International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon
[International Tables Vol. G] contents
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CIF dictionaries

Describes CIF, the data exchange standard of crystallography. Provides: information for scientists who wish to record or use the results of a single-crystal or powder diffraction experiment; the data ontology necessary for designing interoperable computer applications; accompanying software including machine-readable CIF dictionaries, libraries and utility programs.

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.

Index

Core dictionary (coreCIF) version 2.4.3

_atom_site_refinement_flags

Name:
'_atom_site_refinement_flags'

This definition has been superseded and is retained here only for archival purposes. Use instead '_atom_site_refinement_flags_posn' '_atom_site_refinement_flags_adp' '_atom_site_refinement_flags_occupancy'

Definition:

   A concatenated series of single-letter codes which indicate the
   refinement restraints or constraints applied to this site.  This
   item should not be used.  It has been replaced by
   _atom_site_refinement_flags_posn, *_adp and *_occupancy. It is
   retained in this dictionary only to provide compatibility with
   legacy CIFs.

Appears in list containing _atom_site_label

Related items :
The data value must be one of the following:


. 		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

Type: char

Category: atom_site