Crystallographic Information Framework

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Index

Modulated and composite structures dictionary (msCIF) version 1.0.1

Category ATOM_SITE_U_FOURIER_PARAM

Name:
'_atom_site_U_Fourier_param_[]'

Definition:

   Data items in the ATOM_SITE_U_FOURIER category record details
   about the coefficients of the Fourier series used to describe the
   modulation of the atomic thermal parameters in a modulated
   structure. The Fourier components are defined in the category
   ATOM_SITE_U_FOURIER and are listed separately.

Example:

Example 1 - extracted from Meyer, Paciorek, Schenk, Chapuis & Depmeier [Acta Cryst. (1994), B50, 333-343]. 
 
     loop_
         _atom_site_U_Fourier_param_id
         _atom_site_U_Fourier_param_modulus
         _atom_site_U_Fourier_param_phase
              Mn_U11_2  0.003(3)  0.0
              Mn_U22_2  0.0       0.0
              Mn_U33_2  0.017(2)  0.0
              Mn_U12_2  0.0       0.0
              Mn_U13_2  0.00(2)   0.5
              Mn_U23_2  0.0       0.0
              Cl1_U11_2 0.003(3)  0.5
              Cl1_U22_2 0.005(3)  0.0
              Cl1_U33_2 0.020(3)  0.0
              Cl1_U12_2 0.008(3)  0.0
              Cl1_U13_2 0.02(2)   0.75
              Cl1_U23_2 0.03(3)   0.25

     # - - - - data truncated for brevity - - - -


Type: null

Category: category_overview


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.