Crystal structure refinement withSHELXL

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.