Structural Characterisation

  Data collection only Full Structure Analysis
Overview We will collect, process and provide data suitable for crystal structure solution and refinement for which the service user is then responsible. We will collect and process X-ray data and perform a full crystal structure analysis including crystal structure solution and refinement. We will, if desired, also prepare final results ready for publication (figures, tables, etc.).
Files provided _info.cif - experimental summary in CIF format (initial unit cell, data collection details, data processing details)
.p4p - XPREP input file
.hkl - structure factors (merged)
Crystallographic report (Microsoft Word document .doc) - contains crystallographic summary table, atom coordinates, atomic displacement parameters, bond lengths, angles, torsion angles as well as a hydrogen bond table (if applicable) and a labelled figure of the structure.

Crystallographic Information File (.cif) – ready for publication.

If the above file formats are not suitable, please contact us to discuss your requirements and we will do our best to accommodate these.

Acknowledgement of Service Data collection should be acknowledged on all publications as follows: 'I/We thank the EPSRC UK National Crystallography Service at the University of Southampton for the collection of the crystallographic data' and citation of the following article "Coles, S.J. and Gale, P.A., Changing and Challenging Times for Service Crystallography, Chem. Sci., 2012, 3 (3), 683-689." The service crystallographer who performed the experiment and the service director (Simon J. Coles) should be co-authors of any resultant publication. The publication should also include a citation of the following article "Coles, S.J. and Gale, P.A., Changing and Challenging Times for Service Crystallography, Chem. Sci., 2012, 3 (3), 683-689."

 

In addition to structure determinations and data collections, our facilities and our expertise allow us to:  

Øhandle extremely small crystals with poor diffraction
Ødeal with twinned crystals
Øhandle air and moisture sensitive samples
Øhandle low melting compounds
Øcarry out rapid data collections (particularly useful when the sample deteriorates quickly in the X-ray beam even at low temperatures or for analytical purposes)
Øface indexing of crystals
Ømeasure diffraction patterns for single crystal / powder composites.

A fundamental part of our activity is the screening of samples on our powerful in-house diffractometer, prior to referral to the national synchrotron service. In such cases samples will be redirected to Diamond beamline I19 and examined during the next available beamtime allocation.

Specific details of the synchrotron-based facility may be found on the Diamond beamtime I19