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 5 September 2016

Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation

Mefenamic acid and tolfenamic acid form solvates with selected substituted pyridines. The crystal structures, thermal stability, desolvation studies and other modes of preparation were also determined.

Accepted 2 September 2016

Vacancy pairing and superstructure in the high-pressure silicate K1.5Mg2Si2O7H0.5: a new potential host for potassium in the deep Earth

The superstructure of a novel high-pressure hydrous silicate K1.5Mg2Si2O7H0.5 relevant to the water budget of the Earth's mantle has been determined and its crystal chemistry discussed in relation to its stabilization at mantle conditions.

Accepted 22 August 2016

Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate

The hydrogen-bonded ferroelectric material rubidium hydrogen sulfate has been investigated through a combination of high-pressure X-ray diffraction and neutron Laue diffraction. This study confirms the order–disorder origin of the ferroelectric transition as well as fully characterizing the high-pressure phase transition.

Accepted 18 July 2016

Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data

Crystal structures of the benzene:ethane co-crystal and 2-aminopyridinium fumarate–fumaric acid are refined without geometric restraints using the derivative difference method from strongly distorted synchrotron and low-resolution laboratory X-ray powder diffraction data. The results are compared with density functional theory calculations and former restrained Rietveld refinements for the same datasets.

Accepted 15 July 2016

Variable-temperature X-ray diffraction study of structural parameters of NH---S hydrogen bonds in tri­ethylammonium and pyridinium silane­thiolates

Hydrogen bonds in triethylammonium and pyridinium silanethiolate salts have been characterized by X-ray, FT–IR and NMR spectroscopies. DFT calculations reveal strongly asymmetric double-well minima at the potential energy curves of the studied compounds.

Accepted 13 July 2016

Mutual transformation between crystalline phases in silicon after treatment in a planetary mill: HRTEM studies

Silicon particles after treatment in a planetary mill have been examined in transmission electron microscopy. It is shown that along with the initial phase of silicon, Si-I, the sample also contains some high-pressure phases: Si-III (Kasper phase) and Si-IV (lonsdaleite). We studied the orientation relationship between the particles of different phases.

Accepted 8 July 2016

The orthorhombic pseudopolymorph of tacrine hydrochloride

The orthorhombic pseudopolymorph of the acetylcholinesterase inhibitor tacrine hydrochloride was obtained after recrystallization from a water:ethanol mixture.

Accepted 6 July 2016

Crystal chemistry of tri­alkylsilyl-capped (3Z)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order–disorder descriptions

Silyl-capped ene-yne compounds crystallize in layers and feature polymorphism and twinning.

Accepted 29 June 2016

Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitro­imidazole: an experimental and theoretical study

In this paper we present a detailed investigation of experimental and theoretical charge density analysis and electrostatic properties of the 2-nitroimidazole molecule. The topological properties of electron density reveal the charge density distribution of the molecule and non-bonding regions.

Accepted 29 June 2016

Structures and physicochemical properties of vortioxetine salts

Eight salts of vortioxetine were synthesized and structurally elucidated by single-crystal structure analysis. Physical and chemical properties were evaluated by a variety of analytical techniques. Vortioxetine aspartate dihydrate shows a higher solubility than the corresponding anhydrate.

Accepted 26 June 2016

Communication between cation environments in aluminosilicate frameworks: incommensurately modulated crystal structure of an e-plagioclase

Plagioclase is known as one of the most common mineral exhibits in the earth's crust, but is also noted for its complicated crystal structure. In this article we present a full detailed analysis of the incommensurately modulated structure of intermediate e-plagioclase (An44), and highlight how it originates from the coupling between the coordination environments of its cations.

Accepted 23 June 2016

Towards a revisitation of vesuvianite-group nomenclature: the crystal structure of Ti-rich vesuvianite from Alchuri, Shigar Valley, Pakistan

Vesuvianite containing 5.85 wt% TiO2 from an Alpine-cleft-type assemblage outcropped near Alchuri, Shigar Valley, Northern Areas, Pakistan, has been studied. The role of the Y1 site in the diversity of vesuvianite-group minerals is discussed.

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