forthcoming 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.

Accepted 6 October 2020

Cation distribution in Cu2ZnSnSe4, Cu2FeSnS4 and Cu2ZnSiSe4 by multiple-edge anomalous diffraction

Multiple-Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Application of this technique confirms established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS), but in Cu2ZnSiSe4 (CZSiSe) the cation distribution is shown to adopt a highly ordered wurtz-kesterite structure type in contrast to the literature.

Accepted 3 October 2020

Structure and stability of γ1-AuZn2.1: a γ-brass-related complex phase in the Au–Zn System

The synthesis, crystal structure and stability of the γ-brass-related complex phase γ1-AuZn2.1 in the Au–Zn birnary system are reported. The compound has been described as consisting of two main building units, i.e. a 38-atom modified Pierce cluster and an intergrown 19-atom double icosahedron.

Accepted 2 October 2020

Charge density analysis of abiraterone acetate

Experimental charge density distribution of abiraterone acetate is reported. Intermolecular interactions in the crystals of abiraterone, abiraterone acetate and abiraterone complexes with cytochrome P450 binding pocket are compared.

Accepted 16 September 2020

The first bis­muth borate oxyiodide, Bi4BO7I: commensurate or incommensurate?

The first bis­muth borate oxyiodide, Bi4BO7I, is incommensurately modulated with q = 0.242 (3)c*. The wavevector is very close to the rational value of c*/4, yet refinement based on commensurate modulation faces essential[serious] problems indicating the incommensurate nature of the modulation.

Accepted 9 September 2020

A cocrystal of L-ascorbic acid with picolinic acid: the role of O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds and L-ascorbic acid con­formation in structure stabilization

A new cocrystal of L-ascorbic and picolinic acids is reported. The relationship between the con­formation of the L-ascorbic acid molecule and its effective charge in the new cocrystal, as well as in pure ascorbic acid and 12 previously documented L-ascorbic acid cocrystals, is discussed.

Accepted 8 September 2020

Pressure-induced Pb–Pb bonding and phase transition in Pb2SnO4

The structure of Pb2SnO4 is found to strongly distort on compression and a structural phase transition with a change of space group from Pbam to Pnam occurs at ∼11 GPa. Our complementary DFT-based calculations show that at ambient conditions, the channels in the structure host the stereochemically active Pb 6s2 lone electron pairs which form bonds between the Pb atoms with increasing pressure.

Accepted 2 September 2020

A new look at two polymorphic crystal structures of di­benzoyl­methane: relationship between the crystal packing and the hydrogen atom position revealed by quantum chemistry and quantum crystallography methods

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