The X-ray Crystallography Facility offers the following range of services associated with single crystal structure analyses of small molecules:
- Advice on growing diffraction-quality single crystals.
- Evaluation and mounting of crystals, including moderately air and moisture sensitive samples.
- Determination of unit cell parameters, crystal system and space group.
- Data collection with Mo or Cu radiation using CCD detector technology.
- Choice of data collection temperature from room temperature down to 93 K (160 K is routinely employed).
- Application of absorption corrections.
- Structure solution and refinement including modelling of disorder when present, alternative methods for handling highly disordered solvent molecules and twinning.
- Determination of the absolute configuration of an enantiomerically pure compound (within certain limitations).
- Comprehensive analysis of the structural results, including hydrogen bonding, unusual geometrical features, intermolecular interactions, planes, ring puckering, etc.
- Preparation of comprehensive reports, experimental details and molecular illustrations for publications, theses, posters or presentations.
- Preparation of results for publication; deposition of CIF data with the appropriate database.
- Guidance and searches in the Cambridge Structural Database and the Inorganic Crystal Structure Database.
- Consultancy on matters relating to crystallography and structural chemistry.
- Why and when should you do an X-ray crystal structure determination?
- Sample preparation
- How to grow better diffraction-quality crystals
- Submitting your sample for analysis
- Publication of crystal structure results
- Cambridge Crystallographic Database - getting started with searching the CSD
- Access to the Inorganic Crystal Structure Database
- Protein and Nucleic Acid Databases (PDB and NDB)
- Other Databases for Crystallography