Article: On modelling disordered crystal structures through restraints from molecule-in-cluster computations, and distinguishing static and dynamic disorder.
2021 Volume 8, Issue Pt 2, Page(s) 305–318
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 ... ...
| 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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| Language | English |
| Publishing date | 2021-02-18 |
| Publishing country | England |
| Document type | Journal Article |
| ZDB-ID | 2754953-7 |
| ISSN | 2052-2525 |
| ISSN | 2052-2525 |
| DOI | 10.1107/S2052252521000531 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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