Marsh Richard E, Kapon Moshe, Hu Shengzhi, Herbstein Frank H
The Beckman Institute, California Institute of Technology, Pasadena, CA 91125, USA.
Acta Crystallogr B. 2002 Feb;58(Pt 1):62-77. doi: 10.1107/s0108768101017128. Epub 2001 Jan 24.
Some 60 examples of crystal structures are presented which can be better described in space groups of higher symmetry than used in the original publications. These are divided into three categories: (A) incorrect Laue group (33 examples), (B) omission of a center of symmetry (22 examples), (C) omission of a center of symmetry coupled with a failure to recognize systematic absences (nine examples). Category A errors do not lead to significant errors in molecular geometry, but these do accompany the two other types of error. There are 19 of the current set of examples which have publication dates of 1996 or later. Critical scrutiny on the part of authors, editors and referees is needed to eliminate such errors in order not to impair the role of crystal structure analysis as the chemical court of last resort.
本文展示了约60个晶体结构实例，相较于原始出版物中使用的空间群，这些实例在更高对称性的空间群中能得到更好的描述。它们分为三类：(A)劳厄群错误（33个实例），(B)对称中心缺失（22个实例），(C)对称中心缺失且未能识别系统消光（9个实例）。A类错误不会导致分子几何结构出现重大误差，但后两种错误类型会伴随此类误差。当前这组实例中有19个的发表日期为1996年或更晚。作者、编辑和审稿人需要进行严格审查以消除此类错误，以免损害晶体结构分析作为化学最终裁决法庭的作用。
