What is CRYSTALS?
The CRYSTALS system consists of CRYSTALS and CAMERON and specially recompiled versions of SIR92 and SHELXS. SIR and SHELXS provide the direct methods. CRYSTALS and CAMERON provide everything else including: – absorption corrections – data reduction – powerful atomic and structural parameter editor – hydrogen atom placement – graphical model of the structure – sophisticated refinement with constraints and restraints – various weighting schemes for Fobs – analysis of residuals – Fourier maps and contour plots – publication tables and cifs – colour thermal ellipsoid plots The user interface is either by a command line, or via an interactive dialogue. The dialogue is held in external ASCII scripts so that it can be modified to suit local crystallographic preferences, or used as a teaching aid. Several conversion utitlities are also provided: – SXtoCRY converts SHELX.INS or .RES files to CRYSTALS format input files. – RC93 prepares data for CRYSTALS from a CAD4 diffractometer. – DIPIN prepa
