.1

DIFFRN_RADIATION

_diffrn_radiation_type A5.7.1.1, A5.7.2.1

DIFFRN_RADIATION_WAVELENGTH

_diffrn_radiation_wavelength A5.7.1.1, A5.7.2.1

DIFFRN_REFLNS

_diffrn_reflns_av_R_equivalents A5.7.1.1, A5.7.2.1

_diffrn_reflns_limit_h_max A5.7.1.1

_diffrn_reflns_limit_h_min A5.7.1.1

_diffrn_reflns_limit_k_max A5.7.1.1

_diffrn_reflns_limit_k_min A5.7.1.1

_diffrn_reflns_limit_l_max A5.7.1.1

_diffrn_reflns_limit_l_min A5.7.1.1

_diffrn_reflns_number A5.7.1.1, A5.7.2.1, A5.7.2.1, A5.7.2.2

_diffrn_reflns_theta_full A5.7.1.1, A5.7.2.2, A5.7.2.2

_diffrn_reflns_theta_max A5.7.1.1, A5.7.2.1

DIFFRN_STANDARDS

_diffrn_standards_decay_% A5.7.1.1

_diffrn_standards_interval_count A5.7.1.1, A5.7.1.1

_diffrn_standards_interval_time A5.7.1.1

_diffrn_standards_number A5.7.1.1

DTD 5.7.2.8

e-mail 5.7.2.8

enCIFer 5.7.2.1, 5.7.2.2

EXPTL_CRYSTAL

_exptl_crystal_colour A5.7.1.1

_exptl_crystal_density_diffrn A5.7.1.1, A5.7.2.1

_exptl_crystal_density_meas A5.7.1.1, A5.7.2.1

_exptl_crystal_density_method A5.7.1.1

_exptl_crystal_description A5.7.1.1

_exptl_crystal_size_max A5.7.1.1

_exptl_crystal_size_mid A5.7.1.1

_exptl_crystal_size_min A5.7.1.1

_exptl_crystal_size_rad A5.7.1.1

EXPTL

_exptl_absorpt_coefficient_mu A5.7.1.1

_exptl_absorpt_correction_T_max A5.7.1.1

_exptl_absorpt_correction_T_min A5.7.1.1

_exptl_absorpt_correction_type A5.7.1.1, A5.7.2.1, A5.7.2.1

_exptl_absorpt_process_details A5.7.1.1

GEOM_ANGLE

_geom_angle A5.7.1.1

_geom_angle_atom_site_label_1 A5.7.1.1

_geom_angle_atom_site_label_2 A5.7.1.1

_geom_angle_atom_site_label_3 A5.7.1.1

_geom_angle_publ_flag A5.7.1.1

_geom_angle_site_symmetry_1 A5.7.1.1

_geom_angle_site_symmetry_2 A5.7.1.1

_geom_angle_site_symmetry_3 A5.7.1.1

GEOM_BOND

_geom_bond_atom_site_label_1 A5.7.1.1

_geom_bond_atom_site_label_2 A5.7.1.1

_geom_bond_distance A5.7.1.1

_geom_bond_publ_flag 5.7.2.3, A5.7.1.1

_geom_bond_site_symmetry_1 A5.7.1.1

_geom_bond_site_symmetry_2 A5.7.1.1

GEOM_HBOND

_geom_hbond_angle_DHA A5.7.1.1

_geom_hbond_atom_site_label_A A5.7.1.1

_geom_hbond_atom_site_label_D A5.7.1.1

_geom_hbond_atom_site_label_H A5.7.1.1

_geom_hbond_distance_DA A5.7.1.1

_geom_hbond_distance_DH A5.7.1.1

_geom_hbond_distance_HA A5.7.1.1

_geom_hbond_publ_flag A5.7.1.1

_geom_hbond_site_symmetry_A A5.7.1.1

_geom_hbond_site_symmetry_D A5.7.1.1

_geom_hbond_site_symmetry_H A5.7.1.1

GEOM_TORSION

_geom_torsion A5.7.1.1

_geom_torsion_atom_site_label_1 A5.7.1.1

_geom_torsion_atom_site_label_2 A5.7.1.1

_geom_torsion_atom_site_label_3 A5.7.1.1

_geom_torsion_atom_site_label_4 A5.7.1.1

_geom_torsion_publ_flag A5.7.1.1

_geom_torsion_site_symmetry_1 A5.7.1.1

_geom_torsion_site_symmetry_2 A5.7.1.1

_geom_torsion_site_symmetry_3 A5.7.1.1

_geom_torsion_site_symmetry_4 A5.7.1.1

imgCIF

potential use for publication graphics 5.7.2.1

IUCr 5.7.1

IUPAC 5.7.3.2

Mercury 5.7.2.8

metadata 5.7.2.8

MIME

chemical/x-cif 5.7.2.8

MISSYM 5.7.2.5

NRCVAX 5.7.2.5

PARST 5.7.2.5

PLATON 5.7.2.5, A5.7.2

powder diffraction 5.7.2.1

PREPUB 5.7.2.5, A5.7.2

printcif 5.7.2.3, 5.7.2.4

printCIF for Word 5.7.2.2, 5.7.2.4

protocols

http 5.7.1

PUBL_AUTHOR

_publ_author_address A5.7.1.1

_publ_author_footnote A5.7.1.1

_publ_author_name A5.7.1.1

PUBL_MANUSCRIPT_INCL 5.7.2.1

_publ_manuscript_incl_extra_defn 5.7.2.3, A5.7.1.1

