Amber L. Thompson

Apr 202012
 

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 & Richard I. Cooper
Exploiting the Tunable Wavelength Capabilities of I19 (Poster & Oral Presentation)

Callum A. Young & Andrew L. Goodwin
An Examination of the Low Temperature Structure of Fe3O4 Using Reverse Monte Carlo Refinements (Oral Presentation)

Andrew L. Goodwin
Frameworks, Flexibility and Frustration (Oral Presentation)

Kirsten E. Christensen, Amber L. Thompson & Arwen R Pearson
Discussion Forum:  From Small Molecules to Proteins:  Bridging the Gap

Emma J. McKinley, Kirsten E. Christensen & Amber L. Thompson
Investigation of the Transient Modulated Phase of Barluenga’s Reagent (Poster)

Andrew B. Cairns, Amber L. Thompson, Andrew L, Goodwin, Matthew G. Tucker & Julien Haines
Anomalous Compression of Cyanide Frameworks:  Mechanisms for Extreme Negative Response (Poster)

Callum A. Young, Edward Dixon, Michael A. Hayward & Andrew L. Goodwin
Apical Oxygen Bonding in YBCO – A Reverse Monte Carlo Approach (Poster)

Ines E. Collings, Andrew B. Cairns, Amber L. Thompson, Andrew L, Goodwin, Philip Pattison, Julien Haines, Matthew G. Tucker, Julia E. Parker & Chiu C. Tang
Transferable Mechanics in Molecular Framework Materials (Poster)

Joseph A. M. Paddison, Andrew L. Goodwin, Ross Stewart, Pascal Manuel, Matthias J. Gutmann, David A. Keen, Matthew G. Tucker, Andrew Wildes & Brian Rainford
Frustration and Magnetic Diffuse Scattering in β-Mn0.8Co0.2 and MnO:  A Reverse Monte Carlo Study (Poster)

Matthew Cliffe & Andrew L. Goodwin
Disorder and Defects in Zirconium MOFs (Poster)

Nicholas P. Funnell, Martin T. Dove Andrew L. Goodwin Simon Parsons & Matthew G. Tucker
How Molecules Prepare to Undergo a Transition:  The Onset of Disorder in Solid Cyclohexane (Poster).

 

Karim speaks to the Young Crystallographers

Karim speaks to the Young Crystallographers

 

Emma, Richard and Ines go to the conference dinner

Emma, Richard and Ines go to the conference dinner

Ines and Emma

Ines and Emma

This time Karim brought his Dad...

This time Karim brought his Dad…

Callum and Emma at Dinner

Callum and Emma at Dinner

Kirsten presents Nick with his prize

Kirsten presents Nick with his prize

Emma receives her prize

Emma receives her prize

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Contemplating Fourier Transforms...

Contemplating Fourier Transforms…

Mar 192012
 

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, both on general positions. At 100 K, the ammonium cation exhibits one ordered isohexyl chain and three disordered isohexyl chains. At 250 K, all four isohexyl chains are disordered. In an effort to reduce the disorder in the alkyl chains, the crystal was thermally cycled, but the disorder remained, indicating that it is dynamic in nature.

Tetraisohexylammonium Bromide

Tetraisohexylammonium Bromide

Electronic reprints

  • Oxford University Research Archive [direct pdf]

Publisher’s copy

Mar 072012
 

Dave is the Principal Beamline Scientist on the small-molecule single-crystal diffraction beamline, I19. Before his appointment at Diamond in 2006, Dave was a lecturer in The School of Physics at The University of Edinburgh and he laterally held an EPSRC Advanced Research Fellowship within The School of Chemistry. Apart from developing the beamline to improve its capabilities for the ever increasing user base, his main research interests involve the high-pressure and low-temperature polymorphism of small-molecule systems and the development of in situ crystal growth techniques. Dave can occasionally been seen around the department, usually on Tuesdays, when he gets the chance to attend the Chem. Cryst. group meetings.

Mar 072012
 

Chiralabs are long-term collaborators and world-leading experts in a wide range of spectroscopic, physicochemical and theoretical approaches including in chirality, circular dichroism, optical spectroscopies, crystallization and biopharmaceutical analysis. Specialist areas of investigation include:

  • Molecular chirality & enantiomeric composition
  • Crystal growth, polymorphism & solubility
  • Biomacromolecular structure, folding and properties
  • Biopharmaceutical development & spectroscopic fingerprinting
  • Spectroscopic & physicochemical characterisation

Chiralabs is also the home of CrystalGEM, the internationally award winning rational crystallisation screening technology that has revolutionised the screening of pharmaceutical polymorphism, morphology and crystal growth.

Feb 192012
 

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 solvent molecules. The configurations adopted by 1 and 2 are determined by well defined T-shaped and π-stacking non covalent interactions between phenyl groups of adjacent molecules as well as by a network of hydrogen bonds. These interactions and the relative arrangements of the molecules, explain the packing in the crystal structures. Each uranyl moiety shows a penta-coordination in the equatorial plane perpendicular to the trans oxygens giving rise, in both compounds, to a bypiramidal geometry. As usual for this class of compounds, the 5th position is characterized by the presence of the coordinated solvent. The in silico simulations confirm this hypothesis in very fine details. Moreover, in 1, even the partial occupancy of the solvent molecule determined from the crystal structure refinement, was shown to be due to a constrained freedom of motion of the solvent molecule that can be reproduced by molecular dynamics. This suggests that the reported disorder is not due to a poor quality of the harvested crystals but to a structural feature. In further agreement with the above mentioned results, DFT calculations demonstrated that the molecular orbital configuration and energies suit the described properties of complexes 1 and 2 suggesting a potential enantioselective activity as already shown by molecules belonging to this class of compounds.

