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.



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 @ or Richard I. Cooper (richard.cooper @ 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.



Nov 012011

Presented by: Matthew P.Blake
Research Leader: Prof. Philip Mountford
Published: Journal of the American Chemical Society

Metal-metal bonded molecular compounds have been an essential part of development in inorganic chemistry for decades; research has been reenergized by the discovery of the first Cr-Cr quintuple-, Zn-Zn single- and Mg-Mg single bonds. However, within this rich and topical area, there remains very little experimental or theoretical information regarding bonds between alkaline earth elements and transition metals. While bonds between calcium and main group metals (Ga, Sn) have been reported, the bonding of calcium with a transition metal had not been studied. Reaction of calcium amalgam with [CpFe(CO)2]2 (Fp2) gave the alkaline earth compound [CaFp2(THF)3]2containing two direct Ca–Fe (3.0185(6) Å) bonds.

Structure of the Month - November 2011

Structure of the Month - November 2011

Oct 282011

The Nobel prize for chemistry has been awarded to Daniel Shechtman, from Technion – the Israel Institute of Technology in Haifa, for his discovery of the structure of quasicrystals. Until 1982, it was thought that only two-, three-, four- or six-fold rotational symmetry were possible, however Dr. Schechtman’s discovery changed all that when his electron diffraction studies of an Al-Mn alloy crystallised from the melt showed “five-fold symmetry”. Since pentagons don’t tessellate, two or more shapes are necessary to form a close packed structure. Thus, although invented long before they were discovered, 3D-Penrose tiling can be used very effectively to describe the diffraction pattern from the Al-Mn quasicrystal by putting atoms at the vertices and calculating the Fourier Transform. Since 1982, dozens of other quasicrystals have been discovered and a new and beautiful branch of structural science was born. Links:

  • Announcement of the 2011 Nobel Prize in Chemistry [video]
  • BBC News Online [Report]
Electron diffraction of Zn-Mg-Ho alloy (left) with a 2D Penrose Tiling (right).

Electron diffraction of Zn-Mg-Ho alloy (left) with a 2D Penrose Tiling (right).

Since the first Nobel Prize for Physics was awarded in 1901 to Wilhelm Conrad Röntgen for the discovery of X-rays, advances in (or key to) structural science have been recognised many times, including:

  • Venkatraman Ramakrishnan, Thomas A. Steitz and Ada E. Yonath “for studies of the structure and function of the ribosome” (Chemistry, 2009)
  • Walter Kohn “for his development of the density-functional theory” and John A. Pople “for his development of computational methods in quantum chemistry” (Chemistry, 1998)
  • Robert F. Curl Jr., Sir Harold W. Kroto and Richard E. Smalley “for their discovery of fullerenes” (Chemistry, 1996)
  • Herbert A. Hauptman and Jerome Karle “for their outstanding achievements in the development of direct methods for the determination of crystal structures” (Chemistry, 1985)
  • Dorothy Crowfoot Hodgkin “for her determinations by X-ray techniques of the structures of important biochemical substances” (Chemistry, 1964)
  • Max Ferdinand Perutz and John Cowdery Kendrew “for their studies of the structures of globular proteins” (Chemistry, 1962)
  • Francis Harry Compton Crick, James Dewey Watson and Maurice Hugh Frederick Wilkins “for their discoveries concerning the molecular structure of nucleic acids and its significance for information transfer in living material” (Medicine, 1962)
  • Linus Pauling “for his research into the nature of the chemical bond and its application to the elucidation of the structure of complex substances” (Chemistry, 1954)
  • Petrus (Peter) Josephus Wilhelmus Debye “for his contributions to our knowledge of molecular structure through his investigations on dipole moments and on the diffraction of X-rays and electrons in gases” (Chemistry, 1936)
  • James Chadwick “for the discovery of the neutron” (Physics, 1935)
  • Prince Louis-Victor Pierre Raymond de Broglie “for his discovery of the wave nature of electrons” (Physics, 1929)
  • Niels Henrik David Bohr “for his services in the investigation of the structure of atoms and of the radiation emanating from them” (Physics, 1922)
  • Sir William Henry Bragg and William Lawrence Bragg “for their services in the analysis of crystal structure by means of X-rays” (Physics, 1915)
  • Max von Laue “for his discovery of the diffraction of X-rays by crystals” (Physics, 1914)
  • Marie Curie, née Sklodowska “in recognition of her services to the advancement of chemistry by the discovery of the elements radium and polonium, by the isolation of radium and the study of the nature and compounds of this remarkable element” (Chemistry, 1911)
  • Ernest Rutherford “for his investigations into the disintegration of the elements, and the chemistry of radioactive substances” (Chemistry, 1908)
  • Antoine Henri Becquerel “in recognition of the extraordinary services he has rendered by his discovery of spontaneous radioactivity”, with Pierre Curie and Marie Curie, née Sklodowska “in recognition of the extraordinary services they have rendered by their joint researches on the radiation phenomena discovered by Professor Henri Becquerel” (Physics, 1903)
  • Hendrik Antoon Lorentz and Pieter Zeeman “in recognition of the extraordinary service they rendered by their researches into the influence of magnetism upon radiation phenomena” (Physics, 1902)
  • Wilhelm Conrad Röntgen “in recognition of the extraordinary services he has rendered by the discovery of the remarkable rays subsequently named after him” (Physics, 1901)
Oct 072011

Photo of Kirsten ChristensenKirsten’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.

Sep 282011

Mr. Karim J. SuttonFor 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.

Sep 282011

Photo of David EdgeleyDavid is exploring the different ways of describing ring puckering and conformation.  By using data in the CSD and avoiding the lab as much as possible, he hopes to create an amalgamated approach to defining ring puckering and conformation that could be implemented in refinement software. If he isn’t hiding in the CRL basement he’s most likely to be found doing some from of college sport.

Sep 132011

J. Appl. Cryst.  (2011), 44, 1017-1022.    [ doi:10.1107/S0021889811034066 ]

A summary of the features for investigating absolute structure available in the crystallographic refinement program CRYSTALS is presented, together with the results of analyses of 150 light-atom structures collected with molybdenum radiation carried out with these tools. The results confirm that the Flack and Hooft parameters are strongly indicative, even when the standard uncertainties are large compared to the thresholds recommended by Flack & Bernardinelli [J. Appl. Cryst. (2000), 33, 1143–1148].

Electronic reprints

  • Oxford University Research Archive [direct pdf]

Publisher’s copy

Sep 012011

Presented by:  Andrew B. Cairns & Dr. Amber L. Thompson
Research Leader:  Dr. Andrew L. Goodwin
Published:  Journal of the American Chemical Society (cover article)

Negative Linear Compressibility (NLC) is where a material unusually expands in one direction under increasing pressure.  Potassium manganese dicyanoargentate exhibits the largest NLC over an extended range of any known material: ‑12.0(8) TPa–1.  The structural features are both beautiful and unique to cause this effect.  [MnN6] octahedra are connected via almost linear ‘floppy’ NC–Ag–CN units, with K+ ions positioned above and below alternating Ag3 Kagome triangles (top). The lattice framework is made up of three independent interpenetrated a-Polonium nets (bottom right), with only weak argentophilic interactions between the nets. Variable temperature SCXRD was carried out in Oxford and the variable pressure work was the first pressure experiment carried out on WISH at ISIS.

Structure of the Month - September 2011

Structure of the Month – September 2011