Xray Crystallography

X-ray Crystallography

Both single crystal and powder X-ray diffraction facilities are available in the School of Chemistry, primarily for researchers within the School of Chemistry but also other Schools in the University.

Single Crystal X-ray diffraction

Single crystal diffraction can be used to experimentally determine the solid state structure of a crystalline material – molecular or non-molecular e.g. molecular compounds, inorganic materials, framework materials such as MOFs. The precise coordinates of the atoms in the structure allow calculation of bond lengths and angles, torsion angles and also information on the crystal packing and intermolecular interactions present in the structure. The relative configuration for structures can structures containing stereo centres can be routinely determined and we can determine the absolute configuration of enantiomerically pure material, including lighter atom materials (using Cu radiation where necessary).For less frequent users a full structural analysis service is provided – carrying out all steps beyond crystal submission through data collection, structure solution and refinement to the production of publication materials where possible. For researchers who routinely need single crystal data, training and support is provided to allow collection and analysis of their own structures.

We have a Bruker D8 Venture kappa geometry diffractometer equipped with a Photon-II CPAD detector and dual (Cu and Mo) ImS 3.0 microfocus sources. An Oxford Cryosystem n-Helix low temperature device is available; data are typically collected at 100 K but room temperature and variable temperature studies (300-30K) are also possible.

In addition to the facilities in the School of Chemistry we have an allocation with the National Crystallography Service, based in Southampton (http://www.ncs.ac.uk/) which has very powerful in-house equipment and regular access to synchrotron facilities at Diamond Light Source, allowing data to be collected from much smaller and/or weakly diffracting samples.

Powder Diffraction

The powder diffraction facilities consist of a Panalytical X’Pert PRO MPD (A3-26a) and a Rigaku MiniFlex benchtop (A4-19) diffractometer both equipped with Cu sealed tube X-ray sources. In general, these instruments are used by research workers collecting and analysing their own data, booked through an online booking system. An Anton-Parr HTK 1200N hot stage is also available for the X’Pert allowing sample temperatures up to 1200°C under different atmospheres.

Please contact Dr Claire Wilson Claire.wilson.2@glasgow.ac.uk (Room B2-27b, 0141-330-3214) if you are interested in using the crystallography service, would like further details or access to any these facilities.