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The following articles are a selection of those recently accepted for publication in IUCrJ.
See also Forthcoming articles in all IUCr journals.
research papersAccurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement
Accurate crystal structures of H2O, D2O and mixed (50%H2O/50%D2O) ice VI obtained by Hirshfeld atom refinement (HAR) of high-pressure single-crystal synchrotron and laboratory X-ray diffraction data are presented. It was possible to obtain O—H bond lengths and anisotropic displacement parameters for disordered hydrogen atoms which are in good agreement with the corresponding results of single-crystal neutron diffraction data. These results show that HAR combined with X-ray diffraction can compete with neutron diffraction in detailed studies of polymorphic forms of ice and crystals of other hydrogen-rich compounds.
research papersresearch papersComplementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature
We describe determination of the structure of the multifunctional globin dehaloperoxidase determined by multiple room temperature methods. We compare structures obtained by serial femtosecond crystallography, serial synchrotron crystallography, neutron diffraction and serial Laue crystallography and contrast two oxidation states of the enzyme.
research papersMetal-free enantiomorphic perovskite [dabcoH2]2+[H3O]+Br3− and its one-dimensional polar polymorph
A metal-free and ammonium-free perovskite ABBr3− (where A=1,4-diazabicyclo[2.2.2]octane dication and B=H3O+) has been obtained in two forms: polymorph α with corner-sharing, and polymorph β with face-sharing octahedra [H3O+]Br6.
research papersresearch papersSelf-transformation of solid CaCO3 microspheres into core-shell and hollow hierarchical structures revealed by coherent X-ray diffraction tomography
Coherent X-ray diffraction imaging and 3D X-ray fluorescence were used to visualize in 3D the self-transformation of polycrystalline microspheres of calcium carbonate into hollow and core-shell microspheroid hierarchical structures.
