issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

September 2017 issue

Highlighted illustration

Cover illustration: A bi­pyridine-ligated zinc-flavonolate complex exhibiting bridging flavonolate coordination has been characterized by single-crystal X-ray crystallography. In aceto­nitrile, this compound dissociates into monomers and undergoes visible-light-induced CO release. See Sorenson, Popova, Arif & Berreau [Acta Cryst. (2017), C73, 703-709].

editorial


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The IUCr, which was established 70 years ago, will be celebrating 70 years of peer-reviewed publications in 2018. Three of its journals, including IUCrJ, are ranked in the top 10% of all journals, with the remainder striving to be in the top quartile in the next five years.

research papers


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The crystal structure of dibenzo-21-crown-7 is modelled using invarioms, as well as independent spherical atoms. Inter­molecular inter­actions are discussed and inter­preted based on analyses of the Hirshfeld surface, the electrostatic potential and computed inter­action energies.

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ortho-Substituted 1-aryl­urazole radicals favor the formation of tetra­zane dimers rather than existing predominantly as independent free radicals like many other urazole radicals. The X-ray crystal structure of one of these dimers agreed well with a computational model and readily explained unusual shielding effects observed for some signals in the 1H NMR spectrum.

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A new polymorph of 1,3,5-tri­fluoro-2,4,6-tri­iodo­benzene is reported. On the basis of the experimental melting points and enthalpies, and also the calculated cohesion energies, the relative stabilities of both polymorphs have been established and analyzed in terms of the crystal structures and the noncovalent inter­actions present.

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Three complexes containing either ZnII or CdII coordinated by 4-amino-3,5-bis­(pyridin-2-yl)-1,2,4-triazole and polynitrile ligands have been synthesized, their structures determined and their photoluminescence properties explored.

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To enable a comparison between a C—H⋯X hydrogen bond and a halogen bond, the structures of the two fluorous-substituted pyridinium iodide salts 4-[(2,2-di­fluoro­eth­oxy)meth­yl]pyridinium iodide and 4-[(3-chloro-2,2,3,3-tetra­fluoro­prop­oxy)meth­yl]pyridinium iodide have been determined.

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A salt of a (cryptand)potassium cation and a complex anion is described in which the central FeII atom is five-coordinated by an imidazolyl-substituted porphyrin and an imidazolate ligand.

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Y3Au4 (triyttrium tetra­gold) and Y14Au51 (tetra­deca­yttrium henpenta­contagold), two binary representatives of Au-rich rare earth systems, crystallize with the space groups R\overline{3} and P6/m, adopting the Pu3Pd4 and Gd14Ag51 structure types, respectively.

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The luminescent complex di­chlorido­[5,6-dimethyl-2-(pyridin-2-yl)-1-(pyridin-2-ylmeth­yl)-1H-benzimidazole-κ2N2,N3]platinum(II) exhibits a weak inter­molecular anagostic Pt⋯H inter­action. DFT calculations were used to estimate the strength of the inter­action.

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A bi­pyridine-ligated zinc–flavonolate complex exhibiting bridging flavonolate coordination has been characterized by single-crystal X-ray crystallography. In aceto­nitrile, this compound dissociates into monomers and undergoes visible-light-induced CO release.

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A fluoro­phore-labelled copper complex has been designed, synthesized and structurally characterized. A cyclic water–perchlorate anionic cluster, i.e. [(ClO4)2(H2O)2]2−, has been identified within the structure.

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The sotagliflozin mol­ecule exhibits two fundamentally different mol­ecular conformations in form 1 and the monohydrate. Hydrogen-bonded layer structures are based on inter­actions involving the –OH groups of the xyloside unit.

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With MBr2 (M = Cd, Hg), 3-(pyridin-4-yl)acetyl­acetone forms bromide-bridged adducts having N—M bonds. When the CdII and HgII derivatives react in solution or in the solid simultaneously, the N-donor ligand is redistributed and exclusively binds to CdII, producing a well-ordered bimetallic chain polymer.

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Repeated cycling through a reversible order–disorder phase transition in a crystal of a cobalt orotate complex produces an arrested transformation, leaving the sample with both triclinic and monoclinic domains. Independent determinations of the two structures were carried out from single-phase samples and the partial transition permitted simultaneous structure determination of the two phases at a temperature at which one of them is not expected to exist independently.

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A salt, trimethoprimium (TMP) ferrocene-1-carboxyl­ate, and a cocrystal, 4-amino-5-chloro-2,6-di­methyl­pyrimidine (ACDPY)–ferrocene-1-carb­oxy­lic acid (1/1), have been synthesized and characterized by single-crystal X-ray diffraction. The supra­molecular architectures are generated by different hydrogen-bonding inter­actions, and weak stacking inter­actions stabilize both crystal structures.

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A unique three-dimensional cadmium(II) coordination polymer was prepared based on the self-assembly of Cd(NO3)2·4H2O, benzene-1,3,5-tri­carb­oxy­lic acid and 1,4-bis­(1,2,4-triazol-1-yl)but-2-ene under hydro­thermal conditions. This coordination polymer can be simplified as a 4,6-connected framework with the point symbol (425262)(425962.7.8).

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A novel PdII complex bearing the zwitterionic [4-(di­methyl­amino)­pyridinium-1-yl]cyclo­hepta­trienide ligand, aside from solvent ligands, has been synthesized and its structure is discussed in comparison to the known halide-containing derivatives.

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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