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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

Use of aldehyde-alkyne-amine couplings to generate medicinal chemistry-relevant linkers
Andrew McGown, Vesna Vetma, Damien Crepin, Yan Lin, Claire Adcock, Conner Craigon, Jordan Nafie, Daniel von Emloh, Léa Sutton, Kiera Bailey, Lewis Edmunds, Manvendra Sharma, Jonathan D. Wilden, Simon J. Coles, Graham J. Tizzard, William Farnaby, Alessio Ciulli, George E. Kostakis & John Spencer, 2025, ACS Medicinal Chemistry Letters, 16(2), 278-284
DOI: 10.1021/acsmedchemlett.4c00531
Type: article
The synthesis, structure and solution and gas phase properties of complexes of scandium and lanthanide triflates with the phosphine oxide ligands PhP(O)(C2H4P(O)Ph2)2 and P(O)(C2H4P(O)Ph2)3
Simon J. Coles, Ann P. Hunter, Sarah J. Fieldhouse, Anthony M.J. Lees, Laura J. McCormick McPherson & Andrew W.G. Platt, 2025, Polyhedron, 269
DOI: 10.1016/j.poly.2025.117395
Type: article
Radical-cation salts of BEDT-TTF with tris-coordinated racemic dysprosium(iii) and terbium(iii) anions
Emily Howarth, Jordan Lopez, Joseph O. Ogar, Toby J. Blundell, Hiroki Akutsu, Yasuhiro Nakazawa, Shusaku Imajo, Yoshihiko Ihara, Simon J. Coles, Peter N. Horton, Jeppe Christensen & Lee Martin, 2025, Dalton Transactions, 54(8), 3207-3215
DOI: 10.1039/d4dt03484h
Type: article
Hexacoordinate germanate metal–organic frameworks for the detection of Pb2+ ions in aqueous solution
Shouyi Tian, Peter N. Horton, Simon J. Coles, Andrew J.P. White, Paul D. Lickiss & Robert P. Davies, 2024, Journal of Materials Chemistry C, 12(33), 12847-12853
DOI: 10.1039/D4TC01700E
Type: article
Few-mode metal-free perovskite optical fiber with second-order optical nonlinearity
Hei Chit Leo Tsui, Dumitru Sirbu, Nathan Hill, Graham J. Tizzard, Pablo Docampo & Noel Healy, 2024, APL Photonics, 9(3)
DOI: 10.1063/5.0186789
Type: article
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