DetOx: A Program for Determining Anomalous Scattering Factors of Mixed-Oxidation-State Species

Dec 202012
 

J. Sync. Rad (2013). 20, 200–204. [ doi:10.1107/S0909049512044007 ]

Overlapping absorption edges will occur when an element is present in multiple oxidation states within a material. DetOx is a program for partitioning overlapping X-ray absorption spectra into contributions from individual atomic species and computing the dependence of the anomalous scattering factors on X-ray energy. It is demonstrated how these results can be used in combination with X-ray diffraction data to determine the oxidation state of ions at specific sites in a mixed-valance material, GaCl2 .

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Diamond Light Source Annual Review

Jun 032011
 

The 2011 Diamond Annual Review, which highlights some of the world-class research recently undertaken at Diamond Light Source is now available from their website.  The report includes a contribution from Prof. Paul Beer covering some of the fascinating interlocked structures determined from data collected using the Small Molecule Beamline, I19, as part of the Oxford Block Allocation Group (BAG).  Highlights of their work include a novel halogen bonded rotaxane and the first reported crystal structure of a “handcuff catenane”.

Structure of a handcuff catenane

Structure of a handcuff catenane

Miss Emma J. McKinley

Mar 162011
 

Emma’s research is focussed on developing a better understanding of the solid state.  She is using a three pronged attack, studying the crystallisation of chalcones; examining the effect of temperature on a material that undergoes a phase transition, and investigating the World’s Favourite Space Group, P21/c.  She is using a wide range of probes, including the Cambridge Structural Database, dSNAP, Laue Diffraction, Solid State NMR and Variable Temperature Single Crystal Diffraction as well as collecting data at Diamond.  When not fighting to grow crystals or preparing dinner for the team at Diamond, she enjoys dancing, but refuses to perform for the group.

Dr. Kirsten E. Christensen

Feb 162009
 

Dr. Kirsten E. ChristensenKirsten has been a visiting scientist in the lab since February 2009. She spends one to two days in Oxford doing synthesis of Open-framework germanates and taking a keen interest in difficult structures.  Kirsten’s primary research interest is in “Crystallography on the edge”, studying superstructures, diffuse scattering and modulated structures. As a natural part of being a post doc at Diamond she also takes an enthusiastic interest in collecting data on small and challenging crystals. Kirsten is also local contact when the Oxford BAG goes to Diamond for beamtime on I19.