Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published November 1981 | Published
Journal Article Open

The importance of weak reflections in resolving the centrosymmetric-noncentrosymmetric ambiguity: a cautionary tale

Abstract

The weak diffraction intensities are crucially important in determining whether a crystal structure has a real or only an approximate, center of symmetry; if these intensities are deleted from the data set, an intelligent conclusion may be impossible. In addition, statistical distribution tests, if based only on the stronger intensities, may be strongly biased toward a noncentrosymmetric indication. In one recently published structure determination [Cotton & Fanwick (1980), Acta Cryst. B36, 457-459] a distribution test led to the assignment of the noncentrosymmetric space group Cc to a structure which can be better described and refined in the centrosymmetric space group C2/c.

Additional Information

© 1981 International Union of Crystallography. (Received 7 July 1980; accepted 30 March 1981) Contribution No. 6225 from the Arthur Amos Noyes Laboratory of Chemical Physics. This investigation was supported in part by Public Health Service Grant No. GM 16966 from the National Institute of General Medical Sciences, National Institutes of Health. I am grateful to W. P. Schaefer, V. Schomaker and a referee for helpful suggestions.

Attached Files

Published - a20367.pdf

Files

a20367.pdf
Files (444.1 kB)
Name Size Download all
md5:1b704c3151c60849e44ab95a1fdd0b93
444.1 kB Preview Download

Additional details

Created:
August 19, 2023
Modified:
October 20, 2023