Sep 152007

I worked with Keith for 40 years. When I came to Oxford in 1967 as a fresh post doc, Keith was already the Lecturer in Chemical Crystallography, running a successful research group alongside those of Tiny Powell and Dorothy Hodgkin. Although he was not my supervisor, I quickly learned that it was he who held … Read the rest

 Posted by on September 15, 2007  News
Apr 092007

Acta. Cryst. (2007), 63, 303-308. [ doi:10.1107/S0108768106055212 ]

A new polymorph of 2,4-dihydroxybenzoic acid is reported. The structure was characterized by multiple-temperature X-ray diffraction and solid-state DFT computations. The material shows a geometric pattern of hydrogen bonding consistent with cooperativity between the intermolecular carboxylic acid dimer and intramolecular hydrogen bonds. The presence of proton … Read the rest

Dec 172006

J. Appl. Cryst. (2006), 39, 842-849.    [ doi:10.1107/S0021889806038489 ]

A sizeable proportion of structures with Z‘ = 2 are thought to exhibit pseudosymmetry, but establishing the extent of the deviation from true symmetry is problematic. By considering both the conformational similarity between the independent molecules and the way in which they are related … Read the rest

Oct 222004
Didcot Girls School Science Club

Figure 1: Andrew Cowley demonstrates the Nonius Kccd diffractometer to the Science Club. There is a second diffractometer behind the group

In October, Lynn Nickerson (Science Club Coordinator at Didcot Girls School) arranged for a small group to visit Chemical Crystallography in Oxford University’s new Chemistry Research Laboratory (Figure 1). The group was invited to … Read the rest

Oct 132004
Retrieval of Crystallographically-Derived Molecular Geometry Information (I. J. Bruno, J. C. Cole, M. Kessler, Jie Luo, W. D. S. Motherwell, L. H. Purkis, B. R. Smith, R. Taylor, R. I. Cooper, S. E. Harris & A. G. Orpen)

J. Chem. Inf. Comput. Sci. (2004), 44, 2133-2144. [ doi:10.1021/ci049780b ]

The crystallographically determined bond length, valence angle, and torsion angle information in the Cambridge Structural Database (CSD) has been made accessible by development of a new program (Mogul) for automated retrieval of molecular geometry data from the CSD. The program uses a system … Read the rest

Apr 222004
CRYSTALS Enhancements: Refinement of Atoms Continuously Disordered Along a Line, on a Ring or on the Surface of a Sphere (L. Schröder, D. J. Watkin, A. Cousson, R. I. Cooper and W. Paulus)

J. Appl. Cryst. (2004), 37, 545-550.    [ doi:10.1107/S0021889804009847 ]

The program CRYSTALS [Betteridge, Carruthers, Cooper, Prout & Watkin (2003). J. Appl. Cryst. 36, 1487] has been extended to include an option for the refinement of a continuous electron density distribution lying along a line, a ring or on the surface of a sphere. … Read the rest

Dec 012003

J. Appl. Cryst. (2003), 36, 1487.    [ doi:10.1107/S0021889803021800 ]

CRYSTALS version 12 contains a modern crystallographic user interface, and novel strategies that incorporate chemical knowledge and crystallographic guidance into the crystal structure analysis software.

Electronic reprints

Publisher’s copy

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Apr 012002

J. Appl. Cryst. (2002), 35, 168-174.    [ doi:10.1107/S0021889802000249 ]

Although non-merohedrally twinned crystal structures can normally be solved without difficulty, problems usually arise during refinement. Careful analysis of poorly fitting data reveals that they belong predominantly to certain distinct zones in which |Fo|2 is systematically larger than |FcRead the rest