Richard Cooper

Aug 042014
 

This version has been superseded by v1461.

v1460The CRYSTALS v1460 installer is now available.

This release is built with a new compiler and libraries – therefore please report any installation or usage problems should they occur.

Changes
Pascal has significantly improved speed and precision of least squares refinement.
Improvements to Hooft / Parsons parameter calculations.
Options to standardise position in cell close to 1/2 1/2 1/2
Ability to restrain just NH,OH or all-H atoms (as recommended by CheckCIF).
Fix ‘Open Crystals Here’ context menu link on Windows 7 & 8: right-click on a folder, or on the background of the current folder.
Histogram of systematic absence values added to analyses window
Many small fixes to diffractometer import software
Scripts by Markus Neuburger to automatically refine occupancies of disordered parts.
Improved support for importing SHELX res files
Cell esd calculation in CIF fixed to agree with Platon method.
Added internal editor for editing constraints, restraints, etc.
Fix generation of space group operators from non-standard monoclinic groups F2/d, B2/d, B21/d and related symbols.
Many other bug fixes and tweaks.

Jun 302014
 

IMG_20120706_132314The sixth X-ray diffraction school organised by Universite de Lorraine and CNRS will be held in early July at the Abbaye des Prémontrés Pont à Mousson, France. The historical setting on the banks of the Moselle River is the backdrop for an intensive week of crystallography. Richard Cooper will lecture on “Affinement de structures cristallines” and engage the audience with some “Travaux Practiques” using the CRYSTALS refinement package.

Jun 172014
 

Congratulations to Karim Sutton, Jerome Wicker and Rajiv Gogna from Chem Cryst, together with some guy from engineering, for making it to the finals of the 2014 University inter-college croquet tournament. This is a truly ridiculous feat and we wish them the best of luck next year!

rajiv

Rajiv lines up for a hoop

Jun 112014
 

dorothy hodgkinAs part of the Crystals at the Garden exhibition, on Wednesday 25th June there will be a screening of the film of Georgina Ferry’s play “Hidden Glory: Dorothy Hodgkin in her own words” staring Miranda Cook. The screening will be followed by a guided tour of the exhibition and Botanic Gardens led by researchers from the Department of Chemistry.

Date: Wednesday 25th June 2014 from 5.30 – 8pm

Tickets are available online here

Jun 072014
 

On June 7th 2014 the first of an irregular series of crystallography five-a-side grudge matches took place: Chem Cryst’s “Co-crystal Palace” stormed to victory over the Goodwin Group’s “Real Space Madrid”.

l-r: Mark "Wozza' Warren, Karim Sutton, Jerome Q Wicker, Richard 'Scooby' Cooper, Rajiv Gogna and Sam Joyner

l-r: Mark “Wozza’ Warren, Karim Sutton, Jerome Q Wicker, Richard ‘Scooby’ Cooper, Rajiv Gogna and Sam Joyner

Jun 022014
 

calciteAn exhibition is running at the University of Oxford Botanic Garden throughout June and includes crystals, lab equipment, and stories of cutting edge and historical science from the Department of Chemistry and the Chemical Crystallography group.

Open until June 27th 2014 – all ages welcome. Free with admission to the Garden (admission is free for Oxford students and staff, children are free with an adult – see the Botanic Garden website for more information). The exhibition is open during normal Botanic Garden opening hours 9am – 6pm (last entry 5.15pm).

May 062014
 
timwithplaque

Head of Department, Professor Tim Softley, unveils the RSC Chemical Landmark Award

The Royal Society of Chemistry has awarded a new National Chemical Landmark blue plaque to the University of Oxford Inorganic Chemistry Laboratory, to celebrate the 50th anniversary of Britain’s only female Nobel Prize winner and to coincide with the UN International Year of Crystallography 2014.

Dorothy Hodgkin won the Nobel Prize “for her determinations by X-ray techniques of the structures of important biochemical substances”, including the structures of the antibiotic penicillin and vitamin B12, a treatment for pernicious anaemia, thereby augmenting the synthesis and production of these compounds. Later she and her colleagues also determined the structure of insulin, the hormone responsible for carbohydrate metabolism and employed therapeutically in the management of diabetes.

The occasion was marked with a special symposium in the Inorganic Chemistry Laboratory featuring lectures by Professors Susan Lea , Paul Raithby and Andrew Goodwin discussing their work in the field of crystallography, and how the field has changed in the 50 years since Hodgkin’s Nobel Prize. Science writer Georgina Ferry, who wrote a biography of Dorothy Hodgkin and the play, Hidden Glory, outlined Dorothy Hodgkin’s journey to the Nobel Prize.
The audience included current staff and students from across the University, as well as some of Dorothy’s family, colleagues and former students.

