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Chemical Crystallography

Facilities

The Department houses a well-equipped X-ray facility, including numerous area-detector single-crystal X-ray diffractometers as well as powder X-ray diffractometers with a variety of non-ambient sample environments. The equipment is supported by software and expertise for structure solution and refinement, using both single-crystal and powder X-ray diffraction data.

The X-ray laboratory is located below the Bristol Myers Squibb lecture theatre at Lensfield Road.

The diffractometers are available for use by researchers at the Department of Chemistry after completion of a suitable safety induction and instrument training. Access is also possible for members of other departments in the University. Information regarding instrument access is provided at our Access page.

Single-crystal structure determination and powder X-ray diffraction data collection are available in support of research activities within the Department and University and as a service to external (industry) customers. The Department's first point of contact for chemical crystallography and X-ray diffraction facilities is Dr Andrew Bond.

 

Single-Crystal X-ray Diffraction

Single-crystal diffraction provides detailed structural information for chemical compounds available as single crystals. The technique yields a three-dimensional picture of molecular structure plus geometrical information on the interactions between molecules in the crystalline state. For non-centrosymmetric crystals, absolute structure can often be determined ab initio.

The Department currently houses five single-crystal X-ray diffractometers:

  • 2 x Bruker D8-QUEST PHOTON-100 diffractometers (Cu radiation)
  • 3 x Nonius KappaCCD diffractometers (Mo radiation)

Powder X-ray Diffraction

Powder diffraction examines bulk crystalline materials and is versatile in the application of different sample environments and for monitoring of structural changes. Crystal structures can often be determined ab initio from powder diffraction data, and high-resolution data can also be used to obtain information on disordered structures.

The Department currently houses two powder X-ray diffractometers:

  • Panalytical Empyrean (Cu radiation)
  • Panalytical X'Pert Pro (Cu radiation)

These are equipped with a variety of non-ambient sample environments, including variable-temperature and gas atmospheres.