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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