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Single-Crystal X-ray Diffraction for Structural Solution

Single crystal diffraction is a powerful X-ray technique for structural solution of crystals typically of 10 - 200 ┬Ám in diameter. It provides key information on the symmetry and atom positions in these crystals. Usage spans from routine structural work on organic and metal-organic small molecules to highly detailed investigations of heavy metal oxides that can include twins, modulated structures or diffuse scattering. Typical collection times to solve a structure range from 20 minutes to several days, for the most challenging tiny low symmetry disordered crystals.

The X-ray facility at Warwick is equipped with two state-of-the-art dual wavelength (Cu/Mo) microfocus X-ray source single-crystal diffractometers. Support for single-crystal diffraction is provided either by our resident Crystallographer, Guy Clarkson (g.clarkson@warwick.ac.uk), or by the Facility manager David Walker (d.walker.2@warwick.ac.uk.)

The Rigaku Oxford Diffraction Synergy SLink opens in a new windowLink opens in a new window is equipped with the latest HyPix-6000HE Hybrid Photon Counting (HPC) detector which allows for extremely fast data collection of the entire Ewald sphere and measurement of very small crystals that were previously restricted to the Syncrotron. For low temperature experiments (80 K - 400 K) an Oxford Cryosystems Cobra PlusLink opens in a new windowLink opens in a new window is attached to the system. For high-pressure measurements, an extended beamstop is available, allowing larger cells to be mounted.

The Rigaku Oxford Diffraction SuperNova is equipped with an Atlas S2 CCD area detector and an Oxford Cryosystems N-HelixLink opens in a new windowLink opens in a new window cryo cooling system allowing for data collection down to 25K.

On both systems, the CrysAlisPro software enables data collection, data integration and absorption corrections to be made and is used in conjunction with refinement software such as Olex2 and ShelX.