Staff profile

Single Crystal X-ray Crystallography

The group is led by Professor Judith A. K. Howard and has a wide range of materials-based research interests. These include experimental charge density analysis, in-situ crystallisation of liquids, ultra-low temperature crystallography, high pressure crystallography, software development, solid-state reactions the study of non-linear optical materials and magnetically interesting materials. In addition,Dr. D.S.Yufit is the contact point for the departmental crystallography service, which is run with the help of all members of the group. Commercial work can also be undertaken.

http://www.dur.ac.uk/crystallography.group/

Journal Article

• Dual phosphorescent emissions from conformers of iridium complex rotors.
  
  Hsu, Y.-T., Bhagani, C., Aguilar, J. A., Fox, M. A., Yufit, D., Davidson, R., & Beeby, A. (2024). Dual phosphorescent emissions from conformers of iridium complex rotors. Dalton Transactions, 53(43), 17518-17524. https://doi.org/10.1039/D4DT02321H
• Light Activated Release of Nitrile Ligands from trans -Ru(L)(PPh 3 ) 2 (nitrile) Complexes
  
  Davidson, R. J., Hsu, Y.-T., Yufit, D. S., & Beeby, A. (2024). Light Activated Release of Nitrile Ligands from trans -Ru(L)(PPh 3 ) 2 (nitrile) Complexes. ACS Omega, 9(31), 34098-34105. https://doi.org/10.1021/acsomega.4c04917
• Scrolling in Supramolecular Gels: A Designer’s Guide
  
  Jones, C. D., Kershaw Cook, L. J., Slater, A. G., Yufit, D. S., & Steed, J. W. (2024). Scrolling in Supramolecular Gels: A Designer’s Guide. Chemistry of Materials, 36(6), 2799-2809. https://doi.org/10.1021/acs.chemmater.3c03013
• Connectivity-Dependent Conductance of 2,2′-Bipyridine-Based Metal Complexes
  
  Chelli, Y., Ferri, N., Vezzoli, A., Davidson, R. J., Morris, J., Nichols, R. J., Higgins, S. J., Sangtarash, S., Sadeghi, H., Yufit, D. S., & Beeby, A. (2023). Connectivity-Dependent Conductance of 2,2′-Bipyridine-Based Metal Complexes. ACS Omega, 8(51), 48958-48965. https://doi.org/10.1021/acsomega.3c06555
• Single-Molecule Conductance Behavior of Molecular Bundles
  
  Bara-Estaún, A., Planje, I. J., Almughathawi, R., Naghibi, S., Vezzoli, A., Milan, D. C., Lambert, C., Martin, S., Cea, P., Nichols, R. J., Higgins, S. J., Yufit, D. S., Sangtarash, S., Davidson, R. J., & Beeby, A. (2023). Single-Molecule Conductance Behavior of Molecular Bundles. Inorganic Chemistry, 62(51), 20940-20947. https://doi.org/10.1021/acs.inorgchem.3c01943
• Platinum(II) Complexes of Nonsymmetrical NCN-Coordinating Ligands: Unimolecular and Excimeric Luminescence Properties and Comparison with Symmetrical Analogues
  
  Salthouse, R. J., Sil, A., Gildea, L. F., Yufit, D. S., & Williams, J. A. G. (2023). Platinum(II) Complexes of Nonsymmetrical NCN-Coordinating Ligands: Unimolecular and Excimeric Luminescence Properties and Comparison with Symmetrical Analogues. Inorganic Chemistry, 62(31), 12356-12371. https://doi.org/10.1021/acs.inorgchem.3c01439
• Control of Dynamic sp3-C Stereochemistry
  
  Bismillah, A., Johnson, T., Hussein, B., Turley, A., Saha, P., Wong, H., Aguilar, J., Yufit, D., & McGonigal, P. (2023). Control of Dynamic sp3-C Stereochemistry. Nature Chemistry, 15(5), 615-624. https://doi.org/10.1038/s41557-023-01156-7
• HFO‐1234yf as a CF3 Building Block: Synthesis of Trifluoromethyl Quinoline and Chromene Derivatives from Trifluoromethyl‐ynones
  