Professor Tim Softley, Professor Philip Mountford, Ms Georgina Ferry, Professor Susan Lea, Professor Paul Raithby, Dr Robert Parker, and Professor Andrew Goodwin

Professor Tim Softley, Professor Philip Mountford, Ms Georgina Ferry, Professor Susan Lea, Professor Paul Raithby, Dr Robert Parker, and Professor Andrew Goodwin

Apr 112014
 

bca2014logoThe 2014 British Crystallographic Meeting Spring Meeting took place at the University of Loughborough from 7th – 10th April. The meeting took place during the International Year of Crystallography and therefore had a theme of “Looking to the future, learning from the past”.

Contributions originating from Chem. Cryst.  included:

Amber L. Thompson
Just a Spoonful of Neutrons helps the Chemistry move on… (Session: Applications of neutron diffraction in chemical crystallography)

Jerome G. P. Wicker
Predicting Crystallisation Propensity of Small Molecules: Will it Crystallise (Session: Complementary Non-diffraction techniques II)

Rajiv Gogna & Richard I. Cooper
Virtual screening of co-crystals: using molecular shape to predict suitable coformers for quasiracemic structures (Poster)

James Arnold & Richard I. Cooper
Evaluating the Use of Advanced Anisotropic Displacement Parameters Restraints for Dealing with Poor Quality or Limited Resolution Data (Poster – given an honorable mention in the Chemical Group Poster Prizes)

Pascal Parois
An open-source diffractometer strategy calculation applied to excited state measurements. (Poster – winner of the Computational Poster Prize awarded by OlexSys)

Karim J. Sutton
Talk at the Young Crystallographers Satellite Meeting

Mar 152014
 

CC attribution: Jeff Kubina - click image for original.On 15th March, the Museum of the History of Science in Broad Street, Oxford hosted a ‘Crystals Day’ as part of their long-running crystals exhibition in the museum basement gallery.

Hands-on activities were run by Diamond Light Source (including their lego beamline), volunteers from the Solar Fuels outreach team from Chemistry and live crystal growing expertly run by Jonny Brooks-Bartlett and Katharina Jungnickel, graduate students in Biochemistry.

Their were also four 30-minute ‘popup’ talks in the basement gallery from Brian Sutton (King’s College London) on crystal symmetry and diffraction; a tale of persistence to overcome ‘Mission Impossible’ – growing some virus protein crystals by Elspeth Garman (Biochemistry); Pasteur, Penicillin and Point Groups by Richard Cooper (Chemistry) and Dorothy Hodgkin: A life by Georgina Ferry, Dorothy’s biographer.

Mar 142014
 

2logos_frame_noletteringA-level students from a range of schools attended a one-day course at the Museum of the History of Science and the Department of Chemistry in Oxford to find out about the science and applications of crystallography. In the morning they discovered how symmetry plays important role in the structure and diffraction of crystals in a lecture by Prof. Brian Sutton of King’s College, London. Prof. Richard Cooper then gave an rapid overview of the history of the applications of crystallography from Pasteur’s discovery of chirality in the pre- X-ray diffraction world to Hodgkin’s determination of the structure of penicillin. Prof. Elspeth Garman took the students through the ups and downs of crystallographic research in the decades long attempt to grow one crystal of a virus protein in an attempt to fight the tuberculosis virus.

Split into groups, the students then visited the Department of Chemistry where they visited three different activities:

  • Rapid collection of diffraction data (under 10 minutes) and solution of the structure of fructose crystals with Dr. Amber Thompson in the X-ray facility.
  •  Tasting how different crystalline structures (polymorphs) of cocoa butter in chocolate affect its texture and physical properties with Ms. Rachel Knight from Dirk Aarts’ research group (honorable mention to the one student who resisted temptation – having given up chocolate for lent!).
  • Exploring stereoisomers and enantiomers using physical models (including Pasteur’s tartrate ion) and discovering why mirror images of a molecule can have quite different smells.

Meanwhile back in the museum students visited the solar fuels outreach stand where they saw how crystallography can reveal the structures that nature uses to carry out photosynthesis, and, under the careful supervision of Johnny Brooks-Bartlett and Katharina Jungnickel from Biochemistry, they were able to carry out a recrystallisation of the protein lysozyme and watch while it grew in just a few minutes on a microscope slide.