Raymond Kenneth N, Girolami Gregory S
Department of Chemistry, University of California, Berkeley, California 94720, USA.
School of Chemical Sciences, University of Illinois at Urbana Champaign, Urbana, Illinois 61801, USA.
Acta Crystallogr C Struct Chem. 2023 Nov 1;79(Pt 11):445-455. doi: 10.1107/S2053229623007088. Epub 2023 Oct 24.
Recent decades have seen enormous changes in the technology of crystal structure analysis, but the interpretation of these data still depends on human judgment, and errors are far from uncommon. Although analysing the crystallographic results with available software tools can catch many types of errors, others can be detected only by combining knowledge of both crystallography and chemistry. We discuss several such examples from the published literature, and for each of them we identify what lessons they teach us. The examples are categorized by the type of error: correct crystallography but incorrect chemistry, mis-assignment of atoms, high-symmetry superstructures with included guest molecules, incorrect choice of space group, incorrect choice of unit-cell size, and unresolved problems. These examples are intended to counteract the aura of infallibility that crystal structures sometimes assume and to alert the reader to features to look for in detecting pathological structures.
近几十年来，晶体结构分析技术发生了巨大变化，但这些数据的解释仍依赖于人为判断，错误并不罕见。虽然使用现有软件工具分析晶体学结果可以发现许多类型的错误，但其他一些错误只有通过结合晶体学和化学知识才能检测出来。我们从已发表的文献中讨论了几个这样的例子，并针对每个例子确定它们给我们的启示。这些例子按错误类型分类：晶体学正确但化学错误、原子误指、包含客体分子的高对称超结构、空间群选择错误、晶胞尺寸选择错误以及未解决的问题。这些例子旨在消除晶体结构有时所具有的绝对正确的光环，并提醒读者在检测病态结构时要留意的特征。
