ArticleActa crystallographica. Section C, Structural chemistry2023
Pathological crystal structures.
Article in Acta crystallographica. Section C, Structural chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
6 citing papers in PubMed.
- Article
- Practical aspects of teaching a graduate-level small-mol-ecule chemical crystallography course.Acta crystallographica. Section E, Crystallographic communications · 2026Article
- A survey of crystallographic quality metrics from CIFs in the Cambridge Structural Database.IUCrJ · 2025Article
- SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2.Structural dynamics (Melville, N.Y.) · 2025Article
- On the deprotonation of chlorothiazide.Acta crystallographica. Section C, Structural chemistry · 2025Article
- Exploring the Use of Pseudosymmetry in the Design of Higher-Symmetry Crystals of Racemic Compounds.Crystal growth & design · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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.
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Registered trials
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