Difficult Data – Chemical Crystallography

2016 British Crystallographic Association Meeting

Apr 082016

The 2016 British Crystallographic Meeting Spring Meeting took place at the University of Nottingham from 4th – 7th April. Contributions from Chem. Cryst. staff and students were:

Jerome G. P. Wicker, Bill I. F. David & Richard I. Cooper
When will it Crystallise? (Talk in session: From Amorphous to Crystal)

Jo Baker & Richard I. Cooper
Making and Measuring Photoswitchable Materials (Talk in session: Young Crystallographers’ Satellite)

Pascal Parois, Karim J. Sutton & Richard I. Cooper
On the application of leverage analysis to parameter precision using area detector strategies (Poster)

Oliver Robshaw & Richard I. Cooper
The role of molecular similarity in crystal structure packing (Poster)

Katie McInally & Richard I. Cooper
Linking crystallization prediction, theory and experiment using solubility curve determination (Poster)

Richard I. Cooper, Pascal Parois & David J. Watkin
Non-routine single crystal structure analyses using CRYSTALS (Poster)

Alex Mercer & Richard I. Cooper
Fitting Disordered Crystal Structures by Simulated Annealing of an Ensemble Model (Poster)

Structure of the Month – September 2012

Sep 042012

Presented by: Sebastian D. Pike & Dr. Amber L. Thompson
Research Leader: Prof. Andrew S. Weller
Published: Science

Transition metal σ-alkane complexes are key intermediates in catalytic C–H activation processes. We have used a direct crystal to crystal transition, by reaction with H₂, to produce an alkane σ-complex directly. This structure is of an alkane (norbornane, NBA) σ-bound to a d⁸–Rh(I) metal centre, in which the chelating alkane ligand is coordinated to the pseudo-square planar metal centre through two σ-C–H bonds. Although disordered (inset), the structure was refined without restraints for the coordinated NBA. The complex reacts further over time, so many attempts were required to “catch” the crystal free from both starting material and final product.

Structure of the Month – September 2012

Summer Conferences – ACA Annual Meeting 2012, ECM 27 and Aperiodic 2012

Aug 102012

Summer is conference season and the members of Chem. Cryst. have been on the road to the ACA in Boston and the ECM in Bergen. In September, Kirsten will also be attending the 7^th International Conference on Aperiodic Crystals, to be hosted in Cairns, Australia. Contributions include:

David J. Watkin, Richard I. Cooper & Anna Collins
Z’>1 Structures. Just a Nuisance or Something More Interesting? (ACA; Oral presentation)

Karim J. Sutton, Richard I. Cooper, Kirsten E. Christensen, Amber L. Thompson, David R. Allan & Sarah A. Barnett
Exploiting the Tunable Wavelength Capabilities of Synchrotron Radiation for Small Molecule Single Crystal X-ray Crystallography (ACA; Prize winning oral presentation)

Richard I. Cooper
CRYSTALS: Teaching an Old Dog New Tricks (ACA; Oral presentation)

Amber L. Thompson
When Small Molecules Get Large – A Journey into the Unknown (ECM; Oral presentation)

Anthony Linden & Amber L. Thompson
Hot topics and Structures in Molecular Chemistry (ECM; Microsymposium)

Kirsten E. Christensen & Amber L. Thompson
New Challenges in Chemical Crystallography (Aperiodic; Oral presentation)

Along the bryggen in Bergen

In Bergen

Something smells a little fishy

A BIG fishy!

It really *IS* that expensive in Norway!

Albert Einstein or Edvard Greig?

Norwegian Humour

BCA Spring Meeting 2012

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-Mn_0.8Co_0.2 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

Emma, Richard and Ines go to the conference dinner

Ines and Emma

This time Karim brought his Dad…

Callum and Emma at Dinner

Kirsten presents Nick with his prize

Emma receives her prize

Contemplating Fourier Transforms…

Dr. Kirsten E. Christensen

Oct 072011

Kirsten’s research is focused on several areas that will establish a fundamental understanding of modulation in molecular materials e.g. their formation and properties. This knowledge can be put to immediate use in Crystal Engineering, and will also affect research in pharmaceuticals, developments in molecular modelling and crystal packing predictions.

See Kirsten’s Departmental web-page for further information.

Diamond Light Source Annual Review

Jun 032011

The 2011 Diamond Annual Review, which highlights some of the world-class research recently undertaken at Diamond Light Source is now available from their website. The report includes a contribution from Prof. Paul Beer covering some of the fascinating interlocked structures determined from data collected using the Small Molecule Beamline, I19, as part of the Oxford Block Allocation Group (BAG). Highlights of their work include a novel halogen bonded rotaxane and the first reported crystal structure of a “handcuff catenane”.

Structure of a handcuff catenane

BCA Spring Meeting 2011

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 all this MoOing about? (Presentation)

Mr. Karim J. Sutton

Mar 162011

Karim carried out a systematic study of ion binding in rotaxanes in collaboration with Paul Beer’s research group. He has since returned to Chem Cryst to undertake a DPhil. project under the supervision of Dr. Richard Cooper.

Structure of the Month – January 2011

Jan 012011

Presented by: Nicholas H. Evans & Christopher J. Serpell
Research Leader: Prof. Paul D. Beer
Published: Angewandte Chemie International Edition

Catenanes and rotaxanes are highly attractive targets for the supramolecular chemist due to their potential uses as molecular machines or as selective hosts for ionic and molecular guests. This molecule was synthesised via chloride anion templation and crystals grown by slow diffusion of diisopropyl ether into a chloroform/catenane solution. Data were collected on I19 at Diamond. This first handcuff catenane structure provided proof of the topology, also revealing potential further uses: the degree of slack in the large macrocycle could allow controlled rotation within the handcuff, and the large number of oxygen atoms in the cavity formed by the handcuff linker and large macrocycle could be used to bind cations.

Structure of the Month - January 2011

Structure of the Month – November 2010

Nov 012010

Presented by: Nicola K. S. Davis & Dr. Amber L. Thompson
Research Leader: Prof. Harry L. Anderson
Published: Journal of the American Chemical Society

Molecules with large planar π-systems show a strong tendancy to aggregate due to π-π interactions. This tetra-anthracene-fused porphyrin forms dimers with the molecules twisted with respect to each other. Bulky aryl groups were necessary for characterisation, but prevent the porphyrins from forming longer stacks in the crystal. Using long alkyl chains instead could yield systems which form longer π-stacked arrays which may form discotic liquid crystals. Furthermore, as the porphyrins stack with a near-zero horizontal offset, these have potential as light harvesting arrays since the alignment of the chromophores provides an efficient pathway for holes and electrons along the column.

Structure of the Month – November 2010

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