Acta Cryst. (2011), A67, 21-34. [ doi:10.1107/S010876731004287X ]
The practical use of the average and difference intensities of Friedel opposites at different stages of structure analysis has been investigated. It is shown how these values may be properly and practically used at the stage of space-group determination. At the stage of least-squares refinement, … Read the rest
Presented by: Dr. Adrian B. Chaplin
Research Leader: Prof. Andrew S. Weller
Published: Journal of the American Chemical Society
Making and breaking C–C bonds in the solid state: The structure of [Ir(BINOR‑S)(PiPr3)][BArF4] over the temperature range 100–250 K reveals a dynamic equilibrium between Ir(III) C–C agostic and Ir(V) bis-alkyl … Read the rest
J. Appl. Cryst. (2011), 44, 52-59. [ doi:10.1107/S0021889810042470 ]
One of the requirements for the next generation of small-molecule crystallographers is a mathematical programming infrastructure. It should provide a modelling design process, where the model formulation is kept separate from the optimization process to provide gains in reliability, scalability and extensibility, enabling the application … Read the rest
Jeremy Law, a Part II student working with Dr Nick Rees and Dr David Watkin, has won a prize for his poster entitled “Alternative Approaches to Hydrogen Atom Location in the Solid State”. He presented his work to the joint ISIS Crystallography User Group and British Crystallographic Association PCG/SCMP meeting “Current Research in Physical Crystallography”… Read the rest
Congratulations to Dr David Watkin who received an award under the Oxford Teaching Awards scheme for excellence in teaching as attested by student feedback and with the support of the department. He received a certificate presented by Professor Andrew Hamilton, the Vice-Chancellor of Oxford at Rhodes House.
The Oxford Teaching Awards scheme, co-ordinated by the … Read the rest
Presented by: Nicola K. S. Davis & Dr. Amber L. Thompson
Research Leader: Prof. Harry L. Anderson
Published: Journal of the American Chemical Society
Molecules with large planar π-systems show a strong tendancy to aggregate due to π-π interactions. This tetra-anthracene-fused porphyrin forms dimers with the molecules twisted with respect to each other. Bulky aryl … Read the rest
Presented by: Dr. Nathan L. Kilah, Matthew D. Wise, Christopher J. Serpell, Nicholas G. White, Dr. Kirsten E. Christensen & Dr. Amber L. Thompson
Research Leader: Prof. Paul D. Beer
Published: Journal of the American Chemical Society
This structure represents the first use of solution phase halogen bonding to control and facilitate the anion templated … Read the rest
Presented by: Dmitry Kondratiuk, Johannes Sprafke & Dr. Amber L. Thompson.
Research Leader: Prof. Harry L. Anderson
Published: Journal of the American Chemical Society
Molecules with many strongly coupled π-electrons exhibit unique optical and electronic behaviour because of the way they interact with electric fields, particularly high-frequency optical fields. The crystals of this material are … Read the rest
CRYSTALS v14.11 is available as a beta-test.
Many small changes in Regularise Replace thanks to a CRYSTALS workshop in Toulouse organised by Carine Duhayon and Laure Vendier.
Cif generator now properly includes esds on refined hydrogen bonds, has incrreased figure-fields for cell parameters, and appends constraint and restraint information as _iucr_ data items at end … Read the rest
The ACA was held at the Sheraton Hotel in Chicago, IL. Contributions from Chem. Cryst. include:
James Haestier, Amber L. Thompson, David J. Watkin, George C. Feast, Jeremy Robertson & Lee Page
Why is P21/n a Standard Non-Standard Space Group? (Poster)
Amber L. Thompson & David J. Watkin
Unpublishable” Data: Does My R-factor … Read the rest
