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 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

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

Dec 232015
 
ECRISLA 2015

The 3rd Edition of the School of Crystallisation and Crystallography for Latin America organised by Prof. Carlos Campos was held in December in Florianópolis, Brazil. The quiet setting in a monastery south of the main centre of Florianópolis provided ideal conditions for an intensive week of crystallography lectures, posters and discussions. Richard Cooper attended to … 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