Aug 312011

Chemical Crystallography: Reflections and Predictions
A symposium to mark the retirement of David J. Watkin
Friday 9th September 2011

[Update: Thanks to all the speakers and everyone who attended this event in honour of DJW.]


10.00   Refreshments in the Lecture Theatre Foyer, Inorganic Chemistry Laboratory

10.50   Dr. Richard Cooper (University of Oxford, UK)
Welcome and Introduction

11.10   Prof. Howard Flack (University of Geneva, Switzerland)
Working with a Difference

11.40   Dr. Matthias Meyer (Agilent Technologies, Poland)
Oxford D(diffraction) – some notes…

12.10   Buffet Lunch (University Club, Mansfield Road)

13.40   Dr. Alison Edwards (ANSTO, Australia)
Chemical Crystallography with Neutrons: Laue diffraction in the 21st century!

14.10   Dr. George Tranter (Chiralabs, Oxford)
Giving Molecules a Hand

14.40   Prof. Simon Parsons (University of Edinburgh, UK)
Applications of Leverage Analysis in Chemical Crystallography

15.10   Refreshments in the Lecture Theatre Foyer, Inorganic Chemistry Laboratory

15.30   Dr. Luc Bourhis (Bruker, Paris)
A Toolbox for Programmer Crystallographers

16.00   Prof. Bruce Foxman (Brandeis University, USA)
Secrets from the Oxford Crypt: Old Problems from Keith Prout and John Rollett: Solved!

16.30   Dr. Richard Cooper
Closing Remarks

16.45   Drinks at the University Club

Many thanks to Agilent Technologies for supporting this meeting. Continue reading »

Aug 312011

Madrid 2011 IUCrThe 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 vs. Eos and Other Stories (Invited presentation at the Agilent Technologies User Forum)

Jevgenij A. Raskatov, John M. Brown & Amber L. Thompson
Chiral Selection in the Formation of Borates from Racemic Binaphthols and related Diols (Poster)

Amber L. Thompson
Influencing Absolute Structure Determination (Poster)

Jul 282011

Picture of Shahzad SharifSharif is a Research Officer in the Materials Chemistry Laboratory at the GC University, Lahore. He is doing a Ph.D. in Lanthanide Coordination Polymers under the supervision of Prof. Dr Islam Ullah Khan, studying their Magnetic, Luminescent and MOF behaviour. Sharif is visiting Chem. Cryst. for six months under an IRSIP (HEC) scholarship to learn more about Crystallography and Materials Chemistry.

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 a handcuff catenane

Jun 012011

Presented by:  Matthew J. Langton, Jonathan D. Matichak & Dr. Amber L. Thompson
Research Leader:  Prof. Harry L. Anderson
Published:  Chemical Science (cover article)

Fully π-conjugated porphyrin oligomers exhibit remarkable properties such as ultrafast energy migration, strong two-photon absorption and wire-like charge transport. The possibility to encapsulate them by rotaxane formation may provide valuable control over their properties by offering a unique approach to engineering intermolecular interactions. An active-template Cu-mediated Glaser coupling provides an efficient route to these structures. Data from crystals of this rotaxane were collected in-house. The porphyrin dimer is slightly twisted and non-linear, contrasting with previously reported structures which possess an inversion centre (and are thus rigorously planar). The phenanthroline units of the threaded macrocycle form tightly packed π-stacks in the crystal.

Structure of the Month - June 2011

Structure of the Month – June 2011

May 202011

David Watkin was presented with his ACA Fankuchen Award at the ACA 2011 meeting. He gave a plenary lecture entitled “X-ray Crystallography. Is the Gold Standard becoming Tarnished?”


May 122011

CRYSTALS v14.23c installer is available to download for the Windows platfom.

[Update – patched version 1423c released 27 May, fixes format problem with tiny weights in FCF, CIF input bug]

Selected highlights:

  • Added bond colouring to indicate either element type, or disordered part
  • Improved robustness of weighting scheme 17 (Shelx weights)
  • Output observation weights in FCF CIF
  • Allow omission of Friedel pairs of reflections from Absolute Configuration plots.
  • Fixed crash on ‘Select All’ atoms for large structures.
  • Fixed Hide/Show H button on toolbar.
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

Structure of the Month - May 2010

Apr 212011

CRYSTALS v14.21 installer is available to download for the Windows platfom.

Selected highlights:

  • Constraints (List 12), restraints (List 16) and manually omitted reflections (List 28) are appended to the CIF for easy reference.
  • Punch for list 1 is now possible.
  • Included slant 2Fo-Fc maps on the menu.
  • Fixed 2 bugs in #Perhydro: phenyl rings now work again and addition of H to disordered components is fixed.
  • New list 9 stores parameter standard uncertainties from last cycle of least squares.
  • New script for reading general CIFs from diffractometers.
  • New script for centering structures in cells.
  • Reduced number of questions during reading back of Superflip solutions.
  • New script for editing f’ and f”.


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)