Apr 082021
Chem. Cryst., Oxford

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

Apr 082021
Poster prize for Masa

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

Sep 262020
Howard Flack and the Flack Parameter (D.J. Watkin & R.I. Cooper)

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

May 202020
Crystals 15.0.1 (v7809)

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

Mar 122020
Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams (A.P. Frade, P. McCabe & R.I. Cooper)

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

Oct 172019
A hexagonal planar transition-metal complex (M. Garçon, C. Bakewell, G. A. Sackman, A. J. P. White, R. I. Cooper, A. J. Edwards & M. R. Crimmin)

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

Aug 302018
Unexpected Behaviour in Derivatives of Barluenga's Reagent (L. C. F. Morgan, Y. Kim, J. N. Blandy, C. A. Murray, K. E. Christensen & A. L. Thompson)

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

Aug 292018
ECM31, Oviedo and ECA Crystallographic Computing School, Mieres

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 EdwardsDisordered or not: A cautionary tale when inferring proton disorder solely from X-ray and computational data.

Richard Cooper gave a … Read the rest