Apr 112011
 

The BCA Spring Meeting was held at the University of Keele in Staffordshire.  Contributions from Chem. Cryst. included:

Richard I. Cooper, Amber L. Thompson & David J. Watkin
Standard Uncertainties and Experimental Design (Poster)

Amber L. Thompson & David J. Watkin
Unpublishable” Data:  Does My R-factor Look Big in This? (Poster)

David Watkin
What’s Read the rest

Apr 052011
 
John Fell Fund Application Successful

The results have just been announced for the latest round of applications to the John Fell Oxford University Research Fund.  Our proposal for funding for a temperature controlled Peltier stage microscope with polarizing filters for the study of solid-state phase transitions in crystalline materials was successful.  Polarized light allows the ready detection of discontinuous changes … Read the rest

Apr 012011
 
Structure of the Month - April 2011

Presented by: Nicholas G. White & Dr. Fabiola Zapata
Research Leader: Prof. Paul D. Beer
Published:
Journal of the American Chemical Society

Both the mixed bromide/PF6 and mixed iodide/PF6 salt of this bis-iodoimidazolium macrocycle crystallize in the unusual cubic spacegroup I m -3 (there are currently only six organic structures in this spacegroup … Read the rest

Mar 302011
 
An Engagement with X-rays

Not content with showing off the eye-catching brilliance of her new diamond engagement ring, final year Inorganic Chemistry student Rowena Scott wanted to reveal the beautiful symmetry of its atomic structure. She recorded an X-ray diffraction pattern from the diamond using one of the Chemistry Department’s new state of the art, SuperNova dual source X‑ray … Read the rest

Feb 152011
 
Chiral Selection in the Formation of Borates from Racemic Binaphthols and Related Diols (J. A. Raskatov, J. M. Brown and A. L. Thompson)

CrystEngComm (2011), 13(8) 2923-2929.    [ doi:10.1039/c0ce00709a ]

A series of racemic or stereochemically labile chiral borate anions based on the 2,20-biphenol motif was
investigated. All borates were homochiral in the solid state, although in some cases the heterochiral
diastereomers were computed to be thermodynamically preferred (DFT). The crystallographic
preference for the homochiral diastereomer was … Read the rest

Feb 012011
 
Structure of the Month - February 2011

Presented by:  Dr. Andrew D. Schwarz & Liban M. A. Saleh
Research Leader:  Prof. Philip Mountford & Prof. Simon Aldridge
Published:  Journal of the American Chemical Society

Transition-metal boryl compounds (L)M(BX2)x, containing 2‑center, 2‑electron σ‑bonds have been a topic of outstanding interest due to pivotal roles … Read the rest

Jan 012011
 
Structure of the Month - January 2011

Presented by:  Nicholas H. Evans & Christopher J. Serpell
Research Leader:  Prof. Paul D. Beer
Published: Angewandte Chemie International Edition

Catenanes and rotaxanes are highly attractive targets for the supramolecular chemist due to their potential uses as molecular machines or as selective hosts for ionic and molecular guests. This molecule was synthesised via chloride anion … Read the rest

Dec 072010
 
Practical Applications of Averages and Differences of Friedel Opposites (H. D. Flack, M. Sadki, A. L. Thompson and D. J. Watkin)

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

Dec 012010
 
Structure of the Month - December 2010

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

Nov 272010
 

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