This free course is to provide training for (primarily but not exclusively) undergraduate students that are using crystallography, in any way, during their projects. It will give the students a greater appreciation for crystallography in a wider academic context and provide some training that may aid a dissertation or project report.
The training programs available are as follows -
Weds 17th Feb 14:00 - Refining crystal structures (Olex2)
This workshop will provide a worked example of solving and refining a crystal structure using the Olex2 software. It is aimed at a beginner level, for those who have/could have X-ray diffraction data that needs working up into a crystal structure.
Weds 24th Feb 14:00 – Presenting and analysing crystal structures (Mercury)
This workshop will provide guidance on how much to 'trust' a crystal structure i.e. validation. It will then comprehensively demonstrate how a crystal structure can be presented and comprehensively analysed using the Mercury software.
Weds 3th Mar 14:00 – Augmenting your background/literature review with the CSD (WebCSD/Conquest/PSDS)
Why not underpin your literature review with crystal structure data? This workshop will demonstrate how to use the Cambridge Structural Database, via WebCSD, Conquest and related tools, to put your crystal structure or chemistry in context with other crystal structures and/or perform database searches and mining.
Programs required for the training sessions -
Olex2 - Olex2 is a program used for viewing, solving and refining small molecule crystal structures to generate crystallographic information files (CIFs). It can be downlowded for free here -
Our Olex2 training documents can be downloaded from -
Mercury - Mercury is a tool used for 3D structure visualisation for finished structures to view bond distances, hydrogen bonding, crystal packing and many other things. You will need to register to the CCDC site to download the program, but it is free software and can be obtained here -
Our Mercury training documents can be downloaded from -
PSDS / WebCSD - WebCSD allows you to easily search the CSD database without the need to download the large database file. For the duration of the WebCSD training session you will be looking at a freely available teaching subset of structures. These can be readily accessed here -
After the event the full database can be accessed freely through the PSDS website without the need for a license. If you are trying to access the database from a UK academic network you will just need to provide your name and email address. If you are not using a UK academic license you will need to make a free PSDS account. All of the information for setting this up can be found under the CSD section of the PSDS website -
Register online for any or all of the events at -
For further information regarding this event, please contact, Dr Robert Bannister (R.D.Bannister@soton.ac.uk).