Classification and use of core data

Hall, S. R.; Fitzgerald, P. M. D.; McMahon, B.

doi:10.1107/97809553602060000734

International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

pdf | chapter contents | chapter index | related articles

International Tables for Crystallography (2006). Vol. G. ch. 3.2, p. 116
https://doi.org/10.1107/97809553602060000734

Appendix A3.2.1. Category structure of the core CIF dictionary

S. R. Hall,^a ^* P. M. D. Fitzgerald^b and B. McMahon^c

^a School of Biomedical and Chemical Sciences, University of Western Australia, Crawley, 6009, Australia,^bMerck Research Laboratories, Rahway, New Jersey, USA, and ^cInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England
Correspondence e-mail: syd@crystal.uwa.edu.au

Table A3.2.1.1 provides an overview of the structure of the core CIF dictionary by informal category group and categories.

Table A3.2.1.1 | top | pdf |
Categories in the core CIF dictionary

Numbers in parentheses refer to the section of this chapter in which each category is described in detail.

ATOM group (§3.2.4.1)	DIFFRN_SCALE_GROUP
ATOM_SITE (§3.2.4.1.1)	(§3.2.2.2.5(d))
ATOM_SITES (§3.2.4.1.2)	DIFFRN_SOURCE (§3.2.2.2.2(d))
ATOM_TYPE (§3.2.4.1.3)	DIFFRN_STANDARD_REFLN
AUDIT group (§3.2.6)	(§3.2.2.2.5(e))
AUDIT (§3.2.6(a))	DIFFRN_STANDARDS (§3.2.2.2.5(f))
AUDIT_AUTHOR (§3.2.6(b))	EXPTL group (§3.2.2.3)
AUDIT_CONFORM (§3.2.6(c))	EXPTL (§3.2.2.3(a))
AUDIT_CONTACT_AUTHOR (§3.2.6(d))	EXPTL_CRYSTAL (§3.2.2.3(b))
AUDIT_LINK (§3.2.6(e))	EXPTL_CRYSTAL_FACE (§3.2.2.3(c))
CELL group (§3.2.2.1)	GEOM group (§3.2.4.3)
CELL (§3.2.2.1(a))	GEOM (§3.2.4.3.1(a))
CELL_MEASUREMENT_REFLN	GEOM_ANGLE (§3.2.4.3.1(b))
(§3.2.2.1(b))	GEOM_BOND (§3.2.4.3.1(c))
CHEMICAL group (§3.2.4.2)	GEOM_CONTACT (§3.2.4.3.1(d))
CHEMICAL (§3.2.4.2.1(a))	GEOM_HBOND (§3.2.4.3.1(e))
CHEMICAL_CONN_ATOM	GEOM_TORSION (§3.2.4.3.1(f))
(§3.2.4.2.2(a))	JOURNAL group (§3.2.5.4)
CHEMICAL_CONN_BOND	JOURNAL (§3.2.5.4(a))
(§3.2.4.2.2(b))	JOURNAL_INDEX (§3.2.5.4(b))
CHEMICAL_FORMULA (§3.2.4.2.1(b))	PUBL group (§3.2.5.5)
CITATION group (§3.2.5.1)	PUBL (§3.2.5.5(a))
CITATION (§3.2.5.1(a))	PUBL_AUTHOR (§3.2.5.5(b))
CITATION_AUTHOR (§3.2.5.1(b))	PUBL_BODY (§3.2.5.5(c))
CITATION_EDITOR (§3.2.5.1(c))	PUBL_MANUSCRIPT_INCL
COMPUTING group (§3.2.5.2)	(§3.2.5.5(d))
COMPUTING (§3.2.5.2)	REFINE group (§3.2.3.1)
DATABASE group (§3.2.5.3)	REFINE (§3.2.3.1(a))
DATABASE (§3.2.5.3)	REFINE_LS_CLASS (§3.2.3.1(b))
DIFFRN group (§3.2.2.2)	REFLN group (§3.2.3.2)
DIFFRN (§3.2.2.2.1)	REFLN (§3.2.3.2.1)
DIFFRN_ATTENUATOR (§3.2.2.2.2(a))	REFLNS (§3.2.3.2.2(a))
DIFFRN_DETECTOR (§3.2.2.2.4)	REFLNS_CLASS (§3.2.3.2.2(b))
DIFFRN_MEASUREMENT	REFLNS_SCALE (§3.2.3.2.2(c))
(§3.2.2.2.3(a))	REFLNS_SHELL (§3.2.3.2.2(d))
DIFFRN_ORIENT_MATRIX	SYMMETRY group (§3.2.4.4)
(§3.2.2.2.3(b))	SPACE_GROUP (§3.2.4.4.2(a))
DIFFRN_ORIENT_REFLN (§3.2.2.2.3(c))	SPACE_GROUP_SYMOP (§3.2.4.4.2(b))
DIFFRN_RADIATION (§3.2.2.2.2(b))	SYMMETRY (§3.2.4.4.1(a))
DIFFRN_RADIATION_WAVELENGTH	SYMMETRY_EQUIV (§3.2.4.4.1(b))
(§3.2.2.2.2(c))	VALENCE group (§3.2.4.5)
DIFFRN_REFLN (§3.2.2.2.5(a))	VALENCE_PARAM (§3.2.4.5(a))
DIFFRN_REFLNS (§3.2.2.2.5(b))	VALENCE_REF (§3.2.4.5(b))
DIFFRN_REFLNS_CLASS
(§3.2.2.2.5(c))

References

International Tables for Crystallography (2006). Vol. G. ch. 3.2, p. 116
https://doi.org/10.1107/97809553602060000734