Crystal structure refinement withSHELXL
Top Cited Papers
Open Access
- 1 January 2015
- journal article
- research article
- Published by International Union of Crystallography (IUCr) in Acta Crystallographica Section C Structural Chemistry
- Vol. 71 (1) , 3-8
- https://doi.org/10.1107/s2053229614024218
Abstract
The improvements in the crystal structure refinement programSHELXLhave 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 andSHELXLinstructions is needed for a complete structure archive; the programSHREDCIFcan be used to extract the .hkl and .ins files required for further refinement withSHELXL. Recent developments inSHELXLfacilitate 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.SHELXLis available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.Keywords
This publication has 24 references indexed in Scilit:
- Hirshfeld atom refinementIUCrJ, 2014
- A crystallographic perspective on sharing data and knowledgeJournal of Computer-Aided Molecular Design, 2014
- The use of Mo Kα radiation in the assignment of the absolute configuration of light-atom molecules; the importance of high-resolution dataActa crystallographica Section B, Structural science, crystal engineering and materials, 2014
- Refinement of macromolecular structures against neutron data withSHELXL2013Journal of Applied Crystallography, 2013
- Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaborationNucleic Acids Research, 2011
- The Protein Data Bank: a historical perspectiveActa Crystallographica Section A Foundations of Crystallography, 2007
- The Cambridge Structural Database: a quarter of a million crystal structures and risingActa crystallographica Section B, Structural science, crystal engineering and materials, 2002
- Computing in macromolecular crystallography using a parallel architectureJournal of Applied Crystallography, 2000
- The crystallographic information file (CIF): a new standard archive file for crystallographyActa Crystallographica Section A Foundations of Crystallography, 1991
- On enantiomorph-polarity estimationActa Crystallographica Section A Foundations of Crystallography, 1983