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Some incorrect space groups in Inorganic Chemistry, Volume 16

Marsh, Richard E. and Schomaker, Verner (1979) Some incorrect space groups in Inorganic Chemistry, Volume 16. Inorganic Chemistry, 18 (8). pp. 2331-2336. ISSN 0020-1669. doi:10.1021/ic50198a064.

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It is the purpose of this paper to point out that seven crystal structure analyses published in Volume 16 of Inorganic Chemistry (1977) were almost certainly described in space groups of unnecessarily low symmetry. In two instances the decrease in symmetry resulted in a change of Laue symmetry (from 2/m to 1); since in such cases there is no inherent problem in refinement, the reported molecular geometries are essentially correct, and our reformulations in the higher symmetry result in only minor adjustments. In the remaining five instances, however, the decrease in symmetry involved removing a center of symmetry without changing the Laue group. In such instances, singularities or near-singularities in the least-squares matrices-sometimes noticed by the original authors-led to refinement problems and the resulting structures are in all instances unsatisfactory in some aspects. For four of these latter cases we have carried out successful least-squares refinements in the higher symmetry space groups and have arrived at structures with improved agreement indexes and no unsatisfactory features.

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Additional Information:© 1979 American Chemical Society. Received March 9, 1979.
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Caltech Division of Chemistry and Chemical Engineering5986
Issue or Number:8
Record Number:CaltechAUTHORS:20161025-161024778
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Official Citation:Some incorrect space groups in Inorganic Chemistry, Volume 16 Richard E. Marsh and Verner Schomaker Inorganic Chemistry 1979 18 (8), 2331-2336 DOI: 10.1021/ic50198a064
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:71478
Deposited By: George Porter
Deposited On:26 Oct 2016 15:52
Last Modified:11 Nov 2021 04:45

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