We provide the following types of routine service:
Data Collection Only (DCO) – We will collect, process and provide data suitable for crystal structure solution and refinement for which the service user is then responsible. This is typically for those who have experience dealing with crystallographic software. Raw frames can be made available upon request.
Full Structure Analysis (FSA) – 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.). This is typically for users who do not have experience with crystallographic software or for particularly challenging structures.
Files provided:
Data Collection Only
_info.cif – experimental summary in CIF format (initial unit cell, data collection details, data processing details)
.ins – SHELX input file
.hkl – structure factors (merged)
Raw image data, suitable for processing in Apex or CrysAlis Pro, are available upon request.
Full Structure Analysis
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.
In addition to structure determinations and data collections, our facilities and our expertise allow us to:
- handle extremely small crystals with poor diffraction
- variable temperature experiments between 100 K to 400 K
- 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)
Please contact us for discussions on any further support you might need. We are here to help you.