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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