issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

May 2019 issue

Highlighted illustration

Cover illustration: Structure determination and DFT analysis of the bonding pattern in the anti­septic Miramistin were performed. Stabilization of the bent conformation of the organic cation occurs in both the crystalline and the isolated state due to noncovalent intra­molecular inter­actions. See Dolgushin, Goloveshkin, Ananyev, Osintseva, Torubaev, Krylov & Golub [Acta Cryst. (2018), C74, 402-411].

scientific commentaries


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Joel Bernstein was a gentle giant in the field of organic solid-state chemistry and a person who inspired anyone who was in his presence and attended his charismatic lectures over the five decades of his academic career. This commentary looks at his scientific publishing career.

research papers


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The imidazole–hy­droxy synthon was explored by combining benzoyl­metronidazole with several coformers containing phenol and carb­oxy­lic acid groups. Based on a rational design strategy, two salts and eleven cocrystals were obtained, with predefined stoichiometries (1:1, 2:1 and 3:1).

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Two one-dimensional coordination polymers have been synthesized using [Cu(NO3)(NN)(H2O)]NO3, where NN is 2,2′-bi­pyridine or 1,10-phenanthroline, with 1,3-bis­(pyridin-4-yl)propane as a linker, and have been structurally characterized.

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A zinc(II) compound, prepared by reaction of Zn(NO3)2·6H2O with furan-2,5-di­carb­oxy­lic acid and bis­[4-(2-methyl-1H-imidazol-1-yl)phen­yl] ether, possesses a fourfold inter­penetrating diamond-like three-dimensional framework. The compound exhibits a strong fluorescence emission in the solid state at room temperature.

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The two-dimensional coordination polymer poly[bis­[μ-4-(3,2′:6′,3′′-terpyridin-4′-yl)benzoato]cadmium(II)] displays strong luminescence and good thermal stability, indicating that it can potentially be used as a luminescence sensor. The compound also shows a highly selective and sensitive response to 2,4,6-tri­nitro­phenol through the luminescence quenching effect.

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NaZnAl(PO4)2 was synthesized hydro­thermally and refined in the space group P21/c (C2h5). The new phosphate presents a first sodium member of the AMM′PO4 morphotropic series and demonstrates an original structure type.

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The self-assembly of ditopic bis­(1H-imidazol-1-yl)benzene ligands and the palladium(II) complex [Pd(NO3)2(2,2′-bi­pyridine)] affords a supra­molecular coordination complex in the form of a triangular Pd3 framework associated with PF6 counter-ions and aceto­nitrile solvent mol­ecules.

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The crystal structures of eight diosmium(I) carbonyl sawhorse complexes are reported, two with two axial CO ligands, two with one axial CO ligand and one axial phosphane ligand, and four with two axial phosphane ligands. One of the latter complexes also has two different bridging carboxyl­ate groups and is the first example of a sawhorse complex with mixed carboxyl­ate ligands.

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The structures of three copper-containing complexes are reported and tests for their activity in the oxidation of D-galactose suggest that, unlike the enzyme galactose oxidase, due to the precipitation of Cu2O, this reaction is not catalytic as would have been expected.

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The crystal structures of two hydrated conglomerate forms of ivabradine hydro­chloride are described. The stabilities of the two crystal forms are experimentally and theoretically investigated.

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The geometrical structures and thermal energies, enthalpies and Gibbs free energies of 13 isomers of 5-chloro­uracil (5ClU) in the gas and water phases were investigated using the density functional theory (DFT) method. The results indicate that the catalytic effect of two H2O mol­ecules is much greater than that of one H2O mol­ecule in isomerizations of 5ClU.

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The crystal structure of the ternary phase Gd6FeBi2 is established from single-crystal X-ray diffraction data and the structural details are used to understand its high magnetic-ordering temperature. The combined structural analysis and first-principles electronic structure calculations suggest the enhanced magnetic-exchange inter­actions to be due to the significant Gd 5d–Fe 3d hybridization. Strong Gd—Gd bonding is present in this Gd-rich material, but the Gd—Bi inter­actions are shown to be weak.

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Crystal structures of first-row transition metal (Fe, Co, Ni, Cu, and Zn) and cadmium–4-picoline (pic) complexes of the form [M(pic)x]SO4 are presented. The structural variation of the complexes in relation to crystal field theory and the related pyridine structures is discussed.

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Two three-dimensional CdII coordination polymers (CPs) were obtained by the hydro­thermal method under similar conditions except for the presence of an auxiliary 1,4-bis­(imidazol-1-yl)benzene ligand in one of them. It was found that mol­ecular I2 can move in and out of this latter CP freely without changes to the skeleton.

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In the crystal structures of the complex sulfides SrLnCuS3, as the ionic radius (Ln3+) decreases, the structure type changes consecutively in the order BaLaCuS3 (La, Pr) → Eu2CuS3 (Sm, Gd) → KZrCuS3 (Er, Lu).

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The structural features leading to the intense quenching free luminescence exhibited by europium oxalate nanocrystals is the focal point of this report. The various spectroscopic parameters were evaluated by Judd–Ofelt theoretical analysis and the results are discussed on the basis of crystal structure analysis.

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The detailed study of the polymorphs of tolaza­mide on cryogenic cooling has completed previous research on the same compound on hydro­static compression.

Special and virtual issues

Acta Crystallographica Section C has recently published special issues on

NMR Crystallography (March 2017)

Scorpionates: a golden anniversary (November 2016)

Full details are available on the special issues page.

The latest virtual issue features Coordination polymers, with an introduction by Len Barbour.

What are the 'most read' articles from the recent special issues?

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