Structure of a synthetic halogen sulfosalt, Cu₃Bi₂S₃I₃

Cu₃Bi₂S₃I₃ is a new halogen sulfosalt with an exceptionally high I:S ratio. Cu atoms are distributed over various closely spaced and partially occupied sites which suggests their potential mobility and ionic conduction.

Preparation, crystal structure and magnetic properties of the high-pressure phase MnReO₄ with a wolframite-type structure

The crystal structure and magnetic properties of high-pressure synthesized MnReO₄ are described and discussed in the light of the oxidation states of Mn and Re.

Local structural properties of (Mn,Fe)Nb₂O₆ from Mössbauer and X-ray absorption spectroscopy

The short-range structure of Mn_1 − xFe_xNb₂O₆ columbites has been studied by Mössbauer and X-ray absorption spectroscopies. Length scales of observed local structural heterogeneities change across the solid solution.

Structures of the ordered double perovskites Sr₂YTaO₆ and Sr₂YNbO₆

The ordered double perovskites Sr₂YTaO₆ and Sr₂YNbO₆, previously reported as having unusual triclinic structures, are shown to adopt the commonly occurring monoclinic structure in the space group P2₁/n.

Hypothetical binodal zeolitic frameworks

Hypothetical zeolitic structures containing two kinds of tetrahedral site are systematically enumerated using tiling theory and evaluated as silica polymorphs by computational chemistry methods. The structures, most of them new, are divided into 15 families, based on common topological features, and the chemical feasibility of each is estimated in terms of the correlation between lattice energy and framework density.

Modulated one-dimensional structure of [Cd(NH₃)₃Ni(CN)₄]

The crystal structure of [Cd(NH₃)₃Ni(CN)₄] has been solved and refined as an incommensurate structure in four-dimensional superspace. The dominating feature of the modulation is the incommensurate alternation between octahedrally and tetrahedrally coordinated cadmium in the electroneutral chains [—Cd(NH₃)_n—NC—Ni(CN)₂—CN—]_∞ (n alternates between 2 and 4) oriented along the a axis, in which the [Cd(NH₃)_n]²⁺ cations are linked by square-planar [Ni(CN)₄]²⁻ anions.

Remarkable features in lattice-parameter ratios of crystals. I. Orthorhombic, tetragonal and hexagonal crystals

The frequency distribution for hexagonal, tetragonal and ortho­rhombic organic, metal-organic, inorganic and bio-macromolecular crystals is analyzed as a function of the lattice-parameter ratios.

Remarkable features in lattice-parameter ratios of crystals. II. Monoclinic and triclinic crystals

The frequency distribution for monoclinic and triclinic organic, metal-organic, inorganic and bio-macromolecular crystals is analyzed as a function of the lattice-parameter ratios.

Substituent effects in bis­(arene)chromium compounds containing a CN group in the aromatic ring

The crystal structures of Cr(PhCN)₂, (PhCN)Cr(PhCH₃) and (PhCN)Cr(PhCF₃) containing a CN substituent in the aromatic rings have been determined. The effects of the substituents on the stereochemistry of the π-complexes have been analyzed.

X-ray powder diffraction structure determination of γ-butyrolactone at 180 K: phase-problem solution from the lattice energy minimization with two independent molecules

Upon cooling from 300 to 180 K, liquid γ-butyrolactone crystallizes into one of two polymorphs, BL1 (stable) and BL2 (metastable). This paper focuses on the solution/refinement of BL1 and preliminary results pertaining to BL2 are reported.

Concomitant polymorphism and a temperature-dependent phase change in (E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenyl­idene­amino]oxyacetic acid

Three polymorphic forms of (E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino]oxyacetic acid all contain hydrogen-bonded dimers, but the interactions between these dimers are all different.

Ab initio structure determination of the high-temperature phase of anhydrous caffeine by X-ray powder diffraction

The crystal structure of the high-temperature plastic phase of anhydrous caffeine was solved ab initio from the X-ray powder diffraction pattern. Rietveld refinements were achieved with rigid-body constraints.

Fine-tuning of bi­aryl dihedral angles: structural characterization of five homologous three-atom bridged bi­phenyls by X-ray crystallography

The X-ray crystal structures of five polymethoxylated 1,1′-biphenyls, each with a 2,2′-bridge of the form CH₂—X—CH₂ (X = O, N or S), provide insight into the extent to which the design of the bridge influences the degree of helicity in such biaryls. The five compounds are analogues of the alkaloid colchicine, whose tubulin-binding properties are strongly dependent on this angle.

Hydrogen-bonded aggregations of oxo-cholic acids

The crystal structures of six oxo-cholic acids are reported. Their crystal packings display a variety of supramolecular architectures related to the presence of oxidized hydroxy groups and are dominated by O—H⋯O and C—H⋯O hydrogen bonds.

Phenylene lattices

A modified choice of unit-cell vectors resolves an apparent discrepancy in the indexation of the most intense para-sexiphenyl reflections compared with those of the other known para-phenylenes.

Space group P1: an update

A new survey of the Cambridge Structural Database has uncovered 115 additional crystal structures that were described in the space group P1, but would be better described in groups of higher symmetries.