title: DSR: enhanced modelling and refinement of disordered structures withSHELXL.
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 inSHELXL[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.
authors.affiliation: Institute for Inorganic and Analytical Chemistry, Albert-Ludwigs-Universität Freiburg, Albertstrasse 21, Freiburg 79104, Germany.
authors.forename: Daniel
authors.initials: D
authors.lastname: Kratzert
authors.affiliation: GZG, Abteilung Kristallographie, Georg-August-Universität Göttingen, Goldschmidtstrasse 1, Göttingen 37077, Germany ; Global Phasing Ltd, Sheraton House, Castle Park, Cambridge CB3 0AX, England.
authors.forename: Julian J
authors.initials: JJ
authors.lastname: Holstein
authors.affiliation: Institute for Inorganic and Analytical Chemistry, Albert-Ludwigs-Universität Freiburg, Albertstrasse 21, Freiburg 79104, Germany.
authors.forename: Ingo
authors.initials: I
authors.lastname: Krossing
keywords: SHELXL; X-ray structure; disorder; molecular fragments; refinement