Diamond Light Source – Chemical Crystallography

Chem. Cryst. at the Big Bang Fair

Mar 122013

The Big Bang Fair is a free educational event open to visiting school groups that happens in March every year moving round the country. It works with partner organisations across business and industry, government and academia to try and give a flavour of the real scale of engineering and science in the UK, aimed at showing young people (primarily aged 7-19) just how many exciting and rewarding opportunities there are out there for them with the right experience and qualifications.

This year the Big Bang Fair is being held in the London, ExCeL Arena, 14^th-17^th March. Since 2013 is the Bragg centenary, STFC have very kindly funded a stand at this year’s fair, which will be totally dedicated to crystallography. The BCA, Diamond Light Source, ISIS and STFC have worked together to develop the stand designed to tell everyone how great crystallography is through the medium of hands on activities, lasers, and sweets. The fair is expecting 75,000 people (mostly children) through the doors over the course of four days, so Andrew Cairns, Josh Hill, Nick Funnell, Mike Glazer, George Pidgeon, Karim Sutton and Amber Thompson are all going along from Oxford to help out. Here are some photos of the first day.

Two crystallographers check the interlocks on the Lego Beamline

You are never too young to learn about packing…

…especially when there’s sweets involved!

Teaching physicists chemistry

George demonstrates the Lego Beamline

Smelly molecules

Demonstrating Fourier transforms takes concentration

Growing a crystal, one marble at a time

Protein crystals are beautiful

The Crystallography stand at the Big Bang

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

Structure of the Month – May 2012

May 012012

Presented by: Nicholas G. White
Research Leader: Prof. Paul D. Beer
Published: Chemical Communications

Pyridinium-3,5-bis(triazole) can bind anions through polarised C-H···anion hydrogen bonds. We have incorporated this motif into pseudorotaxanes, catenanes and rotaxanes (in conjunction with an isophthalamide macrocycle), and the resulting interlocked architectures are formed in high yields and display interesting and unusual anion selectivities. Despite the difficulties of crystallising such systems, single crystals of a pseudorotaxane, rotaxane and catenane have all been isolated (as chloride salts). Data were collected using a Nonius Kappa-CCD, synchrotron radiation on I19 at Diamond and Cu Kα radiation with an Oxford Diffraction (Agilent) SuperNova (respectively). All three datasets are of unusually high quality for such systems (final R1 [I > 2σ(I)] = 6.9-8.0%).

Structure of the Month – May 2012

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. David R. Allan

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.

Mr. Karim J. Sutton

Sep 282011

For his Part II year, Karim worked in Chem. Cryst. studying ion binding in rotaxanes (in collaboration with Paul Beer’s research group). He has now returned to do a D. Phil. spending part of his time at Diamond Light Source. When he’s not at Diamond he can be found playing darts or cricket for Worcester College.

Karim is a founder member of the Quiztallographers.

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

Structure of the Month – May 2011

May 012011

Presented by: Matthew Tatton & Paul Winship
Research Leader: Prof. Timothy J. Donohoe
Published: Angewandte Chemie International Edition

This is the final isolated intermediate in the synthesis of Neodysiherbaine A; crystals were very small, so data were collected on I19 at Diamond. The natural product is an excitatory amino acid isolated from the Dysidea herbacea Micronesian sponge by Sakai et al. Biological studies have shown that (–)-neodysiherbaine A is a potent convulsant and is a highly selective agonist for KA and AMPA glutamate receptors. (–)-neodysiherbaine A was a target as part of a research programme to develop new catalytic methods for the formation of heterocycles. Our retrosynthesis of this led to the disconnection of the central THF ring back to a hydroxyl alkene as a precursor for our recently developed Lewis acid catalysed oxidative cyclisation.

Structure of the Month - May 2010

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

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