Single Crystal X-ray Diffraction Service

The knowledge gained from the complete structural characterisation of molecular and solid-state materialsis often key to understanding the underlying mechanisms of their activity or functional properties. The definitive technique for elucidating molecular and solid-state structure is single crystal X-ray diffraction which gives a complete three-dimensional, unambiguous structure yielding molecular and solid-state identity, conformation and in the case of enantiomeric materials, the absolute stereochemistry.

A full single crystal X-ray diffraction service is available utilising a recently installed a state-of-the-art Rigaku Oxford Diffraction single crystal X-ray diffractometer which is now available for commercial use. The instrument is equipped with dual wavelength (Cu/Ag) high flux micro-focus X-ray sources and an Atlas CCD detector. Sample temperature environments of 80 K – 500 K can be achieved through an Oxford Cryosystems Cobra variable temperature system and high pressure environments up to 20 GPa, (80 K – 300 K) Almax easyLab (TOZER DAC) and 95 GPa (300 K) Almax easyLab (Bragg S DAC).
A comprehensive range of services are available:

  • Unit-cell determination.
  • Data collection package, providing HKL, INS and partial CIF.
  • Full data collection and structure solution package.
  • Absolute stereochemistry determination for enantiomeric materials including light atom compounds.
  • Full Structure reports suitable for incorporation into regulatory documentation.

The service is provided by Rbar3 Ltd., under the scientific leadership of Professor Chris Frampton who has over 30 years’ experience in the field of single crystal X-ray analysis and is a current IUCr co-editor for Acta Crystallographica, Section C. Particular expertise is available in the areas of solid-state pharmaceutics, (polymorphism, absolute stereochemistry and co-crystallisation), phosphors and solar energy materials.