Apr 012008
 

The Annual Meeting of the British Crystallography Association was held in York.  Contributions from Chem. Cryst. included:

Anna Collins, Richard I. Cooper, Andrew R. Cowley, David J. Watkin
2-(1-Hydroxy-2-methyl-propyl)-2,5-dihydro-furan-2-carboxylic acid diisopropylamide:  A study of a phase transition to a pseudosymmetrical Z′=2 structure (Poster)

James Haestier, Mustapha. Sadki, Amber L. Thompson and David J. Watkin
Cell Read the rest

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 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

Oct 172000
 

Acta Cryst. (2000), B56, 747-749.    [ doi:10.1107/S0108768100008466 ]

The reporting of Uequiv and its standard uncertainty has a chequered history. In spite of the recommendation of the IUCr Commission on Journals that authors use the definition of Uequiv of their own choice, possibly without standard uncertainties, there still seems to be … Read the rest

Aug 141999
 
XVIII International Congress and General Assembly of the International Union of Crystallography

The 18th International Union of Crystallography Congress and General Assembly was held in Glasgow in August 1999. Those attending from the Chemical Crystallography Laboratory in Oxford were:
Professor Keith Prout, Dr David Watkin, Dr Theirry Maris, Richard Cooper, Clare Keats and Ibrahim Tahir.

#gallery-1 { margin: auto; } #gallery-1 .gallery-item { float: left; margin-top: 10px;… Read the rest