chem cryst
CRYSTALS Software
University of Oxford

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.

June 09 >> CRYSTALS Version 12.87d
Amber Thompson has written a brief Guide to help new users migrate from SHELX to CRYSTALS. This can be found on the HELP menu.

Bob Carruthers worked with John Rollett and Keith Prout to produce the core data management and crystallographic subroutines upon which CRYSTALS is built. It was his vision and meticulous attention to detail which provided a kernel which still works well after 40 years of change in computing technology.

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 Apr 08 >> CRYSTALS Version 12.85k is available as a beta-test
Arie van der Lee has provided a new interface to the latest version of Superflip and EDMA. Output from automatic pseudo-symmetry search in Z'=2 structures simplified for input into Excel. The latest release of MCE electron density viewer by Jan Rohlicek & Michael Husak has additional functionality, and preserves the users preferences between sessions.

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.

2 July 07 >> CRYSTALS Version 12.85b replaces 12.84b.
Hydrogen placing further improved, Arie van der Lee has made link to Superflip, DELU and SIMU emulations, improved hydrogen bond search, improved 'cif' generation, tools for PARTS, hydrogen refinement, systematic hydrogen re-naming. Automatic centring of moieties when inutting SIR structures. List of fixes.

5 June 06 >> CRYSTALS Version 12.84 replaces 12.83.
Arie van der Lee has implemented a Archive/Restore facility in Cameron. As usual, more small cif enhancements (thanks to Bill Clegg). Improved hydrogen prediction on methyls, thanks to Simon Parsons complaining about the old method. List of fixes.

21 Jan 06 >> IUCr Computing Commission Newletter No 5 . contains an article comparing facilities in CRYSTALS, SHELXL and SIR

11 Oct 04 >> An updated CRYSTALS wiki is available. [Recent Changes].

05 Jul 05 >> Updated manuals are now available as PDF files. These files are not generated automatically, but reflect the manuals as of 5 July 2005. Contact the authors if you require a slightly updated version.

20 July 04 >> An article has been published in J. Appl. Cryst giving details of the refinement of atoms continously disordered along a line, on a ring, or on the surface of a sphere (the "special shapes" facility in CRYSTALS).

2 July 04 >> The X-ray crystallographic structure analysis software CRYSTALS is being distributed from our website at an ever increasing rate, which has now risen to more than 6000 downloads a year

18 Feb 04 >> A couple of photos of the diffraction equipment in its new home. In addition, Karl Harrison has made some 360° panoramas from various locations in the building, including the diffraction suite (basement of the office building).

Other news >> Details of crystallographic meetings, jobs, and developments are available on the IUCr notices page.

This web page shows some of the new features of Crystals for Windows.

I am extremely grateful to the CRYSTALS users who have tested and passed on their comments and ideas when working with the new interface.
I am particularly grateful to Lachlan Cranswick for constantly nagging for changes, and Ibrahim Tahir and Thierry Maris for being guinea-pigs for very early versions of the program.

Users can see a representation of their current model structure at all times. This structures can be rotated and zoomed, and can also be used to interface with some of the functions of CRYSTALS.
Nearly all interaction with the user interface is controlled from the CRYSTALS scripting language, thus making options such as menus and window layout modifiable and extensible - without having to recompile the source.
This image shows a context-sensitive menu (right-click on an atom). Because more than three atoms have been selected (left- click on an atom) we have the option to restrain the atoms to lie on a plane.

All of the old crystals commands are available through the command line in the main window. An updated version of Cameron was required to bring it onto the Windows platform. This new version behaves identically to the old DOS version, but has the advantage that it can be controlled by the CRYSTALS scripting language due to closer integration of the two programs.

Scripted dialog boxes provide a much more intuitive way to enter information than the old SCRIPTS 'Question and Answer' method. The layout, default values and behaviour of all dialog boxes is controlled by scripts so that they may be adjusted to suit local languages and preferences.

The old ROUTINE script is probably one of the most widely used. For most structure solution and refinements, it will guide the user to a publishable structure within a short time. One of the problems with ROUTINE is that for non-routine structures it is difficult to fix any problems that occur during an analysis, whilst staying in the general scheme of this useful script.
The new script makes use of the extra options that can be presented to you using a graphical interface. It uses the same logic as the old ROUTINE script to decide what to do next, but then offers this to you as a default choice from a list of options. This gives you much more freedom to investigate and resolve problems as they occur in your analysis.