DSR: enhanced modelling and refinement of disordered structures with SHELXL

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. C71, 3–8.]. The new pro...

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Detalles Bibliográficos
Autores principales: Kratzert, Daniel, Holstein, Julian J., Krossing, Ingo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Computer Programs
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4453980/
https://www.ncbi.nlm.nih.gov/pubmed/26089767
http://dx.doi.org/10.1107/S1600576715005580
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author Kratzert, Daniel
Holstein, Julian J.
Krossing, Ingo
author_facet Kratzert, Daniel
Holstein, Julian J.
Krossing, Ingo
author_sort Kratzert, Daniel
collection PubMed
description 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. C71, 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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spelling pubmed-44539802015-06-18 DSR: enhanced modelling and refinement of disordered structures with SHELXL Kratzert, Daniel Holstein, Julian J. Krossing, Ingo J Appl Crystallogr Computer Programs 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. C71, 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. International Union of Crystallography 2015-04-25 /pmc/articles/PMC4453980/ /pubmed/26089767 http://dx.doi.org/10.1107/S1600576715005580 Text en © Daniel Kratzert et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Computer Programs
Kratzert, Daniel
Holstein, Julian J.
Krossing, Ingo
DSR: enhanced modelling and refinement of disordered structures with SHELXL
title DSR: enhanced modelling and refinement of disordered structures with SHELXL
title_full DSR: enhanced modelling and refinement of disordered structures with SHELXL
title_fullStr DSR: enhanced modelling and refinement of disordered structures with SHELXL
title_full_unstemmed DSR: enhanced modelling and refinement of disordered structures with SHELXL
title_short DSR: enhanced modelling and refinement of disordered structures with SHELXL
title_sort dsr: enhanced modelling and refinement of disordered structures with shelxl
topic Computer Programs
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4453980/
https://www.ncbi.nlm.nih.gov/pubmed/26089767
http://dx.doi.org/10.1107/S1600576715005580
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AT krossingingo dsrenhancedmodellingandrefinementofdisorderedstructureswithshelxl

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