Acta Crystallographica Section A

Foundations of Crystallography

Volume 39, Part 6 (November 1983)


research papers



Acta Cryst. (1983). A39, 876-881    [ doi:10.1107/S0108767383001762 ]

On enantiomorph-polarity estimation

H. D. Flack

Abstract: The behaviour of Rogers's [eta] parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compounds. An alternative parameter x, based on incoherent scattering from twin components related by a centre of symmetry, is also considered. It is found that both parameters are very well adapted to implementation in a least-squares program and converge well. The [eta] parameter can give false and over-precise indications of chirality-polarity for structures which are nearly centrosymmetric, whereas the x parameter does not have this fault and converges more rapidly than [eta].

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