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DSR: enhanced modelling and refinement of disordered structures with SHELXL

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Kratzert, Daniel, Holstein, Julian J., Krossing, Ingo·2015·Journal of Applied Crystallography

Abstract

One of the remaining challenges in single-crystal structure refinement is the proper description of disorder in crystal structures. This paper describes a computer program that performs semi-automatic modelling of disordered moieties in SHELXL [Sheldrick (2015). Acta Cryst. C 71, 3–8.]. The new program contains a database that includes molecular fragments and their corresponding stereochemical restraints, and a placement procedure to place these fragments on the desired position in the unit cell. The program is also suitable for speeding up model building of well ordered crystal structures.

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Metadata

Authors
Kratzert, D., Holstein, J. J., & Krossing, I.
Venue
Journal of Applied Crystallography
Published
2015-04-25
Volume
48
Issue
3
Pages
933-938
ISSN
  • 0021-8898 (ISSN-L)
  • 1600-5767
OpenAlex
W2126998786
Cited by
232
References
2
FWCI
4.36
Type
journal article
Language
en
Open access
hybrid

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CoChat. (2026). Citation check: DSR: enhanced modelling and refinement of disordered structures with SHELXL. https://app.cochat.ai/papers/10.1107/s1600576715005580
The paper
Kratzert, D., Holstein, J. J., & Krossing, I. (2015). DSR: enhanced modelling and refinement of disordered structures with SHELXL. Journal of Applied Crystallography. https://doi.org/10.1107/s1600576715005580

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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