Feb 192012
 
An Integrated X-ray and Molecular Dynamics Study of Uranyl-salen Structures and Properties (G. M. Lombardo,  A. L. Thompson,  F. P. Ballistreri,  A. Pappalardo,  G. T. Sfrazzetto,  G. A. Tomaselli,  R. M. Toscano and F. Punzo)

Dalton Trans. (2012), 41, 1951-1960.    [ doi:10.1039/C1DT11758K ]

Uranium complexes of bis(p-tert-butyl-salicylidene)-1,2-diphenylethylenediamine (1) and bis(salicylidene)-1,2-diphenylethylenediamine (2) have been synthesized and investigated by X-ray single crystal diffraction and MD calculations in Periodic Boundary Conditions. Both compounds form crystals which are densely packed and do not provide voids accessible to … Read the rest

Feb 032012
 
Methyl 6-amino-6-oxohexanoate & 3-Methoxy-3-oxopropanaminium chloride (T. Gruber, C. J. Schofield and A. L. Thompson)

Acta Cryst. (2012), E68, o593-o594.    [ doi:10.1107/S1600536812003303 ]

The title compound, C7H13NO3, adopts an approximately planar conformation. The torsion angles in the aliphatic chain between the carbonyl group C atoms range from 172.97 (14) to 179.38 (14)° and the r.m.s. deviation of all non-H atoms is 0.059 Å. … Read the rest

Dec 012011
 
Red Kite Crystallography Meeting - Jan 2012

[Update:  Thank-you to all the speakers and attendees who made this a great event; details are available on the main Red Kite web page.  See you all again next year!]

The inaugural meeting of the Red Kite Crystallographers will be held on Thursday 12th January, 2012 in the Inorganic Chemistry Laboratory, Oxford.

Attendance will … Read the rest

Sep 132011
 
CRYSTALS Enhancements:  Absolute Structure Determination (A. L. Thompson and D. J. Watkin)

J. Appl. Cryst.  (2011), 44, 1017-1022.    [ doi:10.1107/S0021889811034066 ]

A summary of the features for investigating absolute structure available in the crystallographic refinement program CRYSTALS is presented, together with the results of analyses of 150 light-atom structures collected with molybdenum radiation carried out with these tools. The results confirm that the Flack and Hooft … Read the rest

Aug 312011
 
XXII International Congress and General Assembly of the International Union of Crystallography

The triennial Congress of the International Union of Crystallography was held in Madrid, Spain at the end of August 2011. Chem. Cryst. was well represented with several talks and posters including:

Richard I. Cooper
Optimising X-ray Experiment Strategy on-the-fly based on Feedback from Automated Structure Solution (Presentation)

Amber L. Thompson
Battle of the Titans:  Atlas Read the rest

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
 
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

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

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