Acta Crystallographica Section C Structural Chemistry· 2014Q3
Crystal structure refinement with<i>SHELXL</i>
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- Q3SCImago
- 2014year
Short summary
The crystal structure refinement program SHELXL has been significantly updated to integrate seamlessly with the CIF format, simplifying data archiving and enabling refinement against neutron diffraction data, improved H atom treatment, and handling of twinned/disordered structures.
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Key points
- SHELXL now uses a single CIF file for complete structure archiving, embedding reflection data and instructions.
- Program improvements include refinement against neutron diffraction data and enhanced treatment of H atoms.
- SHELXL can now determine absolute structure and refine twinned and disordered structures.
- The program is available free to academics for Windows, Linux, and Mac OS X, and is optimized for multi-core processors.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. Acta Crystallographica Section C Structural Chemistry, 2014 · DOI ↗
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Field: Materials Chemistry
Materials ChemistryMaterials Science