Jul 182018

The CRYSTALS v6999 installer for Windows 7/10 is now available.

Please report problems. The version number (6999) refers to a specific snapshot of the source code enabling us to better identify and fix bugs.

Key changes between 14.6720 and 14.6999
Added some trial shortcut keys to the menus. Ctrl-O: open file dialog, Ctrl-R: setup refinement, Alt-R: do refinement, Alt-S: refine scale, Alt-C: sfls/calc, Ctrl-H: hydrogen fourier, Ctrl-Y: cameron, Ctrl-W: wilson, Ctrl-F: fo vs fc, Ctrl-A: agreement analysis, Ctrl-R: rotax!
Added menus to the xeditorgl script so that Ctrl+S, Alt-F4 key combination works for save and exit.
Fix quoting of paths with spaces in SCRIPTS so that CRYSTALS can be installed in, and process data in, paths with spaces.
Removed default low angle cutoff in L28 – should be handled by instrument software.
Allow negative twin element scales. Setting negative scales back to zero was breaking twin element scale constraints.
Tool-help option (see Tools menu) shows quick explanatory text before carrying out immediate tasks from menus.
Punch of L30 implemented – all lists can now be punched!
Dialog and options for launching SHELXT (solve menu).
Fix weird bug that caused crash when importing structures containing cobalt and using Cu X-ray scattering factors.
New shelx2cry by Pascal used for .ins and .res conversion – much better conversion of standard SHELX syntax.
‘Sticky refine’ mode code improved and made user interface more intuitive.
Removed old shift rescaling code, it slowed convergence of some key parameters.
New leverage information output of restraints (#CHECK). Restraints with no leverage are pointless, while a leverage of ~1 indicates they dominate refined value of parameter of function of parameters.
Code to output leverage data (punch=numpy) during SFLS. Data in python format to allow user calculations to be added.

Jun 242018

Journal of Applied Crystallography, 2018, 51, 1059-1068. [ doi: 10.1107/S1600576718007100 ]

The implementation and use of a set of new displacement parameter restraints is described. Anisotropic displacement parameters account for a large proportion of the parameters in a crystallographic refinement, but very few restraints for conveniently controlling their values have been implemented in standard crystallographic refinement programs.

Jun 172018

The Great Wall of China (Huangyaguan section)Though it should be an off-year, the long-running biennial Zurich School of Crystallography visited the Health Science Platform of the University of Tianjin in June 2018 to teach a group of international researchers how to use single crystal X-ray crystallography.

Richard Cooper joined the Swiss delegation of tutors and gave lectures on space group determination and the use of Hirshfeld surfaces in crystal structure analysis.

Right: The Great Wall of China (Huangyaguan section): Lukas Palatinus and Hans-Beat Bürgi in the distance.


Apr 052018

Kiaora Tolmie recieving the CCG Poster PrizeThe 2018 Meeting of the British Crystallographic Association was held at Warwick University where Chem. Cryst. was well represented.  The meeting started with the Young Crystallographers Satellite meeting, during which Lewis Morgan’s oral presentation was so “eggsellent” that he won the Industrial Group Prize for the best talk, and with it, the dubious honour of presenting it again as a plenary in the main meeting.

At the conference dinner Kiaora Tolmie received a CCG CrystEngComm poster prize for her poster on hard-to-crystallize materials, and James Bird was awarded the YCG I’m-a-scientist-get-me-out-of here prize for the poster presenter who most clearly and enthusiastically communicated their results.

Congratulations to all three winners!


Lewis Morgan delivering his prize-winning presentation at the BCA Spring Meeting 2018

Lewis Morgan delivering his prize-winning presentation


A full list of the presentations from Chem. Cryst.:

George A. Sackman & Richard I. Cooper
Distinguishing Disorder: A Molecular Dynamics Approach (Poster Presentation)

Kiaora L. M. Tolmie & Richard I. Cooper
Structure Determination of Hard-to-Crystallize Materials (Poster Presentation)

Lewis C. F. Morgan, Jack N. Blandy, Claire A. Murray, Kirsten E. Christensen & Amber L. Thompson
Improving Our Understanding of Modulation in Molecular Materials (Poster & Oral Presentation)

James M. Bird & Richard I. Cooper
A Comparison of Molecular Dynamics Techniques for Simulation of Thermal Disorder in Molecular Crystals (Poster Presentation)

Oliver J. A. Bar & Richard I. Cooper
A Study of Phase Transitions in Organic and Metal-organic Inclusion Complexes through Molecular Dynamics Simulation (Poster Presentation)

Richard I. Cooper
CrysPy: CRYSTALS in Python (Poster Presentation)

Amber L. Thompson
When are Bad Data Good Data? (Keynote Oral Presentation)