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 10 February 2019

Crystal structure and XANES investigation of petzite, Ag3AuTe2

Single-crystal XRD and XANES investigation of the mineral petzite is reported.

Accepted 5 February 2019

Accurate geometrical restraints for WC base pairs

Revised geometrical parameters are proposed for the Watson-Crick pairs of nucleobases, for use as restraints in modeling and refinement of nucleic acids structures. Accurate values of these parameters were derived (and compared) from small-molecule CSD structures, from super accurate ultrahigh-resolution nucleic acid structures in the PDB, and from quantum mechanical calculations. The effect of base-pairing on the molecular geometry of the nucleobases was also investigated.

Accepted 4 February 2019

Developing new SrI2 and β-D-fructo­pyran­ose-based metal–organic frameworks with nonlinear optical properties

This article describes novel strontium iodide–fructose-based metal–organic frameworks (MOFs), with NLO [nonlinear optical] properties, with a high potential for theranostic applications in cancer radiotherapy.

Accepted 31 January 2019

Accepted 25 January 2019

Quantum pressure focusing in solids: a reconstruction from experimental electron density

The indicator of quantum pressure focusing displays the inner-crystal regions where the electronic pressure is concentrated or depleted due to the quantum kinetic, exchange and correlation effects. It reveals the chemical bond features in crystals, using orbital-free formalism of the density functional theory in combination with experimental electron density.

Accepted 22 January 2019

The formation of the salt and neutral molecule cocrystal from equimolar solution of heli­amine and bi­cyclo­[2.2.1]hept-5-ene-endo-2,3-di­carb­oxy­lic acid

The unusual cocrystal of salt and neutral molecule was formed from the equimolar solution of 6,7-di­meth­oxy-1,2,3,4-tetra­hydro­iso­quinoline (heli­amine) and bi­cyclo­[2.2.1]hept-5-ene-endo-2,3-di­carb­oxy­lic acid due to peculiarities of crystal packing formation.

Accepted 22 January 2019

Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in ta­pentadol hydro­chloride

A first-order phase transformation in tapentadol hydrochloride, taking place at ca. 318 (1) K (on heating) and 300 (1) K (on cooling) is described, and the changes in crystal structure relating the high-temperature and low-temperature forms are analyzed. The crystals present an ostensible thermosalient behaviour during the transformation, explainable through some abrupt unit-cell changes taking place.

Accepted 19 January 2019

Taxifolin tubes: crystal engineering and characteristics

Microtubes of taxifolin were synthesized by crystal engineering. They were characterized using physicochemical, microscopic, spectral and computational methods of analysis.

Accepted 18 January 2019

Using powder XRD and pair distribution function to determine anisotropic atomic displacement parameters of orthorhombic tridymite and tetragonal cristobalite

Anisotropic atomic displacement parameters of orthorhombic tridymite and tetragonal cristobalite can be determined accurately using the combined methods of powder XRD and pair distribution function analysis.

Accepted 9 January 2019

Acid–ammonium heterodimer and N(ammonium)–H⋯N(pyridine) synthon preference in the salts [→three salts]? of nicotinic acid with (1R,2R)-1,2-di­phenyl­ethyl­enedi­amine

Accepted 8 January 2019

A large anisotropic plasticity of L-leucinium hydrogen maleate preserved at cryogenic temperatures

Unusually large plasticity of an organic crystal at liquid nitro­gen temperature is described and rationalized using variable-temperature single-crystal X-ray diffraction data.

Accepted 7 January 2019

Li20Mg6Cu13Al42: a new ordered quaternary superstructure to the icosahedral T-Mg32(Zn,Al)49 phase with fullerene-like Al60 cluster

Accepted 3 January 2019

Room-temperature synthesis of a new stable (N2H4)WO3 compound: a route for hydrazine trapping

A new (N2H4)WO3 compound has been obtained by contacting/mixing WO3 and aqueous hydrazine solution at room temperature for 24 h. Thermal characterization shows that this new compound is stable up to 220°C, greatly beyond the boiling point of N2H4 (114°C); thus making it a promising candidate for catalysis or trapping applications.

Accepted 24 December 2018

Electronic criterion -> criteria? for categorizing the chalcogen and halogen bonds: sulfur–iodine interactions in crystals

The electronic criterion for categorizing chalcogen or halogen bonds in complicated cases of S⋯I interactions in crystals is proposed. It is based on the dispositions of minima of electron density and electrostatic potential along the interatomic line.

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