Single Crystal X-Ray Diffraction

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

Single Crystal XRD

Electrochemistry and energy storage equipment

Our lab is equipped with a comprehensive suite of state-of-the-art tools and equipment for advanced electrochemistry and battery research. This includes high-performance potentiostats/galvanostats from BioLogic and Autolab, which are essential for studying electrochemical reactions and battery performance. We also have dedicated battery chargers for various types of cells. Our facility is equipped with 3D printers specifically designed for printing redox flow battery cells, and specialized cells for in situ investigations of battery degradation for Li-Ion cells using spectroscopic methods. To ensure safe and precise handling of sensitive materials, we have a glovebox for working under inert conditions and for the assembly of Li-Ion coin cells. This comprehensive suite of equipment enables us to conduct cutting-edge research and develop innovative solutions in the field of electrochemistry and battery technology.

Departmental equipment and equipment in the QUILL Research Centre

In addition to our dedicated lab equipment, we also have access to a wide range of shared equipment within the School of Chemistry & Chemical Engineering. This includes Powder X-ray Diffraction (PXRD), Scanning Electron Microscopy (SEM), Raman-Microscopy, FTIR-Microscopy, Fluorimeter, Gas Chromatography-Mass Spectrometry (GC-MS), High-Performance Liquid Chromatography (HPLC), Zetasizer, ICP-OES, mass spectrometry and Nuclear Magnetic Resonance spectrometers (600 MHz, 2 x 400 MHz) and Solid-State NMR (400 MHz). These tools allow us to conduct comprehensive and detailed analyses of materials and reactions. Furthermore, we have access to the equipment in the QUILL Research Centre, which includes Differential Scanning Calorimetry/Thermogravimetric Analysis (DSC/TGA), Karl Fischer Titration, Rheology, UV/Visible Spectroscopy, Fourier Transform Infrared Spectroscopy (FTIR), and Raman Spectroscopy. This extensive range of equipment supports our diverse research activities and enables us to push the boundaries of our investigations.

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

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

  • 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

  • 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 . Shell XS, ShellXT are required. A user guide can be downloaded here:

  • 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 . (online only access)

  • CheckCif for the online evaluation of crystal structure files:

  •  CIF deposition pre publication:
  •  Some useful links with background information on crystallography: