Data Collection Only or Full Structure Analysis?
|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)
Raw image data, suitable for processing in CrysAlis Pro, are available upon request.
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, Simon J., Allan, David R., Beavers, Christine M., Teat, Simon J. and Holgate, Stephen J.W. (2020) Leading edge chemical crystallography service provision and its impact on crystallographic data science in the twenty-first century. In, Structure and Bonding. Berlin, Heidelberg. Springer, pp. 1-72. (doi:10.1007/430_2020_63).||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, Simon J., Allan, David R., Beavers, Christine M., Teat, Simon J. and Holgate, Stephen J.W. (2020) Leading edge chemical crystallography service provision and its impact on crystallographic data science in the twenty-first century. In, Structure and Bonding. Berlin, Heidelberg. Springer, pp. 1-72. (doi:10.1007/430_2020_63).|
In addition to structure determinations and data collections, our facilities and our expertise allow us to:
- handle extremely small crystals with poor diffraction
- deal with twinned crystals
- handle air and moisture sensitive samples
- handle low melting compounds
- carry out rapid data collections (particularly useful when the sample deteriorates quickly in the X-ray beam even at low temperatures or for analytical purposes)
- face indexing of crystals
- measure 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 I19 Diamond beamline webpage.