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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


Structural and Raman spectroscopic characterization of pyroxene-type compounds in the CaCu1−xZnxGe2O6 solid-solution series
The clinopyroxene CaCuGe2O6 transforms from P21/c  C2/c with increasing replacement of Cu2+ by Zn2+. The structural phase change is characterized using single-crystal X-ray diffraction and temperature-dependent Raman spectroscopy.

Crystal structure and luminescent properties of novel metal–organic frameworks constructed with bifurandicarboxylic acid
Four novel metal–organic frameworks (MOFs) assembled with [2,2′-bifuran]-5,5′-dicarboxylic acid (H2L) and metal ions ZnII, CdII or CoII have been successfully synthesized and characterized. We found that both the metal ion and crystal structure play important roles for the luminescent properties of MOFs.

Formation and distortion of iodidoantimonates(III): the first isolated [SbI6]3− octahedron
Two iodidoantimonates(III), (C4H12N2)3[SbI6]2·5H2O and (C4H12N2)[SbI4]2·4H2O, obtained by reacting Sb2O3 and piperazine in hydroiodic acid, show different schemes of interactions: the hydrogen bonds in (C4H12N2)3[SbI6]2·5H2O form a network that favours the formation of significantly distorted isolated [SbI6]3– octahedra.

Growth, crystal structure, Hirshfeld surface, optical, piezoelectric, dielectric and mechanical properties of bis­(l-asparaginium hydrogensquarate) single crystal
Hirshfeld surface of bis­(l-asparaginium hydrogensquarate) monohydrate molecule along with O—H bond lengths with contact atoms [improve wording].

Sr1/2Ce5/14□1/7WO4: a new modulated ternary scheelite compound
A new ternary scheelite tungstate (Sr, Ce)WO4 phase was synthesized, with a two-dimensional incommensurately modulated structure linked to partial ordering of Sr and Ce cations and vacancies as seen using high-resolution electron microscopy. A band gap of 3.2 eV makes it a promising violet-emitting compound.

Could incommensurability in sulfosalts be more common than thought? The case of meneghinite, CuPb13Sb7S24
The crystal structure of the mineral meneghinite, CuPb13Sb7S24, has been solved and refined as an incommensurate structure from X-ray single-crystal diffraction data in four-dimensional superspace. The very small departure from the commensurate value of the modulation raises the question of whether incommensurability in sulfosalts could be much more frequent than what previously thought.

Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains
The synthesis and the structural characterization of a cyclic hexapeptoid with four meth­oxy­ethyl and two propargyl side chains allows a discussion of the solid-state assembly of a hydrate crystal form (I) and an anhydrous crystal form (II). The relative amounts of forms I and II in the as-purified product were determined by Rietveld refinement and depend on the purification procedures.

Synthesis and crystal structure of pyrroloquinoline quinol (PQQH2) and pyrroloquinoline quinone (PQQ)
Pyrroloquinoline quinol (PQQH2) and pyrroloquinoline quinone (PQQ) molecules play an important role as a cofactor in alcohol- and glucose-dehydrogenase reactions in bacteria. In the present study, the crystal structure analyses of PQQ and PQQH2 have been successfully elucidated for the first time.

Searching for stereoisomerism in crystallographic databases: algorithm, analysis and chiral curiosities
A computational approach for determining the chirality and stereoisomerism of chemicals in residues in crystallographic data entries is presented. The method is demonstrated for a dataset of 254 354 organic entries from the Cambridge Structural Database, revealing 409 kryptoracemates and 133 diastereomeric cocrystals.

Die Symmetrie von Spiralketten
The relationship between the chemical designation for helical polymeric molecules and the corresponding Hermann–Mauguin rod group symbols is analyzed, including interlocked multiple helices and helices of joined coordination polyhedra. The crystallographic rod subgroups of non-crystallographic rod groups are given.

Identification of a deleterious phase in photocatalyst based on Cd1 − xZnxS/Zn(OH)2 by simulated XRD patterns
The X-ray diffraction (XRD) pattern of a deleterious phase in the 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 473 K.

Ordered vacancy distribution in 2/1 mullite: a superspace model
A superspace model with complete vacancy ordering is presented based on X-ray diffraction of a 2/1 mullite sample with sharp satellite reflections. The results allow different conclusions of previous investigations of the last decades to be consolidated.

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 was determined in two phases. 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 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.