David A Keen

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We show that silver(I) hexacyanocobaltate(III), Ag3[Co(CN)6], exhibits positive and negative thermal expansion an order of magnitude greater than that seen in other crystalline materials. This framework material expands along one set of directions at a rate comparable to the most weakly bound solids known. By flexing like lattice fencing, the framework(More)
HIV-1 protease is an important target for the development of antiviral inhibitors to treat AIDS. A room-temperature joint X-ray/neutron structure of the protease in complex with clinical drug amprenavir has been determined at 2.0 Å resolution. The structure provides direct determination of hydrogen atom positions in the enzyme active site. Analysis of the(More)
Local structure in the colossal thermal expansion material Ag3[Co(CN)6] is studied here using a combination of neutron total scattering and reverse Monte Carlo (RMC) analysis. We show that the large thermal variations in cell dimensions occur with minimal distortion of the [Co(CN)6] coordination polyhedra, but involve significant flexing of the Co–CN–Ag–NC–(More)
PbZr(1-x)Ti(x)O3 (PZT) is one of the most important and widely used piezoelectric materials. The study of its local and average structures is of fundamental importance in understanding the origin of its high-performance piezoelectricity. Pair distribution function analysis and Rietveld refinement have been carried out to study both the short- and long-range(More)
Conversion of aldo to keto sugars by the metalloenzyme D-xylose isomerase (XI) is a multistep reaction that involves hydrogen transfer. We have determined the structure of this enzyme by neutron diffraction in order to locate H atoms (or their isotope D). Two studies are presented, one of XI containing cadmium and cyclic D-glucose (before sugar ring opening(More)
A new approach to the reverse Monte Carlo analysis of total scattering data from polycrystalline materials is presented. The essential new feature is the incorporation of an explicit analysis of the Bragg peaks using a profile refinement, taking account of the instrument resolution function. Other new features including fitting data from magnetic materials,(More)
ZIF-4, a metal-organic framework (MOF) with a zeolitic structure, undergoes a crystal-amorphous transition on heating to 300 degrees C. The amorphous form, which we term a-ZIF, is recoverable to ambient conditions or may be converted to a dense crystalline phase of the same composition by heating to 400 degrees C. Neutron and x-ray total scattering data(More)
We report the rapid amorphization of the prototypical substituted zeolitic imidazolate framework, ZIF-8, by ball-milling. The resultant amorphous ZIF-8 (a(m)ZIF-8) possesses a continuous random network (CRN) topology with a higher density and a lower porosity than its crystalline counterpart. A decrease in thermal stability upon amorphization is also(More)