Crystallographic Information Framework

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Index

Modulated and composite structures dictionary (msCIF) version 1.0.1

_refine_ls_mod_hydrogen_treatment

Name:
'_refine_ls_mod_hydrogen_treatment'

Definition:

   Treatment of hydrogen-atom modulation parameters in the
   refinement.


The data value must be one of the following:


refA 		refined H-atom displacive modulation parameters only

refxyzA 		refined H-atom coordinates and displacive modulation parameters only

refP 		refined H-atom occupational modulation parameters only

refUP 		refined H-atom U and occupational modulation parameters only

nomod 		no modulation of H-atom parameters

Enumeration default: nomod

Type: char

Category: refine


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.