Structure-factor calculation with anisotropic thermal parameters

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DOIResolve DOI: http://doi.org/10.1107/S0365110X6000131X
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TypeArticle
Journal titleActa Crystallographica
ISSN0365-110X
Volume13
Issue7
Pages532534; # of pages: 3
AbstractAn atom having anisotropic thermal motion may be represented in the structure-factor calculation by two or four isotropic fractional atoms, placed symmetrically about the atom centre and at small distances from it. By this procedure it is possible to calculate the contributions of anisotropically vibrating atoms to the structure factors in the same way as for isotropic atoms without the necessity of introducing new constants for a fictitious distorted lattice. The justification and accuracy of this approximation in the range of observed intensities are discussed, and an estimate is given for the separation between these isotropic fractional atoms. The agreement between this method and the correct representation of the anisotropic thermal motion for practical cases is shown to be extremely high.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada
Peer reviewedYes
NRC number5620
NPARC number21274956
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Record identifierb0bbdfbe-13fd-40b2-a12d-4e68ee7595ac
Record created2015-05-04
Record modified2016-05-09
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