TY - JOUR
T1 - Structure-factor statistics and crystal symmetry
AU - Shmueli, U.
PY - 2012/6
Y1 - 2012/6
N2 - This article briefly summarizes the ideal structure-factor statistics, which are usually the only ones that are applied at the stage of resolution of space-group ambiguities, and points out their disadvantages. Next, the non-ideal structure-factor statistics, i.e. those taking any atomic composition into account, are summarized and applied to several examples, based on real intensity data. The superiority of the non-ideal statistics, when applied to the problematic space group , is obvious. It is also shown that statistics for some orthorhombic space groups are rather insensitive to atomic heterogeneity. A table of coefficients is presented from which non-ideal statistics can be computed for all the space groups of the triclinic, monoclinic and orthorhombic systems.
AB - This article briefly summarizes the ideal structure-factor statistics, which are usually the only ones that are applied at the stage of resolution of space-group ambiguities, and points out their disadvantages. Next, the non-ideal structure-factor statistics, i.e. those taking any atomic composition into account, are summarized and applied to several examples, based on real intensity data. The superiority of the non-ideal statistics, when applied to the problematic space group , is obvious. It is also shown that statistics for some orthorhombic space groups are rather insensitive to atomic heterogeneity. A table of coefficients is presented from which non-ideal statistics can be computed for all the space groups of the triclinic, monoclinic and orthorhombic systems.
KW - crystal symmetry
KW - non-ideal statistics
KW - space-group ambiguities
KW - structure-factor statistics
UR - http://www.scopus.com/inward/record.url?scp=84861493754&partnerID=8YFLogxK
U2 - 10.1107/S0021889812009247
DO - 10.1107/S0021889812009247
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AN - SCOPUS:84861493754
SN - 0021-8898
VL - 45
SP - 389
EP - 392
JO - Journal of Applied Crystallography
JF - Journal of Applied Crystallography
IS - 3
ER -