  Marsh, T. G., Santambrogio, A., Murray, B. J., Boulton, L. T., Aguilar, J. A., Yufit, D. S., Sandford, G., & Brittain, W. D. (2023). HFO‐1234yf as a CF3 Building Block: Synthesis of Trifluoromethyl Quinoline and Chromene Derivatives from Trifluoromethyl‐ynones. European Journal of Organic Chemistry, 26(11), Article e202300058. https://doi.org/10.1002/ejoc.202300058
• Tuning Emission Lifetimes of Ir(C^N)2(acac) Complexes with Oligo(phenyleneethynylene) Groups
  
  Davidson, R., Hsu, Y.-T., Fox, M. A., Aguilar, J. A., Yufit, D., & Beeby, A. (2023). Tuning Emission Lifetimes of Ir(C^N)2(acac) Complexes with Oligo(phenyleneethynylene) Groups. Inorganic Chemistry, 62(6), 2793-2805. https://doi.org/10.1021/acs.inorgchem.2c03934
• Platinum(IV) Complexes with Tridentate, NNC-Coordinating Ligands: Synthesis, Structures, and Luminescence
  
  Dikova, Y. M., Yufit, D. S., & Williams, J. G. (2023). Platinum(IV) Complexes with Tridentate, NNC-Coordinating Ligands: Synthesis, Structures, and Luminescence. Inorganic Chemistry, 62(4), 1306-1322. https://doi.org/10.1021/acs.inorgchem.2c04116
• Vapor Sorption and Halogen-Bond-Induced Solid-Form Rearrangement of a Porous Pharmaceutical
  
  Andrews, J. L., Yufit, D. S., McCabe, J. F., Fox, M. A., & Steed, J. W. (2023). Vapor Sorption and Halogen-Bond-Induced Solid-Form Rearrangement of a Porous Pharmaceutical. Crystal Growth & Design, 23(4), 2628-2633. https://doi.org/10.1021/acs.cgd.2c01464
• Rupturing aromaticity by periphery overcrowding
  
  Saha, P. K., Mallick, A., Turley, A. T., Bismillah, A. N., Danos, A., Monkman, A. P., Avestro, A.-J., Yufit, D. S., & McGonigal, P. R. (2023). Rupturing aromaticity by periphery overcrowding. Nature Chemistry, 15(4), 516-525. https://doi.org/10.1038/s41557-023-01149-6
• Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III)
  
  Thompson, S. Y., Devenney, L. A., Yufit, D. S., & Evans, J. S. (2023). Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III). Crystal Growth & Design, 23(4), 2860-2869. https://doi.org/10.1021/acs.cgd.3c00017
• Designer Gelators for the Crystallization of a Salt Active Pharmaceutical Ingredient─Mexiletine Hydrochloride
  
  Andrews, J. L., Kennedy, S. R., Yufit, D. S., McCabe, J. F., & Steed, J. W. (2022). Designer Gelators for the Crystallization of a Salt Active Pharmaceutical Ingredient─Mexiletine Hydrochloride. Crystal Growth and Design, 22(11), 6775-6785. https://doi.org/10.1021/acs.cgd.2c00925
• Excimer or aggregate? Near infrared electro- and photoluminescence from multimolecular excited states of N^C^N-coordinated platinum(ii) complexes
  
  Pander, P., Sil, A., Salthouse, R. J., Harris, C. W., Walden, M. T., Yufit, D. S., Williams, J. G., & Dias, F. B. (2022). Excimer or aggregate? Near infrared electro- and photoluminescence from multimolecular excited states of N^C^N-coordinated platinum(ii) complexes. Journal of Materials Chemistry C, 10(40), 15084-15095. https://doi.org/10.1039/d2tc01511k
• Integral Role of Water in the Solid-State Behavior of the Antileishmanial Drug Miltefosine
  
