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 21 February 2017

Cocrystal assembled by 1,4-di­iodo­tetra­fluoro­benzene and pheno­thiazine based on C—I⋯π/N/S halogen bond and other assisting interactions

The yellow cocrystal was assembled by 1,4-diiodotetrafluorobenzene and non-planar phenothiazine with a butterfly shape mainly by C—I⋯π, C—I⋯N and C—I⋯S halogen bonds. The cocrystal emits weak phosphorescence and relatively strong delayed fluorescence.

Accepted 21 February 2017

Testing the Tools for Revealing and Characterizing the Iodine-Iodine Halogen Bond in Crystals

The manifestation of atomic electron density anisotropy along and across the iodine-iodine halogen bond in organic polyiodide crystals is elucidated in terms of the Laplacian of electron density, one-electron potential and electron localization function.

Accepted 21 February 2017

Color-tunable phosphorescence of 1.10-phenanthrolines by 4,7-methyl/-di­phenyl/-di­chloro-substituents in cocrystals assembled via bifurcated C—I⋯N halogen bonds using 1,4-di­iodo­tetra­fluoro­benzene as a bonding donor

A series of phosphorescence cocrystals are successfully constructed by 1,4-diiodotetrafluorobenzene (1,4-DITFB) and 4,7-dimethyl-/4,7-diphenyl-/4,7-dichloro-1,10-phenanthroline (DMPhe, DPPhe, DClPhe) via C—I⋯N halogen bonding.

Accepted 11 February 2017

Cyclic networks of halogen-bonding interactions in molecular self-assemblies: a theoretical N—X⋯N versus C—X⋯N investigation


Accepted 1 February 2017

Experimental investigation of halogen-bond hard–soft acid–base complementarity

Investigation of halogen-bond hard–soft acid–base complementarity in solution and solid-phases is presented.

Accepted 31 January 2017

Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO2–3-bromo-5-iodo­benzoic acid coordination polymer

The supramolecular assembly of a new crystalline uranyl 3-bromo-5-iodobenzoic acid coordination polymer displaying unique bifurcated halogen–oxo interactions is described, and the vibrational and luminescent spectroscopic manifestations thereof have been explored.

Accepted 29 January 2017

Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitro­pyridinium hydrogen sulfate

A novel polar material, C5H6N3O2(HSO4), was synthesized, and its structure in two phases was determined. The origin of the X-ray diffuse scattering in a high-temperature disordered phase is explained as a precursor effect of the long-range ordered low-temperature phase.

Accepted 27 January 2017

The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy

The combination of Quantum mechanics/molecular mechanics-driven (QM/MM) docking with MM/GBSA (generalized-born/surface area) scoring was used to reproduce protein–ligand experimental geometries with halogen bonding. This combination outperformed the Glide SP and XP scoring functions, as well as the recently published approach of dedicated halogen bonding.

Accepted 23 January 2017

The impact of anion ordering on octahedra distortion and phase transitions in SrTaO2N and BaTaO2N

Anion (O/N) ordering was observed in BaTaO2N and SrTaO2N. A further Ta-O/N octahedra displacement (rotation about the c axis) distortion was observed in SrTaO2N.

Accepted 18 January 2017

1,3,5-Tri(iodoethynyl)-2,4,6-tri­fluoro­benzene: halogen-bonded frameworks and NMR spectroscopic analysis

Single-crystal X-ray diffraction structures are reported for a series of seven halogen-bonded cocrystals featuring 1,3,5-tri(iodoethynyl)-2,4,6-trifluorobenzene as the halogen-bond donor, and bromide ions (as ammonium or phosphonium salts) as the halogen-bond acceptors. Detailed NMR analyses (in solution and in the solid state) of this halogen-bond donor are also presented.

Accepted 15 January 2017

Triclinic crystal structure distortion of multiferroic BiMn7O12

The paper describes the triclinic distortion of multiferroic BiMn7O12. The anisotropic hkl-dependent peak shape by spherical harmonics was used to model crystal structure distortion at room temperature and below, and the distortion analysis was successfully performed using the ISODISTORT program.

Accepted 6 January 2017

A potential Cu/V-organo­phosphonate platform for tailored void spaces via terpyridine mold casting

A potential Cu/V-organophosphonate platform for tailored void spaces via terpyridine mold casting is reported.

Accepted 30 December 2016

Incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)2

The incommensurately modulated twin structure of nyerereite Na0.82K0.18·2Ca(CO3)2 has been first determined and then compared with the modulated structure of γ-Na2CO3.

Accepted 20 December 2016

Minerals. Their Constitution and Origin. 2nd Edition. By Hans-Rudolf Wenk and Andrey Bulakh. Cambridge University Press, 2016. Pp. 672. Price GBP 44.99 (ISBN 9781107514041, paperback), GBP 99.99 (ISBN 9781107106260 hardcover)


Accepted 4 December 2016

Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal

This paper describes the molecular displacement of the hydrogen-bonded array as the driving force of the observed structural phase transition in isonicotinamide–4-methoxybenzoic acid co-crystal at Tc = 142.5 (5) K.

Accepted 2 December 2016

Variable-temperature structural studies on valence tautomerism in cobalt bis­(dioxolene) molecular complexes

Thermal valence tautomerism in the cobalt-bis(dioxolene) molecular complexes is evaluated using variable-temperature crystal structure studies. In the present study, the effects of lattice solvent and substitution of halogens on the pyridine ligand to the valence tautomerism are demonstrated in cobalt bis­(dioxolene) molecular complexes.

Accepted 2 December 2016

Theoretical insights into the π-hole interactions in the complexes containing tri­phosphorus hydride (P3H3) and its derivatives

The π-hole of triphosphorus hydride (P3H3) and its derivatives Z3X3 (Z = P, As; X = H, F, Cl, Br) were discovered. The relative π-hole interactions belong to the closed-shell noncovalent interaction and the stabilization mainly results from electrostatic energy.

Accepted 21 November 2016

50 Years of Materials Science in Singapore



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