issue contents

Journal logoSTRUCTURAL
ISSN: 2053-2296

December 2017 issue

Highlighted illustration

Cover illustration: The reaction of a mixed carbocyclic/N-heterocyclic carbene Pd complex with an excess of iodine results in the surprising removal of a bromide ligand and the formation of a dimeric complex with penta­iodide counter-ions. See Jandl & Pöthig [Acta Cryst. (2017), C73, 1131-1136].


research papers

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Crystal structures have been determined for representative compounds along a four-stage synthetic sequence newly developed for the production from simple indoles of highly functionalized enolate esters as key building blocks for the synthesis of novel heteropolycyclic compounds.

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In crystals of a new one-dimensional coordination polymer based on binuclear copper(II) units, two symmetry-related CuII centres are bridged via carboxyl­ate O atoms in a classical paddle-wheel configuration, with a Cu⋯Cu distance of 2.643 (1) Å, while bridging Cl atoms complete the square-pyramidal geometry of the metal atoms. The magnetic analysis indicates a nontrivial anti­ferromagnetic behaviour arising from alternating weak–strong anti­ferromagnetic coupling between neighbouring CuII centres.

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Four solvates of oxyclozanide exhibit similar one-dimensional hydrogen-bond motifs. The lattice parameters and hydrogen-bond patterns indicate a close structural relationship between the structures in real space, but the number of short Cl⋯Cl contacts and the relative C—H⋯π distances vary and suggest that only two of the solvates are isostructural.

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Two new pharmaceutical salts containing pyridoxine, one member of the vitamin B6 family, and ferulic and syringic acids, respectively, were obtained and characterized by single-crystal X-ray diffraction. The inter­molecular inter­actions between the anions and cations were analyzed in detail and compared with the inter­actions found in similar pyridoxine cocrystals/salts.

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K7–xAg1+x(XO4)4 (0 ≤ x ≤ 0.4; X = Mo, W) represent a new structure type related to the α-K2SO4–glaserite family. Open AgO4 tetra­hedra have a polar disposition along the c axes. The compounds undergo first-order acentric-to-centrosymmetric polymorphous transitions.

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A new 2-thio­uracil crystal polymorph was synthesized and characterized by single-crystal X-ray diffraction analysis. The new and a previously reported polymorph were characterized by Hirshfeld surface analysis, QTAIM computational analysis and NCI plot analysis, revealing significant differences in the inter­molecular inter­actions.

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Two new CuII supra­molecular coordination polymers based on the multifunctional ligand 2-amino-4-sulfo­benzoic acid (H2asba) have been synthesized and characterized.

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By controlling the reaction conditions, Cu+ and Cu2+ can be simultaneously introduced into a Pb/I skeleton to produce two heterometallic iodo­plumbates which have been characterized by X-ray crystallography.

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In the 1:1 adducts of K[Au(CN)2] with 2,2′-bipyridyl or 1,10-phenanthroline, the chelating ligands are coordinated solely to the potassium ions.

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A one-pot reaction using simple starting materials has been used to synthesize two spiro­[indoline-3,3′-pyrrolizines] with high regio- and stereospecificity. In one compound, the supra­molecular assembly is three-dimensional, but in the other only isolated hydrogen-bonded dimers are found.

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The structure of the thermodynamically stable polymorph I of ganciclovir is reported for the first time and compared with the metastable polymorph II.

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The structural analysis of the terpyridine-based compound (ITPH3)2[ZnCl4]3·H2O [(ITPH3)3+ is the triply protonated cation of 4′-(isoquinolin-4-yl)-2,2′:6′,2′′-terpyridine] demonstrates the concerted way in which a variety of noncovalent inter­actions, viz. hydrogen bonding, π–π and anion⋯π, participate in the crystal packing. An unexpected large enrichment ratio between the cationic C⋯N contacts can be understood in the light of their correlation with the atomic and ring NBO (natural bond order) charges.

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The reaction of a mixed carbocyclic/N-heterocyclic carbene Pd complex with an excess of iodine results in the surprising removal of a bromide ligand and the formation of a dimeric complex with penta­iodide counter-ions.

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A triclinic phase of 1-(4-hex­yloxy-3-hy­droxy­phen­yl)ethanone is described and compared with the previously reported ortho­rhom­bic phase. The polymorphic phase transition involving the structures is analyzed.

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New coordination compounds based on zinc thio­cyanate, namely (acetone thio­semicarbazone-κ2N1,S)bis­(iso­thio­cyanato-κN)zinc(II) monohydrate and di­aqua­tetra­kis­(urea-κO)zinc(II) tetra­kis­(iso­thio­cyanato-κN)zinc(II), produce fluorescence (blue and green, respectively) upon irradiation with violet light. The spectral properties were correlated with the observed mol­ecular and supra­molecular structures.

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In order to study the influence of the environment on the conformation of (Z)-5-(4-chloro­benzyl­idene)-2-[4-(2-hy­droxy­eth­yl)piperazin-1-yl]-3H-imidazol-4(5H)-one, the salts with picolinic and 4-nitro­phenyl­acetic acids were prepared. In both crystal structures, the imidazolone mol­ecule is protonated at an N atom of the piperazine ring by proton transfer from the corresponding acid. The carboxyl­ate groups are engaged in hydrogen bonds with the cations, resulting in different orientations of the hy­droxy­ethyl group.

book reviews

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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