Nov 042014

CrystEngComm (2015) 17, 1927-1934 [ doi:10.1039/C4CE01912A ]

heatmapMachine learning algorithms can be used to create models which separate molecular materials which will form good-quality crystals from those that will not, and predict how synthetic modifications will change the crystallinity.

Chemistry World Article: Will It Crystallise

Publisher’s copy


Nov 012012

Presented by: Vanessa E. Fairbank & Dr. Amber L. Thompson
Research Leader: Dr. Andrew L. Goodwin
Published: Physical Review B

Cubic Cd(CN)2 shows the strongest known isotropic negative thermal expansion (NTE; volume contraction on heating).  Variable-temperature single-crystal X‑ray diffraction suggests there is temperature-dependent off-centering of Cd2+ ions that has the effect of increasing the cadmium coordination volume at low temperatures, providing an alternate mechanism for NTE in this material. These displacements are evident in the residual electron density and the highly-structured diffuse scattering in the experimental X-ray diffraction patterns.  Using Monte Carlo simulations, we have interpreted these patterns in terms of a basic set of “ice-rules” that establish a mapping between the dynamics of Cd(CN)2and proton ordering in cubic ice VII.

Structure of the Month – November 2012

Structure of the Month – November 2012


Oct 102012

Mr. George W. Pidgeon

George is working on a collaborative project with Prof. Véronique Gouverneur’s Research Group to study the effect of hydrogen bonding on the nucleophilicity and basicity of tetra alkyl ammononium fluoride complexes.  When he’s not praying for his products to crystallise, George spends his time running the Oxford University Darts Club and playing the trombone for the Oxford University jazz orchestra.