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Contact address

Durham University
Department of Chemistry
South Road

Tel: (+44)191-334-2004
Fax: (+44)191-334-2051


A selection of publications arising from our work are listed below:


“Experimental charge density study into C-C sigma-interactions in a Binor-S rhodium complex” H.A.Sparkes, T.Kramer, S.K.Brayshaw, J.C.Green, A.S.Weller, J.A.K.Howard. Dalton Trans. (2012), 40, 10708-10718


“Low melting molecular complexes. The structures of molecular complexes of tri- and di-chloromethanes with small ketones and 1,4-dioxane.” D. S. Yufit and J. A. K. Howard (2012) CrystEngComm 14, 2003-2008


“Masquerade: removing non-sample scattering from integrated reflection intensities” J.A.Coome, A.E.Goeta, J.A.K.Howard, M.R.Probert J.Appl.Cryst. (2012) 45, 292-298


“2,5-bis(Arylethynyl)thienyl systems: Preparation and photophysical properties.” B.A.Coombs, S.R.Rutter, A.E.Goeta, H.A.Sparkes, A.S.Batsanov, A.Beeby RSC Advances (2012), 2, 1870-1876


“Application of molybdenum bis(imido) complexes in ethylene dimerisation catalysis” W.R.H.Wright, A.S.Batsanov, A.M.Messinis, J.A.K.Howard, R.P.Tooze, M.J.Hanton, P.W.Dyer Dalton Trans. (2012), 41, 5502-5511


“Metal-adeninate vertices for the construction of an exceptionally porous metal-organic framework.” J. An, O. K. Farha, J. T. Hupp, E. Pohl, J. L. Yeh, N. L. Rosi. (2012) Nat Commun. Jan 3; 3:604


“Unusual Dinuclear and Mononuclear Cyclometalated Iridium Complexes of 2,5-Diaryl-1,3,4-oxadiazole Derivatives” Y.H.Zheng, A.S.Batsanov, M.R.Bryce Inorg.Chem. (2011), 50, 3354-3362


“Simultaneous Bridge-Localized and Mixed-Valence Character in Diruthenium Radical Cations Featuring Diethynylaromatic Bridging Ligands” M.A. Fox, B. Le Guennic, R.L. Roberts, D.A. Brue, D.S. Yufit, J.A.K. Howard, G. Manca, J.-F. Halet, F. Hartl, P.J. Low (2011) J. Am. Chem. Soc. 133, 18433–18446


 “Low-melting molecular complexes of chloroform” D. S. Yufit and J. A. K. Howard (2010) CrystEngComm, 12, 737-741

"Crystal structure of the insect neuropeptide proctolin." J. A. K. Howard, D. S. Yufit, O. V. Chetina, S. J.Teat, S. C. Capelli and P. Pattison, (2010). Org. Biomol. Chem., 8, 5110-5112.

"The XIPHOS diffraction facility for extreme sample conditions." M. R. Probert, C. M. Robertson, J. A. Coome, J. A. K. Howard, B. C. Michell and A. E. Goeta, (2010). J. Appl. Cryst., 43, 1415-1418.

"Studying the Origin of the Antiferromagnetic to Spin-Canting Transition in the beta-p-NCC6F4CNSSN Molecular Magnet." M. Deumal, J. M. Rawson, A. E. Goeta, J. A. K. Howard, R. C. B. Copley, M. A. Robb and J. J. Novoa, (2010). Chem. Eur. J., 16(9), 2741-2750.

"Elucidation of Structure and Dynamics in Solid Cctafluoronaphthalene from Combined NMR, Diffraction and Molecular Dynamics Studies." A. J. Ilott, S. Palucha, A. S. Batsanov, M. R. Wilson and P. Hodgkinson,(2010). JACS, 132, 5179-5185.

"The Effect of Fluorinated Aryl Substituents on the Crystal Structures of 1,2,3,5-dithiadiazolyl Radicals." C. S. Clarke, D. A. Haynes, J. N. B. Smith, A. S. Batsanov, J. A. K. Howard, S. I. Pascu and J. M. Rawson,(2010). CrystEngComm, 12, 172-185.

"Crystallographic Elucidation of Purely Structural, Thermal and Light-Induced Spin Transitions in an Iron(II) Binuclear Complex." A. Kaiba, H. J. Shepherd, D. Fedaoui, P. Rosa, A. E. Goeta, N. Rebbani, J. F. Létard and P. Guionneau, (2010). Dalton Trans., 39, 2910-2918.

