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

Collaborating research institutes, centres and groups

Research outputs

Chiral Co3Y propeller-shaped chemosensory platforms based on 19F-NMR
Gabrielle Audsley, Harry Carpenter, Nsikak B. Essien, James Lai-Morrice, Youssra Al-Hilaly, Louise C. Serpell, Geoffrey R. Akien, Graham J. Tizzard, Simon J. Coles, Cristina Pubill Ulldemolins & George E. Kostakis, 2023, Inorganic Chemistry, 62(6), 2680–2693
DOI: 10.1021/acs.inorgchem.2c03737
Type: article
Aryl, bi-functionalised imidazo[4,5-f]-1,10-phenanthroline ligands and their luminescent rhenium(I) complexes
R. Owen Bonello, Mateusz B. Pitak, Graham J. Tizzard, Simon J. Coles, Ian A. Fallis & Simon J.A. Pope, 2022, Polyhedron, 228
DOI: 10.1016/j.poly.2022.116179
Type: article
Solvent-free synthesis of core-functionalised naphthalene diimides by using a Vibratory Ball Mill
Lydia A. Panther, Daniel P. Guest, Andrew McGown, Hugo Emerit, Raysa Khan Tareque, Arathy Jose, Chris M. Dadswell, Simon J. Coles, Graham J. Tizzard, Ramón González-Méndez, Charles A.I. Goodall, Mark C. Bagley, John Spencer & Barnaby W. Greenland, 2022, Chemistry - A European Journal, 28(49)
DOI: 10.1002/chem.202201444
Type: article
Synthesis and characterization of a tertiary amine:boric acid (1:1) co-crystal and a neutral zwitterionic diamine pentaboron adduct
Mohammed A. Altahan, Michael A. Beckett, Simon J. Coles, Peter N. Horton & Charlotte L. Jones, 2022, Inorganica Chimica Acta, 539
DOI: 10.1016/j.ica.2022.120998
Type: article
Long-lived, near-IR emission from Cr(iii) under ambient conditions
Natalia Sawicka, Chloe J. Craze, Peter N. Horton, Simon J. Coles, Emma Richards & Simon J.A. Pope, 2022, Chemical Communications, 58(38), 5733-5736
DOI: 10.1039/d2cc01434c
Type: article
Reversible P-P bond cleavage at an iridium(iii) metal centre
Simon J. Coles, Peter N. Horton, Patrick Kimber, Wim T. Klooster, Pingchuan Liu, Felix Plasser, Martin B. Smith & Graham J. Tizzard, 2022, Chemical Communications, 58(37), 5598-5601
DOI: 10.1039/d2cc00706a
Type: article
Enantiopure and racemic radical-cation salts of B(mandelate)2− and B(2-chloromandelate)2− anions with BEDT-TTF
Toby J. Blundell, Jordan R. Lopez, Kathryn Sneade, John D. Wallis, Hiroki Akutsu, Yasuhiro Nakazawa, Simon J. Coles, Claire Wilson & Lee Martin, 2022, Dalton Transactions, 51(12), 4843-4852
DOI: 10.1039/d2dt00024e
Type: article