DSR: enhanced modelling and refinement of disordered structures with SHELXL
Journal: Journal of Applied Crystallography, 201548, 3: 933 - 938
DOI: https://doi.org/10.1107/S1600576715005580
Persistent URL: http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/6687
Persistent URL: http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/6687
Kratzert, Daniel; Holstein, Julian J.; Krossing, Ingo, 2015: DSR: enhanced modelling and refinement of disordered structures with SHELXL. In: Journal of Applied Crystallography, Band 48, 3: 933 - 938, DOI: 10.1107/S1600576715005580.
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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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