forthcoming articles

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

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.

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.

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.

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.

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.

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

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.

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

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.

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.