Overview

Single crystal X-ray diffraction is a technique which allows the solid state structure of a substance to be determined. This technique relies on being able to grow high quality crystals of a pure compound which provide suitable diffraction. From the diffraction patterns and model of the 3-dimensional arrangement of atoms can be determined which would give rise to the observed diffraction pattern. Guides are provided for each of the steps involved in recording a crystal structure:

• Growing crystals

• Examining and identifying suitable crystals for diffraction

• Picking and mounting a crystal on the diffractometer

• Acquisition of diffraction data

• Solving the structure

Pages on the interpretation of single crystal X-ray difffraction data can be found in the Analysis and Reporting guide linked below.

Single crystal X-ray Diffraction is provided as a submission service run by technical staff in the department. You will need to grow single crystals and check that there are a number of suitable crystals prior to submitting any samples. The mounting, data collection and data solving will be carried out by a trained crystallographer. Prior to submission you should have your crystals checked by your project supervisor or teaching lab staff, and they must confirm your sample is likely to be suitable for diffraction.

When you are ready, you can submit the form below and leave your sample for collection in the scXRD submission tray. Please note that samples routinely take several weeks to be analysed, and in some cases may take much longer. Generally the better quality the grown crystal, the quicker the sample will be able to be collected and the structure refined.

Instrumentation

There are several single crystal X-ray diffractometers in the department, and samples may be recorded on any of the instruments. The Crystallographic Information Files (CIF) obtained from a sample will include details of the instrument used for the data collection. Links can be found to the specific instruments below, along with a general guide to the parts of an X-ray diffractometer.

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