issue contents

Journal logoSTRUCTURAL
ISSN: 2053-2296

June 2020 issue

Highlighted illustration

Cover illustration: Asymmetric NO2...NO2 inter­actions are responsible for the assembly of trigonal nets in the structure of 3,5,7-tri­nitro-1-aza­adam­an­tane and are significant for the breaking of inversion symmetry and the generation of supra­molecular polarity. See Domasevitch, Senchyk & Krautscheid [Acta Cryst. (2020), C76, 598-604].

research papers

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Small finite telluride anions are found as dominant species in the anionic layers of modulated LaTe1.82(1), corresponding to its semiconducting properties.

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The crystal structure of the new monoclinic ternary gallide MgCoGa2 has been determined by the single-crystal method. The MgCoGa2 structure type represents the structure family based on YPd2Si and Fe3C.

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Two ZnII-based coordination polymers were prepared by solvothermal synthesis using biphenyl-2,2′,5,5′-tetra­carb­oxy­lic acid and ZnCl2·4H2O under the control of flexible N-donor ligands. In the structures, the ZnII ions adopt distorted tetra­hedral geometries and are bound by tetra­carboxyl­ate ligands to produce a two-dimensional layer in one com­plex and a three-dimensional network in the other. Furthermore, the luminescence properties of the com­plexes were investigated and the ferroelectric properties of one of the com­plexes were shown to be a result of its polar point group C2v.

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The role of I⋯N halogen bonding as a driving force to organize the organic solid state to achieve a [2 + 2] cyclo­addition reaction is presented. Within the cocrystal, the halogen-bond donor 1,2-di­iodo­perchloro­benzene is found to π–π stack in a homogeneous and face-to-face pattern, thereby positioning the reactant mol­ecule, trans-1,2-bis­(pyridin-4-yl)ethyl­ene, in the correct orientation to undergo a solid-state photoreaction.

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The crystal structures of six halobismuth(III) salts of variously substituted amino­pyridinium cations are reported. Discrete mononuclear [BiCl6]3− and dinuclear [Bi2X10]4− anions (X = Cl or Br), and polymeric cis-double-halo-bridged [BinX4n]n anionic chains (X = Br or I) were observed. The supra­molecular networks formed by classic N—H⋯X hydrogen bonds include ladders, bilayers and three-dimensional frameworks.

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In the salt 1-(o-tol­yl)biguanidium chloride, a correlation between electrostatic energy and contact enrichment is found only for the strongly attractive (N—H⋯Cl) and repulsive contacts. Electrostatic energies between moieties reveal that inter­acting biguanidium cation pairs are repulsive and that the crystal is maintained by attractive cation⋯Cl dimers.

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Iodination of Ph2Te2Se by mol­ecular iodine is directed towards the Te atom and yields PhTeSeTeI2Ph. The mol­ecule can be considered as a chimera of PhTeSeR, PhTeSeTePh and R′TeI2Ph fragments. The energies of the inter­molecular inter­actions have been calculated and analyzed.

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The ternary bis­muthide Li3–xyInxBi (x ≃ 0.14, y ≃ 0.29) crystallizes in a 2 × 2 × 2 superstructure of the anti-BiF3 type. A delicate inter­play between Li/In substitutional disorder and Li deficiency determines the electronic stability of the structure.

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Anisotropic displacement parameters for the isomorphous compounds 1-(halometh­yl)-3-nitro­benzene (halo = chloro and bromo) were calculated from first principles and determined by X-ray diffraction experiments. Unexpectedly, the experiment for the bromo compound proved more challenging than theory.

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Asymmetric NO2⋯NO2 inter­actions are responsible for the assembly of trigonal nets in the structure of 3,5,7-tri­nitro-1-aza­adam­an­tane and are significant for the breaking of inversion symmetry and the generation of supra­molecular polarity.

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The tridentate ligand 4,4′,4′′-(4,4,8,8,12,12-hexa­methyl-8,12-di­hydro-4H-benzo[9,1]quin­oli­zino[3,4,5,6,7-defg]acridine-2,6,10-tri­yl)tri­ben­zoic acid was characterized together with two coordination polymers with Cd and Zn cores. The photophysical properties of the three com­pounds were examined by direct measurements and com­putational models.

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The redox-active CoII atoms of a metal–organic framework (MOF) constructed from 4,4′,4′′,4′′′-(ethene-1,1,2,2-tetra­yl)tetra­benzoic acid and 4,4′-bipyridyl as four-point- and two-point-connected nodes, respectively, could be used as the catalytic sites for hydrogen production via water splitting.

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The FeIIIS2N2O2 chromophore of ammonium bis­[salicyl­aldehyde thio­semi­car­ba­zon­ato(2−)]iron(III) contains two O,N,S-donating salicyl­aldehyde thio­semi­car­ba­zon­ate(2−) ligands in perpendicular planes, with the O and S atoms in cis and the N atoms in trans positions. The FeIII ion is in the low-spin state at 100 K. Systematic twinning by metric pseudomerohedry is explained by application of the order–disorder (OD) theory.

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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