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Core CIF Dictionary version 2.3




Category: category_overview

Data type: null


         section   1         Introduction                                cif
    ; X-ray diffraction from a crystalline material provides
      information on the thermally and spatially averaged
      electron density in the crystal...
         section   2         Theory                                      tex
    ; In the rigid-atom approximation, the dynamic electron
      density of an atom is described by the convolution
      product of the static atomic density and a probability
      density function,
            $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r).  \eqno(1) $

Example 1 - based on a paper by R. Restori & D. Schwarzenbach (1996), Acta Cryst. A52, 369-378.

         section        3
    ; The two-channel method for retrieval of the deformation
      electron density
         subsection     3.1    'The two-channel entropy S[\D\r(r)]'
    ; As the wide dynamic range involved in the total electron density...
         subsection     3.2
    'Uniform vs informative prior model densities'        .
         subsubsection  3.2.1  'Use of uniform models'
    ; Straightforward algebra leads to expressions analogous to...

Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens (1996), Acta Cryst. A52, 397-407.


   Data items in the PUBL_BODY category permit labelling of
   different text sections within the body of a submitted paper.
   Note that these should not be used in a paper which has
   a standard format with sections tagged by specific data names
   (such as in Acta Crystallographica Section C). Typically,
   each journal will supply a list of the specific items it
   requires in its Notes for Authors.

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