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Research School of Chemistry

Australian National University, Canberra, Australia

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Australian National University - October 1996

The Research School of Chemistry (RSC) opened in 1967, but it was not until 1969 that the School appointed Dr Glen Robertson to head the Crystallography research group and also provide some capacity for crystal structure refinement for the School's synthetic chemists. Much of the group's early activity involved software development and adaptation, together with the study of transition metal hydrides using both single-crystal X-ray and neutron diffraction data.

The School's first automated single-crystal X-ray diffractometer was a Picker FACS-I which was commissioned in April 1970. This apparatus provided quality data for the School over many years. In 1978 the Group acquired a Philips PW1100/20 4-circle instrument with variable temperature (approx. -150o to +150oC) capability. Crystallographers who have worked in the Group included John Bell, Peter Whimp, Bruce Foxman, Bryan Anderson, Trevor Hambley, George McLaughlan, Wasantha Wickramasinghe and Jon White.

Dr Richard Welberry arrived at RSC in 1975 to establish a research group to study disordered crystalline materials. Richard's research has concentrated on the development of methods for recording, analysing and interpreting diffuse scattering from such materials. Initially his data collection was film-based, and modelling of diffuse scattering was achieved using optical transforms of 2-dimensional masks. Now he and his group record their data using position sensitive detectors mounted on purpose-built computer-controlled apparatus based on Weissenberg geometry. Modelling of disordered materials is now routinely performed using stand-alone workstations, and the 3-dimensional diffraction patterns corresponding to these materials are readily generated using the ANU’s super computing facilities. Disordered organic molecular crystals provided the subject of Richard's early research, but the scope has now extended to include non-molecular inorganic solids such as cubic stabilised zirconias and minerals such as cristobalite and mullite.

Professor John White was appointed in 1985 to establish a research group in the area of solid-state molecular science. A major part of the White group activity has centred on the use of high-resolution neutron and X-ray scattering for the study of a wide range of novel materials, including thin films, membranes, conducting copolymers, high-temperature superconductors, quasicrystals, fullerenes and their derivatives, graphite and clay intercalation compounds and mesoporous membranes.

In 1986 John's group began construction of a Small Angle X-ray Scattering (SAXS) Huxley-Holmes camera based on a GX13 rotating Cu anode for the study of coherent scattering phenomena. The source has now been upgraded to a GX18. More recently, work has continued on the development of 1-dimensional and 2-dimensional X-ray area detectors, and X-ray reflectometers for SAXS and the Australian National Beam Line at the Photon Factory. Through John the group has strong collaboration with a number of neutron scattering and synchrotron facilities throughout the world. Apart from involvement in the design and development of AUSANS at Lucas Heights, and the multipurpose camera on the Australian National Beam Line at the Photon Factory, the White group also collaborates with the Argonne National Laboratory and the Rutherford Appleton Laboratory.

Dr Tony Willis was appointed in 1985 to establish a crystal structure refinement unit for the School which was relatively independent of Glen Robertson's research group. Tony, originally from the Allan White stable, arrived at RSC after many years working with Fred Einstein in Vancouver. With Tony's arrival there was a shift from using the home-grown software package ANUCRYS to the use of XTAL developed by Syd Hall and Jim Stewart.

Professor Bruce Hyde's solid-state inorganic research group, established in 1979, also had a strong interest in crystal structure. During the group's early years it had X-ray powder diffraction (XRD) and high-resolution transmission electron microscopy (HRTEM) as its principal analytical tools. During 1983 and 1984, John Parise added single crystal X-ray diffraction. With the appointment of Dr Ray Withers in 1986 electron diffraction in the TEM, and in particular the use of convergent-beam techniques, was added to the group's arsenal.

Upon the retirement of Bruce at the end of 1990, Ray Withers was appointed to head the solid-state inorganic group the following year. This saw a shift in the focus of the group's activity. In 1991 a strategic initiative entitled "New Generation Crystallography" was funded by the ANU's Strategic Developments Committee. The focus of this initiative was the study of modulated and other difficult crystal structures. To this end, David Rae was appointed to the group to provide the necessary single-crystal structure solving capability. David's appointment to RSC from the UNSW had followed five years of fruitful collaboration with the solid-state inorganic group. The funds from this initiative also enabled the appointment of Siggi Schmid (Research Fellow) and Klaus Futterer (PDF) to the group, with David Hockless being appointed to support Tony Willis in an expanded RSC crystallography unit. The other integral member of the group is Dr John Thompson whose expertise lies in novel synthesis as well as powder and single crystal X-ray diffraction.

The solid-state inorganic group has had long-standing collaboration with Drs Lindsay Davis, Chris Howard and Margaret Elcombe at Lucas Heights. Recent collaboration there has concentrated on the study of cubic stabilised zirconias. Over the past two years the group has also collaborated with Professor Nobuo Ishizawa of the Tokyo Institute of Technology in using the 4-circle diffractometer on the vertical wiggler Beam Line 14A at the Photon Factory, Japan.

In 1991 Dr David Ollis was appointed to establish and lead a Protein Crystallography and Engineering group at RSC. This followed the successful bid for a Centre for Molecular Structure and Function (CMSF) proposed jointly by three of the research schools as an Institute strategic initiative in the 1989 round. In just over two years David has created a fully operational protein crystallography laboratory, with the appointment of three postdoctoral fellows, Paul Carr, Eong Cheah, Karen Edwards, and three graduate students. His laboratory was the first in Australia to commission a Rigaku R-AXIS II for routine protein data collection. In addition to this central item of equipment, the laboratory houses a Rigaku AFC6R 4-circle diffractometer with rotating Cu anode, and substantial computing hardware and software for data processing and display. So far two protein structures have been solved and a number of proteins are being subjected to crystallisation trials.

As part of the CMSF, the Ollis Protein Crystallography and Engineering group benefits enormously from the collocation of complementary groups in RSC and the other research schools, enabling the group to be actively involved in recombinant DNA and protein chemistry, as well as structure analysis. The group also participates in collaborative research projects with Professor Barry Davidson at Melbourne University and Dr Subash Vasudevan at James Cook University.

Soon after the commissioning of the protein crystallography equipment, a decision was taken to upgrade the PW1100/20 to PC control using the hardware/software package developed by Zwi Barnea and Mark Grigg of the University of Melbourne Physics Department. With the decommissioning of the Picker FACS-I a Rigaku AFC6S was purchased to support the increased demand for conventional data collection. With the addition of David Hockless to the team the crystallography software portfolio has expanded to include the TEXSAN structure solving and refinement package. The expanded capability of the crystallography unit both in terms of equipment and personnel, and other recent academic appointments, has enabled a significant increase in collaboration with research groups in state universities and other Australian organisations.

The future of crystallography in all its varied forms figures prominently in RSC's strategic plan for the next five years. The School is strongly committed to maintaining its strengths in synthetic organic and inorganic chemistry, and a modern, well-supported crystallography unit is fundamental to achieving this goal. There will also be expansion in biological chemistry research with the Protein Crystallography group expected to support many of the new activities. RSC's participation in the new ANU Centre for the Science and Engineering of Materials also requires ongoing commitment to RSC's present expertise in the study of the crystal structure of "Materials". Those research groups involved in instrument development for chemical research, the Welberry group in diffuse scattering data measurement, and the White group in small angle scattering experiments and area detection, are also guaranteed of the School's support.

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Please feel free to send any queries, comments or suggestions to: bws@crystal.uwa.edu.au