Exact random-walk models in crystallographic statistics. IV. P.d.f.'s of [E] allowing for atoms in special positions.
The effect of scatterers, located in variable special positions, on the probability density function of the magnitude of the normalized structure factor has been investigated. Exact characteristic functions have been obtained for all the statistically different variable special positions in triclinic, monoclinic and ortho-rhombic space groups except in Fdd2 and in the space groups based on the point group 222, and the probability density functions have been evaluated from their Fourier or Fourier-Bessel series expansions. It is seen that the effect of heavy scatterers, located in the special positions investigated, is very marked and should be accounted for in cases of space-group ambiguities.
Shmueli
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U
School of Chemistry, Tel Aviv University, Israel.
Weiss
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GH
D003461:Crystallography; D008968:Molecular Conformation