説明
<jats:p>The improvements in the crystal structure refinement program<jats:italic>SHELXL</jats:italic>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<jats:italic>SHELXL</jats:italic>instructions is needed for a complete structure archive; the program<jats:italic>SHREDCIF</jats:italic>can be used to extract the .hkl and .ins files required for further refinement with<jats:italic>SHELXL</jats:italic>. Recent developments in<jats:italic>SHELXL</jats:italic>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.<jats:italic>SHELXL</jats:italic>is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.</jats:p>
収録刊行物
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- Acta Crystallographica Section C Structural Chemistry
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Acta Crystallographica Section C Structural Chemistry 71 (1), 3-8, 2015-01-01
International Union of Crystallography (IUCr)