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Research project

Core Equipment for the National Crystallography Service

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: sjc5@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

C2-symmetric amino acid amide-derived organocatalysts 
Zahraa S. Al-Taie, Simon J. Coles, Aileen Congreve, Dylan Ford, Lucy Green, Peter N. Horton, Leigh F. Jones, Pippa Kett, Rolf Kraehenbuehl, Patrick J. Murphy, Graham J. Tizzard, Niles B. Willmore & Oliver T. Wright, 2024, Reactions, 5(3), 567-586
DOI: 10.3390/reactions5030027
Type: article
Enzyme-like acyl transfer catalysis in a bifunctional organic cage
Keith G. Andrews, Tomasz K. Piskorz, Peter N. Horton & Simon J. Coles, 2024, Journal of the American Chemical Society, 146(26), 17887
DOI: 10.1021/jacs.4c03560
Type: article
Crystal structure of 4,4′-(disulfanediyl) dipyridinium chloride triiodide
Enrico Podda, M. Carla Aragoni, Claudia Caltagirone, Greta De Filippo, Alessandra Garau, Vito Lippolis, Annalisa Mancini, Anna Pintus, James B. Orton, Simon J. Coles & Massimiliano Arca, 2024, Acta Crystallographica Section E: Crystallographic Communications, 80(Part 6), 641-644
DOI: 10.1107/S2056989024004213
Type: article
Alkyl chain functionalised Ir(iii) complexes: synthesis, properties and behaviour as emissive dopants in microemulsions
Emily C. Stokes, Ibrahim O. Shoetan, Alice M. Gillman, Peter N. Horton, Simon J. Coles, Simon E. Woodbury, Ian A. Fallis & Simon J.A. Pope, 2024, RSC Advances, 14(10), 6987-6997
DOI: 10.1039/d3ra06764e
Type: article
β,β-directly linked porphyrin rings
Qiang Chen, Amber L. Thompson, Kirsten E. Christensen, Peter N. Horton, Simon J. Coles & Harry L. Anderson, 2023, Journal of the American Chemical Society, 145(21), 11859-11865
DOI: 10.1021/jacs.3c03549
Type: article
Fluorine-based Zn salan complexes
Nsikak B. Essien, Antal Galvácsi , Csilla Kállay , Youssra Al-Hilaly, Ramón González-Méndez, Geoffrey R. Akien, Graham J. Tizzard, Simon J. Coles, Maria Besora & George E. Kostakis, 2023, Dalton Transactions, 52(13), 4044-4057
DOI: 10.1039/d2dt04082d
Type: article
Organometallic platinum(II) photosensitisers that demonstrate ligand-modulated triplet-triplet annihilation energy upconversion efficiencies
Sophie A. Fitzgerald, Xiao Xiao, Jianzhang Zhao, Peter N. Horton, Simon J. Coles, Richard C. Knighton, Benjamin D. Ward & Simon J.A. Pope, 2023, Chemistry - A European Journal, 29(9)
DOI: 10.1002/chem.202203241
Type: article