Crystal structure refinement with SHELXL
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TLDR
New features added to the refinement program SHELXL since 2008 are described and explained.Abstract:
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.read more
Citations
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SHELXT - Integrated space-group and crystal- structure determination
TL;DR: This work automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present.
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The Cambridge Structural Database
TL;DR: The creation, maintenance, information content and availability of the Cambridge Structural Database (CSD), the world’s repository of small molecule crystal structures, are described.
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PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors
TL;DR: The SQUEEZE method is documents as an alternative means of addressing the solvent disorder issue and conveniently interfaces with the 2014 version of the least-squares refinement program SHELXL, and many twinned structures containing disordered solvents are now also treatable by SQUEEze.
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TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++
TL;DR: TOPAS and its academic variant TOPAS-Academic are nonlinear least-squares optimization programs written in the C++ programming language and their functionality and architecture are described.
References
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On the temperature dependence of H-Uiso in the riding hydrogen model
Jens Lübben,Christian Volkmann,Simon Grabowsky,Alison J. Edwards,Wolfgang Morgenroth,Francesca P. A. Fabbiani,George M. Sheldrick,Birger Dittrich +7 more
TL;DR: The temperature dependence of hydrogen U iso and parent U eq in the riding hydrogen model is investigated by neutron diffraction, aspherical-atom refinements and QM/MM and MO/MO cluster calculations.
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The use of Mo Kα radiation in the assignment of the absolute configuration of light-atom molecules; the importance of high-resolution data.
TL;DR: The Hooft and Parsons methodologies have been applied to 44 data sets obtained from single crystals containing light-atom molecules of known chirality using Mo Kα radiation, with the inclusion of high-resolution diffraction data being particularly important.
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A crystallographic perspective on sharing data and knowledge
Ian J. Bruno,Colin R. Groom +1 more
TL;DR: The crystallographic community is in many ways an exemplar of the benefits and practices of sharing data, but the opportunities afforded by technological changes and changing attitudes to sharing data make it an opportune moment to review current practices.
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Computing in macromolecular crystallography using a parallel architecture
TL;DR: This paper outlines the use of the OpenMP programming interface and reports its successful application for parallelization of ESSENS and SHELXL and can significantly reduce the time required for progressing from a data set to a refined model.