Index

Modulated structures dictionary (msCIF) version 3.2.1

Category ATOM_SITES_ORTHO

Parent category:
MS_GROUP

Definition:

   
 
      Data items in the ATOM_SITES_ORTHO category record
      details about the orthogonalized functions defined to solve 
      correlation problems during the refinement of the modulation 
      parameters when the atomic domain of a given atom is restricted 
      by a Crenel function (see Petricek et al., 2016). 
      The functions are constructed selecting Fourier harmonics 
      until a desired degree of orthogonality and completeness is 
      reached (see_atom_site_occ_special_func.crenel_ortho_eps).

      References: Petricek, V., Van Der Lee & Evain, M. (1995).
              Acta Cryst. A51, 529-535. DOI 10.1107/S0108767395000365
              On the Use of Crenel Functions for Occupationally Modulated  
              Structures 

              Petricek, V., Eigner, V., Dusek, M. & Cejchan, A. (2016). Z. 
              Kristallogr. 231(5), 301-312. DOI 10.1515/zkri-2015-1913 
              Discontinuous modulation functions and their application for 
              analysis of modulated structures with the computing system JANA2006

Category is of type Loop