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Preview: Forthcoming article in Acta Crystallographica Section B: Structural Science

Forthcoming article in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their


Nature of E2X2 σ(4c–6e) of the X---E—E---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---E—E---X type in 1-(8-XC10H6)E–E(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).

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.

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.

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.

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.

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.

Cyclic networks of halogen-bonding interactions in molecular self-assemblies: a theoretical N—X⋯N versus C—X⋯N investigation
Molecular self-assembly driven by halogen bonds is reported. A combination of inter- and intramolecular halogen bonds can be utilized to design supramolecular networks containing a periodic array of cyclic halogen-bonding interactions.

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.

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.

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.

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.

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.

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.

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-tris(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.

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.

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.

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.

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.

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.