Electronic reprints

  • Oxford University Research Archive [direct pdf]

Publisher’s copy

Feb 082012
 

Emma McKinleyEmma completed her Part II in 2011 in Chem. Cryst., but it seems we can’t get rid of her!  Ever cheerful, she brings a spark of life to the lab and has come back for a bit to encourage us to write up the outstanding papers from her thesis, in particular her work chalcones and on the modulated phase of Barluenga’s reagent.  Since her prize winning poetry performance at the BCA, we keep expecting her to start rapping…

Feb 032012
 

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. The crystal packing is dominated by two strong N-H···O hydrogen bonds involving the amide groups and forming R22(8) rings and C(4) chains. Overall, a two-dimensional network parallel to (100) is formed. A weak intermolecular C-H···O interaction is also present.

Hydrogen bonding in methyl 6-amino-6-oxohexanoate

Hydrogen bonding in methyl 6-amino-6-oxohexanoate

Electronic reprints

  • Oxford University Research Archive [direct pdf]

Publisher’s copy


Acta Cryst. (2012), E68, o595.    [ doi:10.1107/S1600536812003297 ]

In the title compound, C4H10NO2+·Cl, the central ethylene bond of the cation adopts a gauche conformation. The three H atoms of the -NH3+ group are engaged in strong and highly directional intermolecular N-H···Cl hydrogen bonds, which result in a tape-like arrangement along [010] of the respective ion pairs. In addition, weak intermolecular C-H···Cl and C-H···O interactions are present.

Hydrogen bonding in 3-methoxy-3-oxopropanaminium chloride

Hydrogen bonding in 3-methoxy-3-oxopropanaminium chloride

Electronic reprints

  • Oxford University Research Archive [direct pdf]

Publisher’s copy

Jan 012012
 

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 multiply-bonded ligands). The product above was prepared by deprotonation with methyl lithium of a mono(imido) bis(amido) sython [Ti(NAr)(NHAr)2(py)2] to form the supposed intermediate “Li2[Ti(NAr)3(py)x]” which undergoes 1,2-N–H addition of ArNH2 across one of the Ti‑NAr linkages. This represents the first bis(imido) complex of a group 4 metal, and indeed the first example of any compound of these metals simultaneously containing two or more metal-ligand multiple bonds to dianionic ligands.

Structure of the Month - January 2012

Structure of the Month - January 2012

Dec 012011
 

Red Kite Crystallographers logo[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 be free of charge.  The meeting will consist of three sessions, each commencing with a half hour Plenary delivered by a leading academic, followed by a three shorter talks by younger researchers.

 

Programme

9:00 Set up Posters etc.
9:50 Introduction
10:00 Prof. Harry L. Anderson (Oxford) “Porphyrin Nanorings”
10:30 Claire Murray (Reading/Diamond) “Pairwise Assembly of Organopalladium(II) Centres with the Cyanurato(3-) Ligand”
10:45 Nick White (Oxford) “Towards Selective Anion Binding inside Interlocked Molecules”
11:00 Dr. Fraser White (Oxford Diffraction/Agilent) “Copper or Molybdenum? A Comparative Study”
11:15 Tea Break
11:45 Prof. Bill I. F. David (ISIS) “Structure-property Relationships in Lightweight Hydrides – Playing the Odds”
12:15 Stefan Sedlmaier (Oxford) “Synthesis, Identification and Characterisation of novel, condensed Oxonitridophosphates and Phosphorus Oxonitrides”
12:30 Karim Sutton (Oxford/Diamond) “Exploiting the Tunable Wavelength Capabilities of Beamline I19”
12:45 Michael Kelly (Oxford) “Exploring Catalysts for Novel Hydrogen Storage Materials”
1:00 Lunch (Not included)
2:00 Posters
2:30 Dr. Andrew L. Goodwin (Oxford) “Size Matters: The Anomalous Mechanics of Frameworks”
3:00 Dr. Jeppe Christensen (RCaH) “Dynamical Structural Science at RCaH”
3:20 Dr. Matthias Gutmann (ISIS) “A combined neutron, X-ray and Computational Study of Croconic Acid”
3:40 Dr. Robin Owen (Diamond) “Exploiting Fast Detectors and Bright Beamlines for Room Temperature MX at the Synchrotron”
4:00 Close

 

 

 

Those not speaking are encouraged to bring posters and the best will be rewarded.

Lunch is not included, but will be available from either the Chemistry Canteen, the Biochemistry Café or the University Staff Club on the day.  Alternatively you can bring a packed lunch.  Parking is notoriously difficult in Oxford, so please keep that in mind if travelling and we would recommend the train or Park & Ride.

In order to ensure there is enough tea/coffee/cake/poster boards, please let Amber L. Thompson (amber.thompson @ chem.ox.ac.uk) or Richard I. Cooper (richard.cooper @ chem.ox.ac.uk) know BY MONDAY if you are coming and whether you are going to bring a poster.

Nov 052011
 

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. Reinstallation and refurbishment of the equipment within an existing departmental research facility will make it accessible to all research groups within Chemistry and the Science Area.

DSC and TGA

DSC and TGA