  Hall, A. V., Gostick, I. E., Yufit, D. S., Marchant, G. Y., Kirubakaran, P., Madu, S. J., Li, M., Steel, P. G., & Steed, J. W. (2022). Integral Role of Water in the Solid-State Behavior of the Antileishmanial Drug Miltefosine. Crystal Growth and Design, 22(10), 6262-6266. https://doi.org/10.1021/acs.cgd.2c00843
• Divergent Approach for Tris-Heteroleptic Cyclometalated Iridium Complexes Using Triisopropylsilylethynyl-Substituted Synthons
  
  Edkins, R. M., Hsu, Y.-T., Fox, M. A., Yufit, D., Beeby, A., & Davidson, R. J. (2022). Divergent Approach for Tris-Heteroleptic Cyclometalated Iridium Complexes Using Triisopropylsilylethynyl-Substituted Synthons. Organometallics, 41(17), 2487-2493. https://doi.org/10.1021/acs.organomet.2c00292
• From Phosphorescence to Delayed Fluorescence in One Step: Tuning Photophysical Properties by Quaternisation of an sp2-Hybridised Nitrogen Atom
  
  Klimash, A., Prlj, A., Yufit, D., Mallick, A., Curchod, B., McGonigal, P., Skabara, P., & Etherington, M. (2022). From Phosphorescence to Delayed Fluorescence in One Step: Tuning Photophysical Properties by Quaternisation of an sp2-Hybridised Nitrogen Atom. Journal of Materials Chemistry C, 10(25), 9484-9491. https://doi.org/10.1039/d2tc01737g
• Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways
  
  Turley, A., Saha, P., Danos, A., Bismillah, A., Monkman, A., Yufit, D., Curchod, B., Etherington., M., & McGonigal, P. (2022). Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways. Angewandte Chemie International Edition, 61(24), Article e202202193. https://doi.org/10.1002/anie.202202193
• The “Magic Linker”: Highly Effective Gelation from Sterically Awkward Packing
  
  Smith, J. P., Yufit, D. S., McCabe, J. F., & Steed, J. W. (2022). The “Magic Linker”: Highly Effective Gelation from Sterically Awkward Packing. Crystal Growth and Design, 22(3), 1914-1921. https://doi.org/10.1021/acs.cgd.1c01470
• Luminescent bis-tridentate iridium(III) complexes: Overcoming the undesirable reactivity of trans-disposed metallated rings using –N^N^N–coordinating bis(1,2,4-triazolyl)pyridine ligands
  
  Walden, M. T., Yufit, D. S., & Williams, J. G. (2022). Luminescent bis-tridentate iridium(III) complexes: Overcoming the undesirable reactivity of trans-disposed metallated rings using –N^N^N–coordinating bis(1,2,4-triazolyl)pyridine ligands. Inorganica Chimica Acta, 532, Article 120737. https://doi.org/10.1016/j.ica.2021.120737
• Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide
  
  Chambers, L. I., Yufit, D. S., Fox, M. A., Musa, O. M., & Steed, J. W. (2022). Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide. Chemical Communications, 58(1), 80-83. https://doi.org/10.1039/d1cc06047c
• The Role of the Fused Ring in Bicyclic Triazolium Organocatalysts: Kinetic, X-ray, and DFT Insights
  
  Zhu, J., Moreno, I., Quinn, P., Yufit, D. S., Song, L., Young, C. M., Duan, Z., Tyler, A. R., Waddell, P. G., Hall, M. J., Probert, M. R., Smith, A. D., & O’Donoghue, A. C. (2022). The Role of the Fused Ring in Bicyclic Triazolium Organocatalysts: Kinetic, X-ray, and DFT Insights. Journal of Organic Chemistry, 87(6), 4241-4253. https://doi.org/10.1021/acs.joc.1c03073
• Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes: influencing aggregation with the ancillary ligand X
  
