Instruments

Single Crystal X-Ray Diffraction

We have access to modern XRD facilities – the dual wavelength (Cu & Mo) Rigaku Single Crystal XRD, equipped with cryo-cooling. Please contact me for access.

Single Crystal XRD

Useful software and links for single crystal diffraction analysis and refinement

Listed below are some useful software packages for data analysis, refinement and presentation of single crystal diffraction data.

  • Mercury

This package is useful for a comprehensive range of tools for 3D structure visualization, the exploration of crystal packing and the statistical analysis of CSD search data. The software can be accessed https://www.ccdc.cam.ac.uk/solutions/csd-system/components/mercury/

Access to the CCDC database can be acquired from ASEP

  • CrysAlisPro

 This package is utilised as the main data screening, collection and reduction tool.This software is freely available for users of Rigaku products (The single crystal diffractometer although Agilent is now a Rigaku instrument.) This software package can be downloaded from the Rigaku x-ray forum. Register at www.rigakuxrayforum.com.

  • Olex2

Olex² is a simple to use program containing everything you need to solve, refine and finish small-molecule crystal structures. Register and download at http://www.olexsys.org/

  • ShelX

SHELX is a set of programs for the determination of small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction. These stand-alone executables and must be placed within Olex2 program file. Register and download at http://shelx.uni-ac.gwdg.de/SHELX/ . Shell XS, ShellXT are required. A user guide can be downloaded here: http://shelx.uni-ac.gwdg.de/SHELX/shelxl_user_guide.pdf

  • Conquest

This software is part of the Mercury package. It allows the user to build queries for searches on the CCDC database. Structures found can be visualised in Mercury via their unique code.

  • ICSD- Inorganic crystal structure database

The inorganic structure database can be access via the national chemical database service provided by the RSC. It can be accessed at http://cds.rsc.org/ . (online only access)

  • CheckCif for the online evaluation of crystal structure files:

http://checkcif.iucr.org/

  •  CIF deposition pre publication:

https://www.ccdc.cam.ac.uk/deposit

  •  Some useful links with background information on crystallography:

http://xrayweb.chem.ou.edu/notes/refine.html

http://www.ccp14.ac.uk/solution/xtalrefine/