Crystallographic Information Framework

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Index

Core dictionary (coreCIF) version 2.4.5

_atom_site_calc_flag

Name:
'_atom_site_calc_flag'

Definition:

   A standard code to signal whether the site coordinates have been
   determined from the intensities or calculated from the geometry
   of surrounding sites, or have been assigned dummy coordinates.
   The abbreviation 'c' may be used in place of 'calc'.

Appears in list containing _atom_site_label
The data value must be one of the following:


d 		determined from diffraction measurements

calc 		calculated from molecular geometry

c 		abbreviation for "calc"

dum 		dummy site with meaningless coordinates

Enumeration default: d

Type: char

Category: atom_site


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

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