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Published April 1986 | Published
Journal Article Open

Centrosymmetric or noncentrosymmetric?


In cases where diffraction data do not provide a clear choice between a centrosymmetric and a noncentrosymmetric space group, it is better to opt for the centrosymmetric description even though disorder may result. The disorder model implies that the crystal is a composite of two or more molecular structures that cannot be distinguished from one another. On the other hand, attempts to refine a single, ordered model in the noncentrosymmetric space group (which should lead to poor convergence because of near singularities) may lead to the erroneous conclusion that a unique structure has been found. Three examples of this latter situation are given.

Additional Information

© 1986 International Union of Crystallography. (Received 24 June 1985; accepted 13 August 1985) I am grateful to K. Slagle for much assistance in the data processing, to V. Schomaker for many helpfully critical comments, and to the National Institutes of Health for financial support (Grant No. GM 16966).

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