A survey of crystal structures published in the Journal of the American Chemical Society

Abstract

In order to address the question as to whether the frequency of space-group errors recently reported in Inorganica Chimica Acta (ICA) is similar to the frequency in a high-impact journal such as the Journal of the American Chemical Society (JACS), we have carried out a survey of crystal structures reported in JACS. This survey, which covered JACS from its first publication of a detailed crystal structure in 1940 through the August 2006 issues, has uncovered 188 cases in which structures were described in space groups of inappropriately low symmetry; 135 of these cases have not previously been noted. A feature of many of these structures is that, in the original space groups, bond lengths and angles are severely distorted; after revision of the space groups, the molecular geometries become normal. It is encouraging to report that the frequency of these occurrences, after peaking in the early 2000s, seems to be rapidly declining as a result of checking programs that are now required by JACS. However, the percentage prior to 2005 are approximately the same as those reported (up to that time) in ICA.

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