View all research projects
Research project

X-Ray Crystallography National Facility

Staff

Lead researchers

Professor Simon Coles

Professor of Structural Chemistry
Research interests
  • The work we do is highly collaborative and multidisciplinary and can broadly be split into three overlapping themes:
  • 1) National Crystallography Service (NCS, www.ncs.ac.uk) & Physical Sciences Data-science Service (PSDS, www.psds.ac.uk) These national centres provide centralised facilities for UK researchers at a level that is beyond that achievable in any single institution. The NCS provides data collection and crystal structure analysis for the UK chemistry community. It also performs projects based on more advanced techniques, involving a dedicated team of experts employing cutting edge techniques and the use of very high-powered laboratory diffractometers or the UK synchrotron, Diamond. The PSDS provides national-level access to databases and is building infrastructure on top of these to drive and support data-driven approaches to scientific discovery.
  • 2) Structural Chemistry We have an interest in determining the mechanisms of solid-state reactions and transformations and use a variety of diffraction and physical characterisation methods for this. Other work focuses on discovering and investigating structure-property relationships, the determination of charge densities and their properties and 'value-added' quantum mechanical calculations to compute properties from crystal structures. We also collaborate with other disciplines in a number of areas such as macromolecular crystallography (Biology), crystal growth (biology) and CT imaging (Engineering).
Connect with Simon

Email: S.J.Coles@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

Mechanochemical Cu(II) complexes and propargylamine synthetic adventures
Ghadah Abdullah S. Al Jomeh, Andrew McGown, Emma Richards, Graham J. Tizzard, Simon J. Coles, Ramón González-Méndez, Chris Dadswell, John Spencer & George E. Kostakis, 2024, RSC Sustainability, 2(2), 528-535
DOI: 10.1039/d3su00315a
Type: article
Halogen bonding with carbon: directional assembly of non-derivatised aromatic carbon systems into robust supramolecular ladder architectures
Jogirdas Vainauskas, Tristan H. Borchers, Mihails Arhangelskis, Laura J. McCormick McPherson, Toni S. Spilfogel, Ehsan Hamzehpoor, Filip Topić, Simon J. Coles, Dmytro F. Perepichka, Christopher J. Barrett & Tomislav Friščić, 2023, Chemical Science, 14(45), 13031-13041
DOI: 10.1039/d3sc04191c
Type: article
Synthesis and crystal structures of two related Co and Mn complexes: a celebration of collaboration between the universities of Dakar and Southampton
James B. Orton, Ngone Diouf, Rokhaya S. Gueye, Mohamed Gaye, Ibrahima Elhadji Thiam & Simon J. Coles, 2023, Acta Crystallographica Section E: Crystallographic Communications, 79(Pt 12), 1109-1114
DOI: 10.1107/S2056989023009805
Type: article
Synthesis and characterization of lead metallated non-peripherally substituted octa-octyl tetrabenzo(aza)porphyrins showing face-to-face columnar stacking in the crystal phase
Lydia Sosa Vargas, Simon J. Coles, Graham J. Tizzard, Isabelle Chambrier, Michael J. Cook & Andrew N. Cammidge, 2023, Journal of Porphyrins and Phthalocyanines, 27(7-10), 1285-1291
DOI: 10.1142/S1088424623500876
Type: article
Crystal structure and NMR of an α,δ-peptide foldamer helix shows side-chains are well placed for bifunctional catalysis
2023, Angewandte Chemie - International Edition, 62(36)
DOI: 10.1002/anie.202305326
Type: article