Chem. Cryst., Oxford

CrystalsThe 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 to the CRYSTALS software project.  We also have a number of projects available for undergraduate Part II chemists in the coming year.

Sep 192016
Why direct and post-refinement determinations of absolute structure may give different results (D.J. Watkin and R.I. Cooper)

Acta. Cryst. (2016) B72 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, it … Read the rest

Aug 022016
Report on the sixth blind test of organic crystal structure prediction methods (A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese ...

Acta. Cryst. (2016) B72(4), 439-459 [ doi:10.1107/S2052520616007447 ] A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, … Read the rest

Apr 082016
2016 British Crystallographic Association Meeting

The 2016 British Crystallographic Meeting Spring Meeting took place at the University of Nottingham from 4th – 7th April. Contributions from Chem. Cryst. staff and students were:

Jerome G. P. Wicker, Bill I. F. David & Richard I. Cooper
When will it Crystallise? (Talk in session: From Amorphous to Crystal)

Jo Baker & Richard … Read the rest

Apr 022016
SCANZ 2016

The 30th biennial conference of the Society of Crystallographers of Australia and New Zealand (Crystal30) was held in Hobart, Tasmania in March 2016.
Richard Cooper gave a keynote entitled “Routine problems and non-routine solutions in single crystal structure analyses” in which he discussed the use of the CRYSTALS software (and other tools) to address commonly … Read the rest

Mar 072016
Absolute structure determination using CRYSTALS (R.I. Cooper, D.J. Watkin and H.D. Flack)

Acta. Cryst. (2016) C72, 261-267 [ doi:10.1107/S2053229616003570 ]

A study of post-refinement absolute structure determination using previously published data was carried out using the CRYSTALS software package. We show that absolute structure determination may be carried out optimally using the analyses available in CRYSTALS, and that it is not necessary to have the … Read the rest

May 302015
Crystal structures of increasingly large molecules: meeting the challenges with CRYSTALS software (P. Parois, R.I. Cooper & A.L. Thompson)

Chemistry Central Journal 2015, 9:30 [ doi:10.1186/s13065-015-0105-4 ]

The size and complexity of molecules being studied by single crystal diffraction is growing year by year, resulting in an increase in the difficulties encountered during structure determination. From the crystallisation itself and sample handling, to structure solution and refinement, specific problems due to larger molecules … Read the rest

Apr 032015
RSC Poster Prize for Sophie at BCA 2015

Congratulations to Sophie Gearing who won an RSC CrystEngComm poster prize at the British Crystallographic Association Meeting in York for her poster “Does it Crystallise?” which presented studies of the crystallinity in a set of molecular materials.

Her research tests predictions made in recent research by Jerome Wicker by using combinatorial synthesis to access a … Read the rest