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Title: Crystal structure refinement with SHELXL

New features added to the refinement program SHELXL since 2008 are described and explained. The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as ‘a CIF’) containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.
Authors:
 [1]
  1. Department of Structural Chemistry, Georg-August Universität Göttingen, Tammannstraße 4, Göttingen 37077 (Germany)
Publication Date:
OSTI Identifier:
22351163
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta crystallographica. Section C, Structural chemistry (Online); Journal Volume: 71; Journal Issue: Pt 1; Other Information: PMCID: PMC4294323; PMID: 25567568; PUBLISHER-ID: fa3356; OAI: oai:pubmedcentral.nih.gov:4294323; Copyright (c) G. M. Sheldrick 2015; 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.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United Kingdom
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; AUGMENTATION; CRYSTAL STRUCTURE; NEUTRON DIFFRACTION; REFLECTION; STRUCTURE FACTORS