issue contents

ISSN: 2052-5206

October 2018 issue

Highlighted illustration

Cover illustration: Structural layers of bornite (Cu5FeS4) projected along [001], with selected cationic sites labelled, see Alberto Martinelli et al. [(2018). Acta Cryst. B74, 405-415].

scientific commentaries

link to html
Single-crystal diffraction studies yield information on the complex motions involved in phase transitions in molecular crystals. There is reason to believe that extensive potential exists for further discovery in this field.

research papers

link to html
Several studies have focused on the positions of cations in bornite; however there is still a lack of definitive proof on the ordering of iron. Comparison between high-resolution diffraction data and EXAFS strongly suggests that the preferred location of iron is on two specific sites. Moreover, the high-resolution X-ray powder diffraction revealed that a low-temperature first transition occurs towards a even more puzzling structure, studied on the basis of the room-temperature structure.

link to html
Azulene, the classical example of a disordered structure, is revisited. Aspherical-atom least-squares refinement of high-resolution diffraction data is complemented with lattice-energy computations of model structures.

link to html
A sequence of single-crystal-to-single-crystal phase transitions has been observed at low temperature for a ferrocenyl–acetylide–gold(I) complex with triethylphosphine. These phase transitions involve almost uniquely the conformational change of triethylphosphine – a gear-like rotation around the P—Au axis. The changes are sequential, occurring in well separated layers within the crystal lattice and result in a noticeable contraction of the crystal cell volume.

link to html
The stoichiometry of iron pyrite, FeS2, is rigorously studied using high-resolution and in situ X-ray diffraction. The upper bound on the concentration of sulfur vacancies in FeS2 is investigated.

link to html
The determination of the miscibility gap and of the maximum degree of Cl substitution in the hybrid perovskite solid solution series CH3NH3Pb(I,Cl)3, relevant for photovoltaic applications, based on high-resolution synchrotron powder X-ray data, is presented

link to html
Trifluoromethyl substituents control the crystal packing and optical properties of a furan/phenylene co-oligomer. All obtained crystals are highly emissive; however, their photophysical properties strongly depend on the crystal packing.

link to html
The melting behaviour of tetra­chloro­benzene isomers is mainly associated with the nature of Cl⋯Cl halogen bonds. The significance of these interactions was confirmed by Hirshfeld surface analysis and quantum mechanical calculations showing correlations with the molecular symmetry.
Follow Acta Cryst. B
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds