ArticleIUCrJ2021
On modelling disordered crystal structures through restraints from molecule-in-cluster computations, and distinguishing static and dynamic disorder.
Article in IUCrJ, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Article
- The disordered structure of sparsentan: energy calculations for competing chain conformations.Acta crystallographica. Section C, Structural chemistry · 2025Article
- Flexible Selenium Nanowires with Tuneable Electronic Bandgaps.Advanced materials (Deerfield Beach, Fla.) · 2025Article
- Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints.IUCrJ · 2025Article
- Solving Static and Dynamic Disorder in CuInorganic chemistry · 2025Article
- Article
- The nonexistence of a paddlewheel effect in superionic conductors.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Article
- Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound.IUCrJ · 2022Article
- Towards a better understanding and improved refinement of disordered crystal structures.IUCrJ · 2021Article
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Abstract
Distinguishing disorder into static and dynamic based on multi-temperature X-ray or neutron diffraction experiments is the current state of the art, but is only descriptive, not predictive. Here, several disordered structures are revisited from the Cambridge Crystallographic Data Center 'drug subset', the Cambridge Structural Database and own earlier work, where experimental intensities of Bragg diffraction data were available. Using the molecule-in-cluster approach, structures with distinguishable conformations were optimized separately, as extracted from available or generated disorder models of the respective disordered crystal structures. Re-combining these 'archetype structures' by restraining positional and constraining displacement parameters for conventional least-squares refinement, based on the optimized geometries, then often achieves a superior fit to the experimental diffraction data compared with relying on experimental information alone. It also simplifies and standardizes disorder refinement. Ten example structures were analysed. It is observed that energy differences between separate disorder conformations are usually within a small energy window of
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