Information for Users

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 Structural Database - getting started with searching the CSD
•  Cambridge Structural Database freely available CSD Community software, such as Mercury and enCIFer
• Access to WebCSD, the online version of the the Cambridge Structural Database.
  Access only from within the UZH network (use VPN to UZH if necessary).
• Access to the Inorganic Crystal Structure Database.
  Access only from within the UZH network (use VPN to UZH if necessary).
•  Protein and Nucleic Acid Databases (PDB and NDB)
•  Other Databases for Crystallography

•  Download the Structure Determination Request Form
•  Accessing the X-ray File Server to obtain reports, diagrams, data files and other informative documents
•  Common bond lengths for various organic functional groups

• Download (PDF, 198 KB) the Structure Determination Request Form for external clients (PDF file)
•  Structure determination services and prices