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 7 March 2017

Nature of E2X2 σ(4c–6e) of the X---EE---X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach

The nature of E2X2 σ(4c–6e) of the X---EE---X type in 1-(8-XC10H6)EE(C10H6X-8′)-1′ [(1) E, X = S, Cl; (2) S, Br; (3) Se, Cl; (4) Se, Br] is elucidated with quantum theory of atoms in molecules (QTAIM) after structural determination of (1), (3) and (4). In the case of E---X, the nature of a typical-hydrogen bond (t-HB) with no covalency is predicted for (1) and (3), a t-HB with covalency is predicted for (4), and the t-HB seems intermediate for (2).

Accepted 2 March 2017

Halogen bonding stabilizes a cis-azo­benzene derivative in the solid state: a crystallographic study

We show by single-crystal X-ray diffraction studies and computational analysis that halogen bonding can stabilize a metastable cis-azobenzene derivative in the solid state.

Accepted 24 February 2017

Crystallographic insights into the structural aspects of thioctic acid based halogen-bond donor for the functionalization of gold nanoparticles

The aim of this research is to perform a complete structural description of a new halogen bonding (XB) donor, which will be used for the surface functionalization of gold nanoparticles (AuNPs). Crystallographic studies of simple model systems will be used to determine the recognition capabilities of the synthesized XB donor, and the functionalization of the AuNPs with the XB donor and their solubility profile in different solvents will be described.

Accepted 24 February 2017

Relationships between hydrogen bonds and halogen bonds in biological systems

The competitive and orthogonal relationships between halogen bonds and the more ubiquitous hydrogen bond are reviewed, focusing on how these affect the structure of biological molecules and protein–ligand complexes.

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 was successfully constructed from 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 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

Identification of a deleterious phase in photocatalyst based on Cd1−xZnxS/Zn(OH)2 by simulated XRD patterns

XRD pattern of a deleterious phase in photocatalyst based on Cd1-xZnxS/Zn(OH)2 contains two relatively intensive asymmetric peaks with d-spacings of 2.72 and 1.56 Å. Very small diffraction peaks with interplanar distances of (d) : ~ 8.01, 5.40, 4.09, 3.15, 2.49 and 1.35 Å are characteristic of this phase but not always observed. To identify this phase, the XRD patterns were calculated for three models: sheet-like β-Zn(OH)2, sheet-like hydro­zincite Zn5(CO3)2(OH)6 and turbostratic hydro­zincite. Simulations revealed the formation of nanocrystalline turbostratic hydro­zincite-like phase. It was shown that this phase decomposes into ZnO in air above 200oC.

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 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 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 Na1.64K0.36Ca(CO3)2 has been first determined and then compared with the modulated structure of γ-Na2CO3.

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.

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