The CRYSTALS v14.43 installer is now available to download for the Windows platfom.
[Update: 14.43 is a bug fix release]… Read the rest
May 312012
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
Sep 132011
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 v14.23c 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
Apr 212011
CRYSTALS v14.21 installer is available to download for the Windows platfom.
Selected highlights:
- Constraints (List 12), restraints (List 16) and manually omitted reflections (List 28) are appended to the CIF for easy reference.
- Punch for list 1 is now possible.
- Included slant 2Fo-Fc maps on the menu.
- Fixed 2 bugs in #Perhydro: phenyl rings now
Jul 312010
CRYSTALS v14.11 is available as a beta-test.
Many small changes in Regularise Replace thanks to a CRYSTALS workshop in Toulouse organised by Carine Duhayon and Laure Vendier.
Cif generator now properly includes esds on refined hydrogen bonds, has incrreased figure-fields for cell parameters, and appends constraint and restraint information as _iucr_ data items at end … Read the rest
Jun 292010
J. Appl. Cryst. (2010), 43, 1100-1107. Â Â [ doi:10.1107/S0021889810025598 ]
Because they scatter X-rays weakly, H atoms are often abused or neglected during structure refinement. The reasons why the H atoms should be included in the refinement and some of the consequences of mistreatment are discussed along with selected real examples demonstrating some of the … Read the rest
Jun 162009
Crystals version 12.87d is available for download. (June 2009).… Read the rest