journal menuforthcoming articles
The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.
See also Forthcoming articles in all IUCr journals.
research papersSolvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands
The reactions of Cu(ClO4)2·6H2O and L′H in a variety of solvents have provided access to twelve solvatomorphs of the general formula [Cu(ClO4)2(LH)4]·xsolvent; the effect of the solvents on the packing of the complexes is critically discussed.
research papersOrientational and crystallographic relationships in thin films of yttrium orthoferrite on sapphire substrates
An algorithm is proposed for determining the orientational relationships and crystal unit-cell parameters of thin films using a laboratory X-ray diffractometer and stereographic projections. It is illustrated by the treatment of experimental data obtained for the yttrium orthoferrite YFeO3 films on the single crystalline sapphire (Al2O3) substrates.
research papersresearch papersA comparative study of the effect of high-pressure and low temperature on the crystal structure of lithium xanthinate hydrate
Anisotropic structural changes in crystalline lithium xanthinate hydrate on cooling to 100 K and under compression to 5.3 GPa are compared. A phase transition at ∼4 GPa was observed.
research papersSupramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid
The structures of three distinct forms (cocrystal, salt and a hybrid cocrystal of salt) of multicomponent crystals of imidazole-based drugs (metronidazole, ketoconazole and miconazole) with trithiocyanuric acid as coformer are characterized. Their supramolecular architectures reflect the interplay between different molecular species.
research papersresearch papersAssessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test
Density-functional calculations using numerical atomic orbitals and the exchange-hole dipole moment dispersion model were applied to the energy ranking stage of the seventh crystal structure prediction blind test. This methodology gave successful predictions of the experimentally isolated polymorphs as being low in energy for three of the compounds considered, and for one additional compound upon inclusion of a vibrational free-energy correction.
