Structural building principles of complex face-centered cubic intermetallics

Common fundamental structural building principles are discussed for complex intermetallics with giant unit cells and symmetries , , , and .

CaSeO₄·0.625H₂O – water channel occupation in a bassanite related structure

CaSeO₄·0.625H₂O was synthesized under hydrothermal conditions. The crystal structure was solved by single-crystal diffraction, and thermal and vibrational properties were analysed.

Octahedral tilts, symmetry-adapted displacive modes and polyhedral volume ratios in perovskite structures

Polyhedral volume ratios in 15 tilted perovskite structures are expressed in terms of symmetry-adapted mode amplitudes and tilt angles around three pseudo-cubic axes.

Bis(μ²-2-(di­methylamino)ethoxo-N,O,O)-di(phenolato-O)ditin(II): a high-resolution single-crystal X-ray diffraction and quantum chemical study

Peculiarities of the electronic structure of bis(µ²-2-(dimethylamino)ethoxo-N,O,O)-di(phenolato-O)ditin(II) and, particularly, of the electron lone pair of tin have been investigated in the gas phase and the solid state with Bader's `Atoms in Molecules' theory.

d-Orbital orientation in a dimer cobalt complex: link to magnetic properties?

The experimental charge density was studied to explore the electronic origin of the unexpected magnetic behaviour of a cobalt molecular complex.

Deducing chemical structure from crystallographically determined atomic coordinates

An improved algorithm has been written for assigning chemical structures to incoming entries to the Cambridge Structural Database.

Conformational preference of chloro­thioformate species: molecular structure of ethyl chloro­thioformate, ClC(O)SCH₂CH₃, in the solid phase and NBO analysis

The molecular and crystal structure of crystalline ClC(O)SCH₂CH₃ was obtained by low-temperature X-ray diffraction. A joint analysis of experimental and theoretical data based on AIM theory and NBO population analysis was performed.

Determination of the crystal structure of nifedipine form C by synchrotron powder diffraction

The crystal structure of the metastable polymorph C of nifedipine [3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate] was determined by means of ab initio direct-space methods applied to synchrotron powder diffraction data. Additionally, the crystallization kinetics and thermal stability of the nifedipine system were examined in-situ.

R-free factor and experimental charge-density analysis of 1-(2′-amino­phenyl)-2-methyl-4-nitroimidazole: a crystal structure with Z′ = 2

Free R-factor calculations were used to define the optimal weights on symmetry and similarity restraints in the experimental charge-density analysis of a small organic compound with two molecules in the asymmetric unit. An anharmonic model was applied to the N atoms of the amino groups and to one nitro group in order to account for the high residual density peaks in harmonic refinement and to obtain a better charge-density model.

Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints. Corrigendum

A correction to the article by Zarychta et al. [(2011). Acta Cryst. B67, 250–262].