"Supramolecular Dimers of Copper(II) Complexes Resulting from Designed Host-Guest Interactions." M. Nayak, S. Sarkar, P. Lemoine, S. Sasmal, R. Koner, H. A. Sparkes, J. A. K. Howard and S. Mohanta, (2010). Eur. J. Inorg. Chem., 5, 744-752.

"Olex2: A Complete Structure Solution, Refinement and Analysis Program." O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, (2009). J. Appl. Cryst., 42, 339-341.

"Pressure-induced Cooperative Bond Rearrangement in a Zinc Imidazolate Framework: A High-Pressure Single-Crystal X-Ray Diffraction Study." E. C. Spencer, R. J. Angel, N. R. Ross, B. E. Hanson and J. A. K. Howard, (2009). JACS, 131, 4022-4026.

"Refractive Indices for Molecular Crystals from the Response of X-ray Constrained Hartree-Fock Wavefunctions." D. Jayatilaka, P. Munshi, M. J. Turner, J. A. K. Howard and M. A. Spackman, (2009). Phys. Chem. Chem. Phys., 11, 7209-7218.

"Alkyl Dehydrogenation in a Rh(I) Complex via an Isolated Agostic Intermediate." A. B. Chaplin, A. I. Poblador-Bahamonde, H. A. Sparkes, J. A. K. Howard, S. A. Macgreor and A. S. Weller, (2009). ChemComm, 2, 244-246.

"Metamagnetism in a pi-Stacked bis-dithiazolyl Radical." S. M. Winter, K. Cvrkalj, P. A. Dube, C. M. Robertson, M. R. Probert, J. A. K. Howard and R. T. Oakley, (2009). Chem. Comm., 47, 7306-7308.

"Structural, Spectroscopic, Electrochemical and Computational Studies of C,C'-diaryl-ortho-carboranes, 1-(4-XC6H4)-2-Ph-1,2-C2 B10H10(X = H, F, OMe, NMe2, NH2, OH and O-)." M. A. Fox, C. Nervi, A. Crivello, A. S. Batsanov, J. A. K. Howard, K. Wade and P. J. Low, (2009). J. Solid State Electrochemistry, 13, 1483-1495.

"Role of the Hydrogen Bonds in Nitroanilines Aggregation: Charge Density Study of m-nitroaniline." C.G. Pozzi, A. Fantoni, G. Punte and A. E. Goeta, (2009). Chem. Phys., 358, 68-74.

"Trans-cinnamic Acid and Coumarin-3-carboxylic Acid: Experimental Charge-Density Studies to Shed Light on [2+2] Cycloaddition Reactions." J. A. K. Howard, M. F. Mahon, P. R. Raithby and H. A. Sparkes (2009). Acta Cryst., B65(2), 230-237.

"Structural-Magnetic Correlations on the First Dinuclear Spin Crossover d4 system." A. E. Goeta, J. A. K. Howard, A. K. Hughes, D. O'Hare and R. C. B.Copley, (2007). J. Mat. Chem., 17(5), 485-492.

"[Rh(C7H8)(PPh3)Cl]: An Experimental Charge-Density Study." H. A. Sparkes, S. K. Brayshaw, A. S. Weller and J. A. K. Howard, (2008). Acta Cryst., B64(5), 550-557.

"Simple Pressure Cell for Single-Crystal X-ray Crystallography." D. S. Yufit and J. A. K. Howard, (2005). J. Appl. Cryst., 38, 583-586.

"Gas Adsorption Sites in a Large Pore Metal Organic Framework." J. L. C. Rowsell, E. C. Spencer, J. Eckert, J. A. K.Howard and O. M Yaghi, (2005). Science, 309, 1350-1354.

"[Cu2{1,4-bis[(3-methyl-2-pyridyl)amino]-phthalazine-H} (N3)3] at 40K." A. E. Goeta, L. K. Thompson, C. L. Sheppard, S. S. Tandon, C. W. Lehmann, J. Cosier, C. Webster and J. A. K Howard, (1999). Acta Cryst, C55, 1243-1246.

"The Fddd Four-circle Diffractometer for Single-Crystal X-ray Studies at Temperatures down to 9K." R. C. B. Copley, A. E. Goeta, C. W. Lehmann, J. C. Cole, D. S. Yufit, J. A. K. Howard and J. M. Archer, (1997). J. Appl. Cryst., 30, 413-417.