Chemical Crystallography Oxford: Crystals

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December 09 >> CRYSTALS Version 14.03 is available as a beta-test.
This version has involved a major tidy-out of the SCRIPTS. There are 476 of them, plus associated data files, so that there is a real chance that something has been broken. If a required script has been inadvertently removed, you should get a plain-language message asking you to contact Oxford.
The changes made by Richard Cooper to the GUI drivers seem to be working well, giving very good performance with modern graphics cards.
Input of reflection data from various sources in now handled uniformly. cif import of basic data (.cif) and reflection data (.fcf) has been improved. Restrained refined optimisation of Hydrogen atoms is now standard in model building, and can be invoked at any time. Riding refinement remains standard for the final stages to satisfy IUCr observation:parameter ratios.
Oxford University has agreed that sources and exectutables of CRYSTALS can be made Open Source once appropriate copyright messages have been included in all the files. This applies to both educational and commercial uses.

The main work on CRYSTALS now involves making the SCRIPTS more resistant to errors, to giving better warning and diagnostics and to improving the documentation.
Amber Thompson (who was a SHELXL user until 2 years ago) has produced a new Beginners Guide, and has made many suggestions for improvements to SCRIPTS and output provided for users.
Users interested in refinement strategies might care to read D. Watkin, Structure refinement: some background theory and practical strategies, Journal of Applied Crystallography, 2008, 41, 491.
Users interested in the Flack and Hooft parameters may care to read A. L. Thompson and D. J. Watkin, Tetrahedron: Asymmetry 20 (2009) 712-717

21 July 08 >> CRYSTALS Version 12.86c is available as a beta-test

The problems with running CRYSTALS under Vista seem to have been reduced using updates provided by Richard Cooper and Olex Dolomanov.
If you continue to have problems, please let us know. Switching from Aero to Classic may provide a temporary workaround.
One Thinkpad, in Aero mode, in Australia, reports that the cursor is off-set slightly when pointing into the graphics window.
It also seems that there are (independant) problems with ATI Radeon model B276 graphics cards under XP. The latest drivers may fix this. If not, try the nVidia GeForce 7300GS. It seems that the fix is actually due to swapping to nVidia's driver software, so any model nVidia card should run fine.
Go here
and here for more info.
Yet more updates from Arie van der Lee and Lukas Palatinus for superflip in order to try to ensure that superflip selects standard spage group settings.

1 Jan 08 >> CRYSTALS Version 12.85i is available as a beta-test
Changes are mostly cosmetic or to improve useability, mostly in response to user-requests or proposals. Michael Katz (sfu) enquired about hklf5 files, so that we have now included an update of Simon Parsons hklf5 reader to the X-ray data script. SHELXS Pattersons and SIR2002 (and SIR2004) can be run from the Solve script, together with the December release of Superflip and EDMA. Output from SHELXS and Superflip can be piped into SIR for structure development and atom typing. Ton Spek kindly gave us the source code for his implementation of the Hooft-Straver-Spek algorithm for helping to determine absolute configuration. List of fixes.

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