issue contents

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

April 2022 issue

Highlighted illustration

Cover illustration: View of the magnetic Tb atoms of antiferromagnetic Tb14Ag51 in projection on the xy plane corresponding to a refined model with P6′ symmetry [see Pomjakushin et al. (2022). Acta Cryst. B78, 172–178].

scientific commentaries


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Schmidt and co-workers [Acta Cryst. (2022), B78, 195–213], report a strategy for structure determination from powder XRD data in which unit-cell determination and structure solution are combined within a single process, rather than handling them as sequential stages on the structure determination pathway. This strategy offers the prospect to achieve successful structure determination in cases for which conventional approaches for indexing powder XRD data prove to be challenging.

high-pressure crystallography


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The impact of X-ray irradiation on the high-pressure phase-transition behaviour of coordination polymers is highlighted with four example studies.

research papers


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The intramolecular conformational response to the build-up of compressed intermolecular interactions in Blatter's radical (1,3-di­phenyl-1,4-di­hydro­benzo[e][1,2,4]triazin-4-yl) induces a second-order premonitory phase transition and then a first-order phase transition above 5.34 GPa.



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A single-crystal X-ray structure determination of the high-temperature phase of CsNO3 is presented and various structural models are discussed.

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Two novel anhydrous sulfates Cs2Cu(SO4)2 and Cs2Co2(SO4)3 were synthesized and structurally studied. These compounds belong to morphotropic series A+2M2+(SO4)2 and A+2M2+2(SO4)3, respectively. Structural relationships in morphotropic series are discussed.

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High-pressure X-ray diffraction and Raman spectroscopic studies of modulated one-dimensional chain compounds BaCoX2O7 (X = As, P) were performed. Relationships between pressure-induced phase changes and the vibrational properties are analysed and discussed using complementary DFT-relaxed models, giving serious arguments for the vanishing of incommensurate structural modes above a first-order transition.

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The magnetic structure of Tb14Ag51 is newly modelled under a magnetic space group, which is one of the possible alternative symmetries for the relevant irreducible representation. This approach results in a model that fits the data much better than that reported previously.

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The geometric and energetic parameters responsible for the stability of halogenated phospho­ramidates enable the evaluation of the similarities and/or dissimilarities in geometrical features at the molecular level and the overall crystalline arrangement of molecules. The existence of a new supramolecular square synthon, based on C—H⋯π interactions, has been realized. This has implications in polymorphism and the design of futuristic materials.

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A new method for the structure determination of molecular crystals from unindexed powder data has been developed and successfully applied. The method performs a global optimization using pattern comparison based on cross-correlation functions.

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To examine the structure and microstructure of anatase/brookite (TiO2)-based nanocom­posites with carbon (C), two laboratory techniques, X-ray powder diffraction (XRPD) and Raman scattering, have been applied and reliable results were obtained. For the investigation of carbon, especially when present in small amounts, Raman scattering has an advantage over XRPD.

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A detailed analysis of the influence of pressure on [4+4] photodimerization in crystals of 9-methylanthracene is presented. The reaction is 100% complete at high pressure, in contrast to ambient conditions.

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The π-hole carbon bonding in a new hydrate cocrystal of gallic acid with pyrazine was characterized by static and dynamic charge density analysis.

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A four-dimensional structure model for the Ba–Ti–O dodecagonal quasicrystal is described.

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The crystal structure determination of N,N′,N′′-tri­butyl­diindolocarbazole from laboratory X-ray powder diffraction data is fully described. The analysis of the aromatic inter­molecular inter­actions allows the com­prehension of this π-conjugated system, which may have great potential with respect to organic electronics.

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The synthesis, crystal growth, structure and fluorescence properties of a new linear luminophore consisting of five conjugated units of oxazole, phenyl­ene and a central benzo­thia­diazole fragment are reported.

obituaries


letters to the editor


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The high melting point of 1,3,5-tri­bromo­benzene is an entropy effect caused by its high molecular symmetry.

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Trends in the melting points of analogous halogenated benzene isomers are rationalized in terms of molecular symmetry, crystal structure and interactions.

book reviews


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