Small molecule crystallography past, present, and future: a career long review of chemical crystallography

Fanwick, Phillip E.

doi:10.1080/0889311x.2016.1199550

Cited by 4 publications

(1 citation statement)

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“…Sometimes the decisions the crystallographer makes are wrong. Some kinds of errors are quite common, as has been discussed over the years by others (Ibers, 1974;Donohue, 1974;Jones, 1984;Parkin, 1993;Marsh, 1995;Harlow, 1996;Fanwick, 2016;Schwalbe, 2018). Note that incorrect crystal structures often have good R values (least-squares residuals) and that these values are of little or no use in deciding whether a structure is correct, although they may help to decide which of two possible structural models is 'more correct.…”

Section: Introductionmentioning

confidence: 97%

Pathological crystal structures

Raymond,

Girolami

2023

Acta Crystallogr C

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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 the 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, wrong identification 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.

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