Resources

The software available includes:

  • Rigaku-Oxford Diffraction CrysAlisPro fully integrated diffractometer software system for data collection, frame integration, twin handling, absorption corrections, frame scaling and data reduction.
  • Rigaku-Oxford Diffraction AutoChem software for automated structure solution and refinement in chemical crystallography.
  • Nonius KappaCCD Collect diffractometer data collection software system, including HKL-2000 (Denzo-SMN) and EvalCCD for frame integration, scaling and data reduction.
  • The Olex2 software package for the determination, visualisation and analysis of molecular crystal structures.
  • The WinGX software package for controlling structure solution and refinement, molecular graphics and preparation of reports and tables.
  • teXsan 1.10 (Unix version) from Molecular Structure Corporation. An old version of a complete package for data reduction, structure solution and refinement, molecular graphics and preparation of reports and tables. Still useful for the initial stages of structure solution and model building, and for preparing molecular illustrations.
  • SHELXL for structure refinement.
  • CRYSTALS for structure refinement.
  • An extensive range of structure solution programs, including SHELXS, SHELXT, DIRDIF, SIR, Superflip, SnB.
  • PLATON for comprehensive analysis, validation and visualisation of the structural results.
  • ORTEP, PLATON/PLUTON, Mercury, Diamond and CrystalMaker for molecular graphics.

Crystallography and other databases that are accessible:

Crystallography and other journals: