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 are discussed.
During refinement, several methods are available to deal with the problems encountered with large structures within the software CRYSTALS. Recent developments in precision and speed during the least squares in CRYSTALS is helping the structural scientist to deal with larger structures more efficiently.
Publisher’s copy (Open Access)
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 range of chemically similar materials with different crystallisability, and assessing crystallinity using a variety of analytical techniques.
Co-crystal Palace (with two players loaned from Real Space Madrid) lost graciously to visiting team West Bromwich Synchrotron on 20th March 2015.
Congratulations to Karim Sutton for passing his D.Phil examination on Friday on his thesis “Determining Structure and Atomic Properties of Materials using Resonant X-ray Diffraction“.
Annotated articles are based on research from a range of Royal Society of Chemistry journals that has been re-written into a standard, accessible format.
An annotated article on predicting and controlling the crystallinity of molecular materials by Jerome Wicker and Richard Cooper aims to help readers to understand the research the journal article is based on, and how to read and understand journal articles. Our research article was originally published in CrystEngComm.
CrystEngComm (2015) 17, 1927-1934 [ doi:10.1039/C4CE01912A ]
Machine 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.
29 October 2014 – Somerville College
UNESCO and the International Union of Crystallography will join Somerville this October to host a symposium marking the 50th anniversary of the award of Professor Dorothy Hodgkin’s Nobel Prize for Chemistry.
The Symposium will take place in Oxford on Wednesday 29th October and will feature a number of distinguished speakers, among them Professor (Sir) Venkatraman Ramakrishnan, winner of the Nobel Prize for Chemistry in 2009. The day will kick off with a screening of Hidden Glory: Dorothy Hodgkin in her own words, a filmed performance of a short, one-woman play about the life and work of Dorothy Hodgkin, followed by Q&A with the playwright Georgina Ferry. Guests will then be welcomed by Dr Alice Prochaska, Principal of Somerville College and Dr Wendy Watson-Wright, Assistant Director General of UNESCO. The academic programme includes a keynote talk and a panel discussion on how crystallography will continue to help solve the world’s great medical problems, after which there will be a drinks reception and a dinner in Hall.
More details are available on the Somerville College website.
Sophie is investigating control of crystallinity in poorly crystalline materials. The project will use results from and provide data for crystallisation prediction calculations carried out as part of Jerome Wicker‘s Part II and DPhil research.
Charlotte is collaborating with researchers at the University of Sydney on the control of spin-crossover properties in molecular and framework materials. She will spend four months of her project in Sydney studying these materials. While not in the lab she enjoys surfing, barbecues and Australian lager.