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Index

Modulated and composite structures dictionary (msCIF) version 1.0.1

Category ATOM_SITE_ROT_FOURIER

Name:
'_atom_site_rot_Fourier_[]'

Definition:

   Data items in the ATOM_SITE_ROT_FOURIER category record details
   about the Fourier components present in the rotational part of
   the displacive modulation of a given rigid group. The
   translational part would appear in a separate list of items
   belonging to the ATOM_SITE_DISPLACE_FOURIER category. The (in
   general complex) coefficients of each Fourier component belong
   to the category ATOM_SITE_ROT_FOURIER_PARAM and are listed
   separately.

Examples:

Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. 
 
     loop_
         _atom_site_rot_Fourier_id
         _atom_site_rot_Fourier_atom_site_label
         _atom_site_rot_Fourier_axis
         _atom_site_rot_Fourier_wave_vector_seq_id
              SeO4_x_1     SeO4    x       1
              SeO4_y_1     SeO4    y       1


Example 2 - extracted from Baudour & Sanquer [Acta Cryst. (1983), B39, 75-84]. Note the entry from the ATOM_SITES_ROT_FOURIER category to describe collective information relating to all the atom sites. 
 
     _atom_sites_rot_Fourier_axes_description
     ;   a1 and a2 are respectively the long molecular axis
         and the axis normal to the mean molecular plane.
     ;
     loop_
         _atom_site_rot_Fourier_id
         _atom_site_rot_Fourier_atom_site_label
         _atom_site_rot_Fourier_axis
         _atom_site_rot_Fourier_wave_vector_seq_id
              Ph1_a1_1  Phenyl1   a1    1
              Ph2_a1_1  Phenyl2   a1    1
              Bph_a2_1  Biphenyl  a2    1


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.