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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



 



Is there a future for topological analysis in experimental charge-density research?
Investigations are critically discussed where a toplogical analysis of the experimental charge density from single-crystal X-ray diffraction is the main result.



The hydrogen bond between N—H or O—H and organic fluorine: favourable yes, competitive no
The interaction between strong donors (N—H, O—H) and carbon-bound fluorine is energetically favourable but very uncompetitive, a donor's last resort.



Synthesis, structure and NLO properties of a new isostructural β-D-fructo­pyran­ose alkaline halides MOFs. A theoretical and experimental study
A theoretical and experimental investigation on NLO properties of four isomorphs Metal Organic Frameworks, based on fructose and alkali-earth alogenide, show that both intrinsic nature of the anion and the induced dissociation of cation and anion by fructose play a role for the SHG properties of such compounds.



Local structure and stacking disorder of chloro­(phthalocyaninato)aluminium
In chloro­(phthalocyaninato)aluminium, every second double layer is disordered over two positions. The disorder is analysed and explained by order–disorder theory and lattice-energy minimizations using dispersion-corrected density functional theory (DFT-D).



Microporous crystal structure of labuntsovite-Fe and high-pressure behavior up to 23 GPa
Labuntsovite-Fe from a peralkaline pegmatite located on the mountain Nyorkpakhk, Khibiny alkaline complex, Kola peninsula, Russia, has been investigated by means of electron microprobe analyses, single-crystal X-ray structure refinement, IR and Raman spectroscopy. The equation of state resulted in the bulk modulus K = 72 (2) GPa, K′ = 3.7 (2) and V0 = 1363 (2) Å3.



Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thio­sulfates
The formation of chiral crystals from achiral components, strong hydrogen-bond schemes and other structural properties of diaminium thio­sulfates are investigated and described. The conformations of α,ω-alkyl­diaminium cations in the solid state are analysed.



Crystallographic and optical study of LiNb1 − xTaxO3
The structure of lithium niobate-tantalate has been studied using powder and single-crystal X-ray diffraction focusing on the composition and temperature induced zero-birefringence points.



An ordering phase transition, short hydrogen bonds and high Z′ in the structure of Ni(Hpydc)2·3H2O
The frequently reported structure of Ni(Hpydc)2·3H2O (H2pydc = pyridine-2,6-dicarboxylic acid, also known as dipicolinic acid) is reinvestigated at temperatures ranging from 298 to 90 K. Strong hydrogen bonds are indicated.



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
Intermolecular interactions in the bis­(l-asparaginium hydrogensquarate) monohydrate crystal are analyzed using Hirshfeld surface. The title compound has shown promising nonlinear optical and piezoelectric properties.



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 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 chemical 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.