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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Core dictionary version 3.3.0
_atom_site.calc_flag
Name:_atom_site.calc_flag
Alias:
_atom_site_calc_flag
Definition:
A standard code to signal if the site coordinates have been
determined from the intensities or calculated from the geometry
of surrounding sites, or have been assigned dummy coordinates.
Type: Text
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. |
Category:
atom_site
