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
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
 
CRYSTALS v14.40

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
Sep 132011
 
CRYSTALS Enhancements:  Absolute Structure Determination (A. L. Thompson and D. J. Watkin)

J. Appl. Cryst.  (2011), 44, 1017-1022.    [ doi:10.1107/S0021889811034066 ]

A summary of the features for investigating absolute structure available in the crystallographic refinement program CRYSTALS is presented, together with the results of analyses of 150 light-atom structures collected with molybdenum radiation carried out with these tools. The results confirm that the Flack and Hooft … Read the rest

May 122011
 
CRYSTALS v14.23

CRYSTALS v14.23c installer is available to download for the Windows platfom.

[Update – patched version 1423c released 27 May, fixes format problem with tiny weights in FCF, CIF input bug]

Selected highlights:

  • Added bond colouring to indicate either element type, or disordered part
  • Improved robustness of weighting scheme 17 (Shelx weights)
  • Output observation weights in
Read the rest