  Salthouse, R. J., Pander, P., Yufit, D. S., Dias, F. B., & Williams, J. G. (2022). Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes: influencing aggregation with the ancillary ligand X. Chemical Science, 13(45), 13600-13610. https://doi.org/10.1039/d2sc05023d
• Highly Thermally Resistant Bisamide Gelators as Pharmaceutical Crystallization Media
  
  Torres-Moya, I., Sánchez, A., Saikia, B., Yufit, D. S., Prieto, P., Carrillo, J. R., & Steed, J. W. (2022). Highly Thermally Resistant Bisamide Gelators as Pharmaceutical Crystallization Media. Gels, 9(1), Article 26. https://doi.org/10.3390/gels9010026
• Understanding the Interaction of Gluconamides and Gluconates with Amino Acids in Hair Care
  
  Chambers, L. I., Yufit, D. S., Musa, O. M., & Steed, J. W. (2022). Understanding the Interaction of Gluconamides and Gluconates with Amino Acids in Hair Care. Crystal Growth and Design, 22(10), 6190-6200. https://doi.org/10.1021/acs.cgd.2c00753
• Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride
  
  Andrews, J. L., Nilsson Lill, S. O., Freitag-Pohl, S., Apperley, D. C., Yufit, D. S., Batsanov, A. S., Mulvee, M. T., Edkins, K., McCabe, J. F., Berry, D. J., Probert, M. R., & Steed, J. W. (2021). Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride. Crystal Growth & Design, 21(12), 7150-7167. https://doi.org/10.1021/acs.cgd.1c01009
• Synthesis, structures and luminescence properties of N^C^N-coordinated platinum(II) complexes based on an anthracene core: a red shift and a twist
  
  Wood, E. A., Gildea, L. F., Yufit, D. S., & Williams, J. G. (2021). Synthesis, structures and luminescence properties of N^C^N-coordinated platinum(II) complexes based on an anthracene core: a red shift and a twist. Polyhedron, 207, Article 115401. https://doi.org/10.1016/j.poly.2021.115401
• Carborane photochromism: A fatigue resistant carborane switch
  
  Li, C., Aldred, M. P., Harder, R. A., Chen, Y., Yufit, D. S., Zhu, M.-Q., & Fox, M. A. (2021). Carborane photochromism: A fatigue resistant carborane switch. Chemical Communications, 57(74), 9466-9469. https://doi.org/10.1039/d1cc03248h
• Enantioselective synthesis of ammonium cations
  
  Walsh, M. P., Phelps, J. M., Lennon, M. E., Yufit, D. S., & Kitching, M. O. (2021). Enantioselective synthesis of ammonium cations. Nature, 597(7874), 70-76. https://doi.org/10.1038/s41586-021-03735-5
• Alkali Metal Salts of 10,12-Pentacosadiynoic Acid and Their Dosimetry Applications
  
  Hall, A. V., Musa, O. M., Hood, D. K., Apperley, D. C., Yufit, D. S., & Steed, J. W. (2021). Alkali Metal Salts of 10,12-Pentacosadiynoic Acid and Their Dosimetry Applications. Crystal Growth and Design, 21(4), 2416-2422. https://doi.org/10.1021/acs.cgd.1c00031
• Interplay between spin crossover and proton migration along short strong hydrogen bonds
  
  Jornet-Mollá, V., Giménez-Saiz, C., Cañadillas-Delgado, L., Yufit, D. S., Howard, J. A., & Romero, F. M. (2021). Interplay between spin crossover and proton migration along short strong hydrogen bonds. Chemical Science, 12(3), 1038-1053. https://doi.org/10.1039/d0sc04918b
• A reversible hydrogen‐bond isomerization triggered by an abrupt spin crossover near room temperature
  
  Jornet-Mollá, V., Giménez-Saiz, C., Yufit, D. S., Howard, J. A., & Romero, F. M. (2021). A reversible hydrogen‐bond isomerization triggered by an abrupt spin crossover near room temperature. Chemistry - A European Journal, 27(2), 740-750. https://doi.org/10.1002/chem.202003654
• Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals
  
