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
CrystEngComm, 2017,19, 3737-3745 [ doi:10.1039/C7CE00738H ]
We present here the crystallisation outcomes for 319 publicly available compounds in up to 18 different solvents spread over 5710 individual single solvent evaporation trials. The recorded data is part of a much larger, corresponding in-house database and includes both positive as well as negative crystallisation … Read the rest
Congratulations to Part II students Laura Fenwick and James Walker who both won poster prizes awarded by the Chemical Crystallography Group of the British Crystallographic Association at the Annual Spring Meeting in Lancaster.
Laura’s poster “Measuring and controlling dissolution rates of pharmaceutical materials by co-crystal formation” reported dissolution rate studies of tablets of pure paracetamol … Read the rest
The CRYSTALS v14.6236 installer is now available.
This update fixes a number of bugs and eliminates a few mysterious crashes. Please report problems. The minor component or the version number now refers to a specific snapshot of the source code enabling us to better identify and fix bugs.
Key changes between v14.5841 and 14.6236… Read the rest
The sixth Moroccan school of Crystallography was held in November 2016 at Université Moulay Ismaïl in the historic Moroccan city of Meknes. Richard Cooper gave a lecture on Structure Validation and Visualisation and a one day workshop on Refinement and Validation using the CRYSTALS software.… Read the rest
Acta. Cryst. (2016) B72 661-683 (Feature Article) [ doi:10.1107/S2052520616012890 ]
Direct determination of the Flack parameter as part of the structure refinement procedure usually gives different, though similar, values to post-refinement methods. The source of this discrepancy has been probed by analysing a range of data sets taken from the recent literature. Most significantly, … Read the rest