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 … Read the rest
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 … Read the rest
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 … Read the rest
The 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 … Read the rest
The CRYSTALS v6720 installer is now available.
This update uses a new 64-bit Fortran compiler, fixes a number of bugs and eliminates a few mysterious crashes. Please report problems. The version number now refers to a specific snapshot of the source code enabling us to better identify and fix bugs.
Key changes between v14.6237 … Read the rest
Tetrahedron Asymmetry 2017, 28(10), 1330-1336 [doi:10.1016/j.tetasy.2017.08.016]
Students of single crystal X-​ray diffraction are often give advice as to how best to collect their data when attempting absolute configuration determination. These ‘rules’ often have more grounding in gut-​feeling than evidence. Thus, in an effort to provide advice and evidence that today’s crystallographers can … Read the rest
Acta Crystallographica, 2017, C73, 845–853. [ doi:10.1107/S2053229617013304 ]
Using an approximate correction to the X-ray scattering from disordered, resonantly scattering regions of crystal structures we have developed and tested a procedure (HUG) to recover the absolute structure using conventional Flack x refi nement or other post-re finement determination methods. 
A big welcome to Chem Cryst to our new cohort of Part II students for 2017/18: Kiaora Tolmie, Lewis Morgan, Gwenno Jones, Han Xu, James Bird and Oli Bar! And welcome back to one of last year’s Part II students, George Sackman, as he starts his D.Phil. studies.… Read the rest
The triennial congress of the International Union of Crystallography was held in Hyderabad over 8 days in August 2017.
During the meeting Richard Cooper presented recent work with Jerome Wicker:
Optimizing co-crystal  screens using a data-driven machine learning method
We also took an opportunity to present recent developments in the CRYSTALS software at the … Read the rest
CrystEngComm, 2017, 19, 5336 – 5340 [ doi:10.1039/C7CE00587C ]
A data-driven approach to predicting co-crystal formation reduces the number of experiments required to successfully produce new co-crystals. A machine learning algorithm trained on an in-house set of co-crystallization experiments results in a 2.6-fold enrichment of successful co-crystal formation in a ranked list of … Read the rest