  Hall, A. V., Yufit, D. S., Zhang, Y., Musa, O. M., & Steed, J. W. (2021). Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals. Supramolecular Chemistry, 33(10). https://doi.org/10.1080/10610278.2022.2117623
• Synthesis and structural characterization of cocrystals of isoniazid and cinnamic acid derivatives
  
  Mashhadi, S. M. A., Yufit, D., Liu, H., Hodgkinson, P., & Yunus, U. (2020). Synthesis and structural characterization of cocrystals of isoniazid and cinnamic acid derivatives. Journal of Molecular Structure, 1219, Article 128621. https://doi.org/10.1016/j.molstruc.2020.128621
• HFO-1234yf as a CF3-building block: Synthesis and Chemistry of CF­3-ynones
  
  Murray, B. J., Marsh, T. G., Yufit, D. S., Fox, M. A., Harsanyi, A., Boulton, L. T., & Sandford, G. (2020). HFO-1234yf as a CF3-building block: Synthesis and Chemistry of CF­3-ynones. European Journal of Organic Chemistry, 2020(39), 6236-6244. https://doi.org/10.1002/ejoc.202001071
• Revealing Resonance Effects and Intramolecular Dipole Interactions in the Positional Isomers of Benzonitrile-Core Thermally Activated Delayed Fluorescence Materials
  
  Kukhta, N., Higginbotham, H., Matulaitis, T., Danos, A., Bismillah, A., Haase, N., Etherington, M., Yufit, D., McGonigal, P., Gražulevičius, J., & Monkman, A. (2019). Revealing Resonance Effects and Intramolecular Dipole Interactions in the Positional Isomers of Benzonitrile-Core Thermally Activated Delayed Fluorescence Materials. Journal of Materials Chemistry C Materials for Optical and Electronic Devices, 7(30), 9184-9194. https://doi.org/10.1039/c9tc02742d
• A spectroscopic and computationally minimal approach to the analysis of charge transfer processes in conformationally fluxional mixed‐valence and hetero‐bimetallic complexes
  
  Low, P. J., Gückel, S., Gluyas, J. B., Eaves, S. G., Safari, P., Yufit, D. S., Sobolev, A. N., & Kaupp, M. (2019). A spectroscopic and computationally minimal approach to the analysis of charge transfer processes in conformationally fluxional mixed‐valence and hetero‐bimetallic complexes. Chemistry - A European Journal, 25(37), 8837-8853. https://doi.org/10.1002/chem.201901200
• Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting
  
  Vonci, M., Mason, K., Neil, E. R., Yufit, D. S., McInnes, E. J., Parker, D., & Chilton, N. F. (2019). Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting. Inorganic Chemistry, 58(9), 5733-5745. https://doi.org/10.1021/acs.inorgchem.9b00060
• Shape-Selective Crystallisation of Fluxional Carbon Cages
  
  Bismillah, A., Sturala, J., Chapin, B., Yufit, D., Hodgkinson, P., & McGonigal, P. (2018). Shape-Selective Crystallisation of Fluxional Carbon Cages. Chemical Science, 9(46), 8631-8636. https://doi.org/10.1039/c8sc04303e
• Supramolecular gelation as the first stage in Ostwald’s rule
  
  Andrews, J. L., Pearson, E., Yufit, D. S., Steed, J. W., & Edkins, K. (2018). Supramolecular gelation as the first stage in Ostwald’s rule. Crystal Growth and Design, 18(12), 7690-7700. https://doi.org/10.1021/acs.cgd.8b01539
• Highly Linearized Twisted Iridium(III) Complexes
  
  Davidson, R., Hsu, Y.-T., Griffiths, G. C., Li, C., Yufit, D., Pal, R., & Beeby, A. (2018). Highly Linearized Twisted Iridium(III) Complexes. Inorganic Chemistry, 57(22), 14450-14462. https://doi.org/10.1021/acs.inorgchem.8b02818
• Conductance of ‘bare-bones’ tripodal molecular wires
  
