Apr 302012
 
Applications of Leverage Analysis in Structure Refinement (S. Parsons, T. Wagner, O. Presly, P. A. Wood and R. I. Cooper)

J Appl. Cryst. (2012), 45, 417-429. [ doi:10.1107/S0021889812015191 ]

Leverages measure the influence that observations (intensity data and restraints) have on the fit obtained in crystal structure refinement. Further analysis enables the influence that observations have on specific parameters to be measured. The results of leverage analyses are discussed in the context of the … Read the rest

Apr 202012
 
BCA Spring Meeting 2012

The 2012 Meeting of the British Crystallographic Association was held at Warwick University.  Oxford was very well represented this year with Kirsten Christensen chairing the Programme Committee and prizes being awarded to Joe Paddison, Nick Funnell and Emma McKinley.

Other contributions from Oxford include:

Karim J. Sutton, Kirsten E. Christensen, Amber L. Thompson & … Read the rest

Mar 192012
 
Alkyl-chain Disorder in Tetraisohexylammonium Bromide (M. A. Kelland and A. L. Thompson)

Acta Cryst.  (2012), C68, o152-o155.    [ doi:10.1107/S0108270112009377 ]

Tetraisohexylammonium bromide [systematic name: tetrakis(4-methylpentyl)azanium bromide], C24H52N+·Br, is a powerful structure II clathrate hydrate crystal-growth inhibitor. The crystal structure, in the space group P3221, contains one ammonium cation and one bromide anion in the asymmetric unit, … Read the rest

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

Jan 062012
 
CRYSTALS v14.40

The CRYSTALS v14.40b installer is now available to download for the Windows platfom.

[Update: 14.40b fixes failure when importing reflections from Agilent cif_od files]

Selected highlights include:

  • New data import tools for most diffractometer types.
  • Asymmetric distance, Uij and adp vibration restraints.
  • Automatic lookup of neutron scattering factors.
  • Calculation of s.u’s on torsion angles in
Read the rest
Jan 012012
 
Structure of the Month - January 2012

Presented by: Dr. Andrew D. Schwarz
Research Leader: Prof. Philip Mountford
Published: Chemical Science

Inspired by the development of high-energy, early transition metal-ligand multiply-bonded systems, we targeted the unprecedented classes of bis(imido) and tris(imido) compounds of the group 4 metals (to give the first example of a group 4 metal simultaneously containing two or three … 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

Nov 052011
 
EPSRC Equipment Sharing Grant Awarded

Our application to secure funds to refurbish our existing DSC and TGA analysis equipment has been successful.  Sample analysis by TGA/DSC allow detection and characterisation of solvent-loss and phase changes and, as such are complementary to solid-state X-ray crystallography.  The equipment was abandoned by a researcher leaving in 2007 and has not been operational since. … Read the rest

Nov 012011
 
Structure of the Month - November 2011

Presented by: Matthew P.Blake
Research Leader: Prof. Philip Mountford
Published: Journal of the American Chemical Society

Metal-metal bonded molecular compounds have been an essential part of development in inorganic chemistry for decades; research has been reenergized by the discovery of the first Cr-Cr quintuple-, Zn-Zn single- and Mg-Mg single bonds. However, within this rich and … Read the rest