issue contents

Journal logoSTRUCTURAL
ISSN: 2053-2296

January 2018 issue

Highlighted illustration

Cover illustration: In the ionic trinuclear Cu3I2 complex [Cu3I2(Ph2PPy)3]PF6, three [mu]2-bridging Ph2PPy ligands strengthen the cluster core. A TD-DFT study demonstrates that the observed yellow phospho­rescence should be derived from the emissive 3(X+M)LCT excited state. See Zhu, Song, Chai, Shen, Wei & Qin [Acta Cryst. (2018), C74, 62-68].

research papers

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A new polymorph of 5-fluoro­salicylic acid has been investigated. The packing basis for the pseudo-ortho­rhom­bic twinning is analysed, as are the structure-determining O—H⋯F hydrogen bonds.

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Sulfanilic acid dihydrate can be crystallized at 273 K. All H atoms attached to N and O atoms find an acceptor in suitable geometries and the packing is highly efficient; nevertheless, the compound undergoes fast desolvation under ambient conditions.

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Two new ZnII coordination complexes with the asymmetric multidentate ligand 1-(1H-benzotriazol-1-ylmeth­yl)-2-propyl-1H-imidazole have been synthesized and structurally characterized by single-crystal X-ray diffraction. The complexes were investigated by fluorescence and thermal analyses.

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Six cocrystal structures of 5-methyl-2-thio­uracil are presented whereby the mixed ADADAD N—H⋯S/N—H⋯N/N—H⋯O synthon was formed successfully with the coformers 2,4-di­amino­pyrimidine, 2,4-di­amino-6-phenyl-1,3,5-triazine and melamine, respectively. In addition, one cocrystal with 2,4-di­amino­pyrimidine containing an R_{2}^{2}(8) N—H⋯O/N—H⋯N inter­action and two isomorphous solvated cocrystals with 6-amino-3H-isocytosine containing an R_{2}^{2}(8) N—H⋯S/N—H⋯O inter­action are reported.

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2-Ethyl, 4-nitro and 4-meth­oxy substituents have an effect on the packing and inter­molecular inter­actions of N-phenyl-2-phthalimido­ethane­sulfonamide.

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A variable-temperature magnetic study of a CoII complex incorporating 2,6-di­amino-7H-purin-1-ium, 4,4′-oxydibenzoate and water ligands between 2 and 300 K reveals an orbital contribution to the magnetic moment and a weak anti­ferromagnetic inter­action between the CoII centres as the temperature decreases.

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Four variously substituted N-(3-benzoyl-4,5,6,7-tetra­hydro­benzo[b]thio­phen-2-yl)benzamides exhibit very similar mol­ecular conformations, but with conformational disorder in three of them. The supra­molecular assembly, involving C—H⋯O and C—H⋯π hydrogen bonds and π–π stacking inter­actions, ranges from finite zero-dimensional aggregates, via two types of chain, to complex sheets.

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The structure resulting from a rare cocrystallization of three stereoisomers, i.e. RR, SS, and meso, of a di­amine has been used to compare seven methods for mol­ecular crystal-volume estimation.

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In the ionic trinuclear Cu3I2 complex [Cu3I2(Ph2PPy)3]PF6, three μ2-bridging Ph2PPy ligands strengthen the cluster core. A TD–DFT study demonstrates that the observed yellow phospho­rescence should be derived from the emissive 3(X+M)LCT excited state.

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The crystal structures of the energetically similar Z and E isomers of 3-[4-(di­methyl­amino)­phen­yl]-2-(2,4,6-tri­bromo­phen­yl)acrylo­nitrile differ in the nature of their strong inter­molecular nonbonding inter­actions, which are Br⋯N in the case of the Z isomer and Br⋯Br for the E isomer.

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Mol­ecular salts were formed by proton transfer from naphthalene-1,5-di­sulfonic acid to a pyridyl bis-urea macrocycle. Two DMSO-solvated salts displaying two distinct conformations of the macrocycle were obtained upon slow cooling of DMSO–aceto­nitrile solutions from two temperatures (363 and 393 K).

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The synthesis and crystal structures of a series of (E)-5-(aryl­idene­amino)-1-tert-butyl-1H-pyrrole-3-carbo­nitriles and their respective reduced products are presented. Inter­estingly, C—H⋯Cl inter­actions seem to help in the construction of the supra­molecular structure of the precursors, while in the corresponding reduced compounds, these inter­actions appear less important compared with the observed (N,C)—H⋯N hydrogen bonds.

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A two-dimensional cadmium(II) coordination polymer has been prepared using the ligand N,N′-bis­(pyridin-4-ylmeth­yl)naphthalene-1,8:4,5-bis(dicarboximide). The product shows reversible photochromic behaviour and photocontrolled tunable luminescence properties.

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The cocrystal structure of an anti­malarial drug is reported along with a study of the electrostatic properties on the basis of transferred multipolar parameters from an electron-density database.

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The structure of isoguaninium chloride displays two kinds of mol­ecular tapes parallel to (010) and (50\overline{4}). The tapes are formed by dimers of isoguaninium cations inter­acting with chloride anions.

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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