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
Descripción
Sumario: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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