Dr Pavlo Solntsev from the Department of Chemistry, University of Minnesota, USA, has written a detailed manual demonstrating the principles of modelling disorder in CRYSTALS. It is available here. Below are two videos which accompany the material in the manual. Pavlo can be contacted at pavlo.solntsev at gmail.com.
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
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
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
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]
- Added bond colouring to indicate either element type, or disordered part
- Improved robustness of weighting scheme 17 (Shelx weights)
- Output observation weights in
CRYSTALS v14.21 installer is available to download for the Windows platfom.
- 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
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
J. Appl. Cryst. (2010), 43, 1100-1107. [ 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