David Watkin was presented with his ACA Fankuchen Award at the ACA 2011 meeting. He gave a plenary lecture entitled “X-ray Crystallography. Is the Gold Standard becoming Tarnished?”
May 202011
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
Feb 152011
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
Dec 072010
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
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
Nov 172010
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
Jul 292010
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
Jul 132010
Cryst. Rev. (2010), 16(3), 197-230. [ doi:10.1080/08893110903483246 ]
X-ray single crystal structure analysis has become a gold standard for the determination of molecular geometry. The reliability of the technique is a triumph for science and technology working together. The uniqueness of well-crystalline material intrigued early natural philosophers, and their examinations, followed by the discovery … Read the rest
Jun 292010
J. Appl. Cryst. (2010), 43, 1100-1107. [ doi:10.1107/S0021889810025598 ]
Because they scatter X-rays weakly, H atoms are often abused or neglected during structure refinement. The reasons why the H atoms should be included in the refinement and some of the consequences of mistreatment are discussed along with selected real examples demonstrating some of the … Read the rest
Apr 152010
Cryst. Rev. (2010), 16(2), 133-144. [ doi:10.1080/08893110903483238 ]
Recent developments in crystallographic error analysis are described. This report provides an introduction to more-formal work, originally published in Ref. (Haestier, J., J. Appl. Cryst. 2009, 42, 798). Prior to the main discussion, a brief overview of the normal distribution and error-propagation is … Read the rest