Crystals Software Project

CRYSTALS is a package for single crystal X-ray structure refinement and analysis. It also provides links to other widely used packages, including SUPERFLIP (Lucas Palatinus’s structure solution by charge flipping), MCE (a Fourier map and voids viewer by Rohlicek & Husak) both of which are distributed with CRYSTALS. There are links to PLATON for structure validation and for SQUEEZing disordered regions.

Features:

• built-in guidance and validation using ‘The GUIDE’.
• import and data reduction from many sources: SHELX/XPrep/WinGX format .ins/.hkl files, CAD4 .dat files, KappaCCD import.cif.
• automatic hydrogen atom placement using combined geometric/difference Fourier placement.
• interactive graphical model of the structure
• sophisticated refinement with constraints and restraints
• various reflection weighting schemes
• graphical analysis of data, results and residuals
• refinement of twinned data and discovery of unnoticed twin-laws using the ROTAX procedure
• fourier maps and contour plots. Output to contour, MCE3D, MapView and ASCII formats.
• Acta Cryst friendly CIFS and publication tables
• colour thermal ellipsoid plots in Cameron. Output in WMF, postscript, encapsulated postscript, CHIME formats or print directly to a Windows printer.
• powerful atomic and structural parameter editor