issue contents

ISSN: 2052-5206

October 2015 issue

Highlighted illustration

Cover illustration: Comparison of the intramolecular and intermolecular bonding in a discrete CuII dimer as obtained from charge-density distribution and the Hirshfeld surface analysis [see Vologzhanina et al. (2015). Acta Cryst. B71, 543-554]. The closest neighbours and the Hirshfeld surface of the complex are shown, along with the experimental static deformation density map in the equatorial plane of the CuII centres.

research papers

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The incommensurate modulated crystal structures of Sr3B2 + xSi1 − xO8 − x/2 solid solutions in the Sr3B2SiO8–Sr2B2O5 section are described in (3 + 2)-dimensional space. Orientation preferences of the BO3 units lead to a strong anisotropy of thermal expansion.

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The novel compound Cs2CuAl4O8 was synthesized from a phosphate flux and its structure was determined from single-crystal X-ray diffraction data; topological relations with zeolite-like phases are discussed. The quantum ground state of this compound is gapped spin liquid.

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This article explores gradient tree boosting based machine learning methods for classifying whether a particular ABO3 chemistry forms a perovskite or non-perovskite structured solid. A 95% test set classification accuracy is shown to be achieved for the best performing feature set.

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The crystal structure of two new natural Bi oxysulfates with the formula Bi14O16(SO4)5 and Bi30O33(SO4)9(AsO4)2 from the high-temperature fumarole deposit of the La Fossa crater at Vulcano (Aeolian Islands, Italy) has been solved and refined from X-ray single-crystal diffraction data. Both the structures can be properly described in terms of oxo-centered OBi4 tetrahedra.

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Three Fe-PNP pincer complexes crystallize as order–disorder (OD) polytypes and are therefore systematically twinned.

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This paper describes how the crystalline state photochromic properties changed depending on the bond flexibility and size of the alkyl groups at the non-aromatic alkylidene moiety of 3-furylfulgides. Results obtained revealed clearly that fulgide with a large and flexible alkylidene group showed much better photochromic properties due to more space available around the reactive area and bond flexibility which can reduce the strain built up in the C-isomer and nearby lattice by obtaining different conformations.

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Peculiarities of intra- and intermolecular bonding and magnetic properties of bis(chloro-(μ2-5-(1-(hydroxyimino)ethyl)pyrazol-1-ide)-pyridine-copper(II)) were investigated.

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The crystal structure of the new mineral FeCrO3 has been determined. The single crystal studied belongs to the space group R \overline{3} and the structure refinement shows an ordered cation distribution, consistent with the ilmenite structural type.

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Published bond-valence parameters for cation–oxygen bonds are evaluated with regard to their agreement with the valence-sum rule, and new bond-valence parameters are derived for 135 cations bonded to oxygen.

book reviews

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