_publ_manuscript_incl_extra_item 5.7.2.3, 5.7.2.3, 5.7.2.8, A5.7.1.1

PUBL

_publ_contact_author_address A5.7.1.1

_publ_contact_author_email A5.7.1.1

_publ_contact_author_fax A5.7.1.1

_publ_contact_author_name A5.7.1.1

_publ_contact_author_phone A5.7.1.1

_publ_contact_letter A5.7.1.1

_publ_requested_category A5.7.1.1

_publ_requested_journal A5.7.1.1

_publ_section_abstract A5.7.1.1

_publ_section_acknowledgements A5.7.1.1

_publ_section_comment 5.7.2.3, A5.7.1.1

_publ_section_exptl_prep A5.7.1.1

_publ_section_exptl_refinement A5.7.1.1

_publ_section_figure_captions A5.7.1.1

_publ_section_references A5.7.1.1

_publ_section_synopsis A5.7.1.1

_publ_section_title A5.7.1.1

_publ_section_title_footnote A5.7.1.1

publishing

CIF as supplementary material 5.7.3

electronic submission 5.7.1, 5.7.2.5, 5.7.2.7

proofs 5.7.2.4

request list 5.7.2.1, 5.7.2.3, 5.7.2.3, A5.7.1

small-molecule crystal structures 5.7.1

QUASAR 5.7.2.1

REFINE

_refine_diff_density_max A5.7.1.1, A5.7.2.1, A5.7.2.1, A5.7.2.1

_refine_diff_density_min A5.7.1.1, A5.7.2.1, A5.7.2.1, A5.7.2.1

_refine_ls_abs_structure_details A5.7.1.1, A5.7.2.1

_refine_ls_abs_structure_Flack A5.7.1.1, A5.7.2.1

_refine_ls_abs_structure_Rogers A5.7.1.1, A5.7.2.1

_refine_ls_extinction_coef A5.7.1.1

_refine_ls_extinction_method A5.7.1.1

_refine_ls_goodness_of_fit_ref A5.7.1.1, A5.7.2.1

_refine_ls_hydrogen_treatment A5.7.1.1, A5.7.2.1

_refine_ls_number_parameters A5.7.1.1, A5.7.2.1

_refine_ls_number_reflns A5.7.1.1, A5.7.2.1

_refine_ls_R_factor_gt A5.7.1.1, A5.7.2.1

_refine_ls_shift/su_max A5.7.1.1, A5.7.2.1

_refine_ls_structure_factor_coef A5.7.1.1, A5.7.2.1

_refine_ls_weighting_details A5.7.1.1

_refine_ls_weighting_scheme A5.7.1.1, A5.7.2.1

_refine_ls_wR_factor_ref A5.7.1.1, A5.7.2.1

REFLN

_refln_F_calc A5.7.1.1

_refln_F_meas A5.7.1.1

_refln_F_sigma A5.7.1.1

_refln_F_squared_calc A5.7.1.1

_refln_F_squared_meas A5.7.1.1

_refln_F_squared_sigma A5.7.1.1

_refln_index_h A5.7.1.1

_refln_index_k A5.7.1.1

_refln_index_l A5.7.1.1

REFLNS

_reflns_number_gt A5.7.1.1, A5.7.2.1, A5.7.2.1

_reflns_number_total A5.7.1.1, A5.7.2.1, A5.7.2.1, A5.7.2.1, A5.7.2.2

_reflns_threshold_expression A5.7.1.1, A5.7.2.1

register

CIF dictionaries 5.7.2.3

reserved prefixes 5.7.2.3

reserved prefix (CIF data names) 5.7.2.3

Rietveld refinement 5.7.2.1

SGML 5.7.2.8, 5.7.3.1

use in publication 5.7.3.1

SHELX76 5.7.1

SHELX97 5.7.2.2

structure factor 5.7.2.1

supplementary data 5.7.2.3

SYMMETRY_EQUIV

_symmetry_equiv_pos_as_xyz A5.7.1.1, A5.7.2.2

SYMMETRY

_symmetry_cell_setting A5.7.1.1, A5.7.2.1

_symmetry_space_group_name_Hall A5.7.2.2, A5.7.2.2, A5.7.2.2

_symmetry_space_group_name_H-M A5.7.1.1, A5.7.2.1, A5.7.2.2, A5.7.2.2, A5.7.2.2

typographic markup 5.7.3.1

UNIMOL 5.7.2.5

units 5.7.3.1

validation 5.7.2.5

validation reply form 5.7.2.6, 5.7.2.6

Visual Basic 5.7.2.4

visualization 5.7.1, 5.7.2.8

web sites

IUCr checkCIF service: http://checkcif.iucr.org 5.7.2.6

IUCr journals: http://journals.iucr.org 5.7.2.4, 5.7.2.6, A5.7.2

world wide web 5.7.1

XML 5.7.3.2, 5.7.3.2

conversion from CIF 5.7.3.1, 5.7.3.2

conversion from mmCIF 5.7.3.2

use in publication 5.7.3.1

Xtal 5.7.2.5

Zeitschrift für Kristallographie 5.7.1

Chapter 5.7. Small-molecule crystal structure publication using CIF

Chapter index