  Davidson, R. J., Milan, D. C., Al-Owaedi, O. A., Ismael, A. K., Nichols, R. J., Higgins, S. J., Lambert, C. J., Yufit, D. S., & Beeby, A. (2018). Conductance of ‘bare-bones’ tripodal molecular wires. RSC Advances, 8(42), 23585-23590. https://doi.org/10.1039/c8ra01257a
• Chiral transcription in self-assembled tetrahedral Eu4L6 chiral cages displaying sizable circularly polarized luminescence
  
  Yeung, C.-T., Yim, K.-H., Wong, H.-Y., Pal, R., Lo, W.-S., Yan, S.-C., Yee-Man Wong, M., Yufit, D., Smiles, D. E., McCormick, L. J., Teat, S. J., Shuh, D. K., Wong, W.-T., & Law, G.-L. (2017). Chiral transcription in self-assembled tetrahedral Eu4L6 chiral cages displaying sizable circularly polarized luminescence. Nature Communications, 8(1), Article 1128. https://doi.org/10.1038/s41467-017-01025-1
• In situ laser irradiation setup for a Bruker three-circle goniometer
  
  Yufit, D. S. (2017). In situ laser irradiation setup for a Bruker three-circle goniometer. Journal of Applied Crystallography, 50(5), 1556-1558. https://doi.org/10.1107/s1600576717012067
• Insulated molecular wires: inhibiting orthogonal contacts in metal complex based molecular junctions
  
  Al-Owaedi, O. A., Bock, S., Milan, D. C., Oerthel, M.-C., Inkpen, M. S., Yufit, D. S., Sobolev, A. N., Long, N. J., Albrecht, T., Higgins, S. J., Bryce, M. R., Nichols, R. J., Lambert, C. J., & Low, P. J. (2017). Insulated molecular wires: inhibiting orthogonal contacts in metal complex based molecular junctions. Nanoscale, 9(28), 9902-9912. https://doi.org/10.1039/c7nr01829k
• Exploring the Chemistry and Photophysics of Substituted Picolinates Positional Isomers in Iridium(III) Bisphenylpyridine Complexes
  
  Davidson, R., Hsu, Y.-T., Bhagani, C., Yufit, D., & Beeby, A. (2017). Exploring the Chemistry and Photophysics of Substituted Picolinates Positional Isomers in Iridium(III) Bisphenylpyridine Complexes. Organometallics, 36(15), 2727-2735. https://doi.org/10.1021/acs.organomet.7b00179
• Triphenylide-Based Molecular Solid—A New Candidate for a Quantum Spin-Liquid Compound
  
  Štefančič, A., Klupp, G., Knaflič, T., Yufit, D. S., Tavčar, G., Potočnik, A., Beeby, A., & Arčon, D. (2017). Triphenylide-Based Molecular Solid—A New Candidate for a Quantum Spin-Liquid Compound. Journal of Physical Chemistry C, 121(27), 14864-14871. https://doi.org/10.1021/acs.jpcc.7b02763
• Pyridylphosphinate Metal Complexes: Synthesis, Structural Characterisation and Biological Activity
  
  Cross, J., Gallagher, N., Gill, J., Jain, M., McNeillis, A., Rockley, K., Tscherny, F., Wirszycz, N., Yufit, D., & Walton, J. (2016). Pyridylphosphinate Metal Complexes: Synthesis, Structural Characterisation and Biological Activity. Dalton Transactions, 45(32), 12807-12813. https://doi.org/10.1039/c6dt01264g
• Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform
  
  Yufit, D., & Fox, M. (2016). Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform. Structural Chemistry, 27(1), 9-15. https://doi.org/10.1007/s11224-015-0620-x
• Characterization of Polymorphs and Solvates of Terbutaline Sulfate
  
  Harris, R., Hodgkingson, P., Larsson, T., Muruganantham, A., Ymen, I., Yufit, D., & Zorin, V. (2008). Characterization of Polymorphs and Solvates of Terbutaline Sulfate. Crystal Growth and Design, 8(1), 80-90. https://doi.org/10.1021/cg700840j