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.


  • 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
Jul 182018
Crystals v6999

The CRYSTALS v6999 installer for Windows 7/10 is now available.

Please report problems. The version number (6999) refers to a specific snapshot of the source code enabling us to better identify and fix bugs.

Key changes between 14.6720 and 14.6999
Added some trial shortcut keys to the menus. Ctrl-O: open file dialog, Ctrl-R: setup … Read the rest

Nov 132017
Crystals v6720

The CRYSTALS v6720 installer is now available.

This update uses a new 64-bit Fortran compiler, fixes a number of bugs and eliminates a few mysterious crashes. Please report problems. The version number now refers to a specific snapshot of the source code enabling us to better identify and fix bugs.

Key changes between v14.6237 Read the rest

Nov 232016
CRYSTALS simple structure analysis demonstrationThe short video below runs through one of the demo structures that is included with the CRYSTALS structure analysis package from data import to production of CIF files. It is a quick introduction to the features available and does not go into great detail. If you're looking for a quick overview of a structure analysis, then start here. Read more...
Oct 102012
Mr. William M. Brennan (2012-2013)

Will is working with Nick Rees, looking into the host/guest complexes of deoxycholic acid. Using variable temperature single crystal diffraction, along with Solid State NMR and Differential Scanning Calorimetry the project is particularly focused on phase changes within the crystal as a function of temperature. When not in the lab he enjoys long lunches, … Read the rest

Jan 062012

The CRYSTALS v14.40b installer is now available to download for the Windows platfom.

[Update: 14.40b fixes failure when importing reflections from Agilent cif_od files]

Selected highlights include:

  • New data import tools for most diffractometer types.
  • Asymmetric distance, Uij and adp vibration restraints.
  • Automatic lookup of neutron scattering factors.
  • Calculation of s.u’s on torsion angles in
Read the rest