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 papersSubstitutional/positional disorder of biguanide and guanylurea in a stable 3-D network in the structure of a double/triple salt decavanadate complex [(Bg)(HV10O285−)]0.4[(HGU+)(V10O286−)]0.6 (H2Met2+)2(H3O+)·8H2O
In a new example of a previously reported charge-stabilized framework involving diprotonated metformin, decavanadate, and waters of hydration, monoprotonated guanylurea and biguanide are substitutionally disordered in the 3-D network's spaces. This disorder necessitates two charge balance situations in the network. Biguanide has seven concerted hydrogen-bonds to the decavanadate anion, suggesting a biguanide-decavanadate synthon similarto the previously reported guanylurea-decavanadate synthon.
research papersNew insights into the magnetism and magnetic structure of LuCrO3 perovskite
The magnetic structure of LuCrO3 has G-type antiferromagnetic ordering, with Cr3+ moments approximately aligned along the b axis, and a subtle canting along the c direction. The Néel temperature increases from 112.6 K to 116.0 K upon external pressure (up to 1.45 GPa).
scientific commenttopical reviewImportance of powder diffraction raw data archival in a curated database for materials science applications
Powder diffraction finds application in phase identification, quantitative analysis and microstructure characterization. Conventional d-spacing and relative intensity data found in the Powder Diffraction File database are enhanced with the inclusion of raw diffraction data, especially in characterizing samples with poor crystallinity, disorder, and interesting microstructure.
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 12 solvatomorphs of the general formula [Cu(ClO4)2(LH)4]·x(solvent); 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 yttrium orthoferrite YFeO3 films on single crystalline sapphire (Al2O3) substrates.
research papersContrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction
The conformational energies and crystal energy landscapes for molecules XXXI and XXXII from the seventh blind test of crystal structure prediction are investigated with a variety of electronic structure methods. Whereas molecule XXXI can be modeled relatively straightforwardly, molecule XXXII proves challenging even for state-of-the-art quantum chemistry techniques.
