The Chemical Crystallography Group and X-ray Crystallography Facility are located in the Chemistry Research Laboratory, Mansfield Road, Oxford. X-ray crystallography was established in Oxford in 1929 and has been part of the Department of Chemistry since 1946.
In addition to world-class X-ray diffraction facilities, Chem. Cryst. has an active research group and is home … Read the rest
Congratulations to Part II student Masa Tonoki for winning a poster prize at the recent BCA Spring Meeting conference for his poster. The Prize was awarded by the Young Crystallographer’s Group of the BCA and sponsored by MiTeGen for his poster “A Monte Carlo Approach for Resolving Disordered Solvent Molecules in Crystal Structures”.… Read the rest
Chemistry 2020, 2(4), 796-804; DOI: 10.3390/chemistry2040052
The Flack Parameter is now almost universally reported for all chiral materials characterized by X-ray crystallography. Its elegant simplicity was an inspired development by Howard Flack, and although the original algorithm for its computation has been strengthened by other workers, it remains an essential outcome for any … Read the rest
This year’s Part II students have risen to the challenge of working remotely for three months, and celebrated handing in their research theses this week. Watch this space for publications arising from their investigations. 
The CRYSTALS 15.0.1 (v7809) installer for Windows 7/10 is now available. This is a quick patch release following the release of v7795.
Please report problems. The version number refers to a specific snapshot of the source code enabling us to better identify and fix bugs.
Key changes between 15.7795 and 15.7809
This is a … Read the rest
CrystEngComm, 2020, DOI: 10.1039/D0CE00111B
The performance of a model is dependent on the quality and information content of the data used to build it. By applying machine learning approaches to a standard chemical dataset, we developed a 4-class classification algorithm that is able to predict the hydrogen bond network dimensionality that a molecule would … Read the rest
A big welcome to Chem Cryst to our new cohort of Part II students for 2019/20: Noah Francis, Aditya Desai and Natalie Haarer. … Read the rest
Nature 574, 390–393 (2019). [ doi: 10.1038/s41586-019-1616-2 ]
We report the isolation and structural characterization of a simple coordination complex in which six ligands form bonds with a central transition metal in a hexagonal planar arrangement. The structure contains a central palladium atom surrounded by three hydride and three magnesium-based ligands. This finding has … Read the rest
Chemical Communications 2018, 54, 9849 – 9852 [doi:10.1039/C8CC05430D]
For the collidine analogues of Barluenga’s Reagent (IPy2BF4) reported, a flat cation is necessary for the generation of a modulated phase, in keeping with the “Ratchet Model” theory [Kim et al., Crystal Growth & Design, 2014, … Read the rest
The 31st European Crystallography Meeting was held in Oviedo, Spain from 22-26 August 2018.
During the meeting George Sackman presented a poster (MS10-P05) on recent neutron diffraction work with Richard Cooper and Alison Edwards: Disordered or not: A cautionary tale when inferring proton disorder solely from X-ray and computational data.
Richard Cooper gave a … Read the rest
