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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

May 2020 issue

Highlighted illustration

Cover illustration: The crystal structure is reported of a three-dimensional anionic CuICN network with noncoordinated protonated N-methyl­ethano­lamine cations providing charge neutrality. Pairs of cuprophilic Cu atoms are bridged by [mu]3-cyanide groups which link these units into 43 spirals along the c axis, and these are linked together by other cyanide groups. On heating the com­pound to 280 °C, a CuCN residue is formed, while further heating leaves a residue of elemental copper, isolated as the oxide. See Koenigsmann, Rachid, Sheedy & Corfield [Acta Cryst. (2020), C76, 405-411].

research papers


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A novel one-dimensional coordination polymer was synthesized from manganese(III) and 5,10,15,20-tetra­kis­(pyridin-3-yl)-21H,23H-porphine. The chains are further connected through C—H⋯Cl inter­actions, forming a two-dimensional network. This polymer shows a red photoluminescence that originates from ligand-to-ligand charge transfer (LLCT) with partial metal-to-ligand charge transfer (MLCT), as revealed by TDDFT theoretical calculations.

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Two 2,3′-bi­pyridine derivatives have been synthesized and their structures characterized by single-crystal X-ray diffraction. Their photophysical properties show that both com­pounds have a large triplet energy and can act as potentials host materials in OLED applications.

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The crystal structure of the tinidazole–vanillic acid cocrystal is reported. The energy framework analysis, together with inter­action energy calculations, indicates that the cocrystal inherits strong inter­actions from the individual components, which accounts for the enhanced thermal stability and reduced dissolution rate.

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Two 3D Co–MOFs were synthesized from 5-(hy­droxy­meth­yl)isophthalic acid and rigid auxiliary ligands under similar hydro­thermal reaction con­ditions. UV–Vis spectra and Mott–Schottky measurements further con­firmed that the two com­plexes are typical n-type semicon­ductors.

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The crystal structure is reported of a three-dimensional anionic CuICN network with noncoordinated protonated N-methyl­ethano­lamine cations providing charge neutrality. Pairs of cuprophilic Cu atoms are bridged by μ3-cyanide groups which link these units into 43 spirals along the c axis, and these are linked together by other cyanide groups. On heating the com­pound to 280 °C, a CuCN residue is formed, while further heating leaves a residue of elemental copper, isolated as the oxide.

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Reactions between the new bis-pyridyl bis-amide ligand 5-methyl-N,N′-bis­(pyridin-4-yl)benzene-1,3-dicarboxamide and Fe(NCS)2 were carried out under slow evaporation or diffusion conditions, leading to two homometallic com­plexes with a mononuclear and a 2D sheet structure, respectively.

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A new two-dimensional (2D) coordination polymer based on the macrocyclic nickel(II) building unit Ni(cyclam)2+ (cyclam is 1,4,8,11-tetra­aza­cyclo­tetra­decane) and 4,4′-(di­methyl­silanedi­yl)diphthalic acid possesses a lamellar structure. In the absence of methanol, the reaction leads to an essentially different product, as supported by PXRD, thermogravimetric analysis and diffuse reflectance spectroscopy.

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The crystal structure of Na2SO3(H2O)7 shows close structural similarities with Na2CO3(H2O)7, though the two hepta­hydrates belong to different crystal systems (monoclinic and ortho­rhom­bic, respectively) and contain anions with different shapes.

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Ten novel 3-(2-aryl-2-oxoeth­yl)-3-hy­droxy­indolin-2-ones have been synthesized, mostly in excellent yield, and characterized spectroscopically, and nine of these have been dehydrated to the corresponding (E)-3-(2-aryl-2-oxo­ethyl­idene)indolin-2-ones, also in excellent yield, and again characterized spectroscopically. The structures of four of the former and five of the latter are reported, and all show different patterns of supra­molecular assembly.

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An efficient synthesis of 1-aryl­isochromeno[3,4-d][1,2,3]triazol-5(1H)-ones is reported, along with the structures of four examples and the structure of a ring-opened transesterification product.

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Electron diffraction investigations were performed for the first time to unambiguously clarify the space group of the multiferroic ceramic Bi5Ti3FeO15 at room temperature. The present study has confirmed that the space group of Bi5Ti3FeO15 ceramic is A21am rather than Fmm2 or Pnn2, which was a challenge for X-ray diffraction.

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The role of activated pyrimidines and bi­pyrimidines as ditopic halogen-bond acceptors is demonstrated.

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Seven new 4,6-dimethyl-2-pyrimido(thio)­nium halides were synthesized and characterized. In the discussion, they are com­pared to three chloride derivatives described previously in the literature. In these ten com­pounds, hydrogen-bond patterns form chains, ribbons or layers. Four com­pounds exhibit luminescent properties.

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The shapes and geometries of the ZnII and HgII com­plexes of N,N′-(cyclo­hexane-1,2-diyl­idene)bis­(4-fluoro­benzo­hydrazide) are quite different. The com­plexes have the ability to act as anti­microbial agents against some bacterial strains.

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8a-Aryl­hexa­hydro­pyrrolo­[1,2-a]pyrimidin-6(1H)-ones are bicyclic mol­ecules consisting of two portions, namely hexa­hydro­pyrimidine and pyrrolidone rings, together with homologous aromatic substituents. Hirshfeld surface analysis revealed the absence of π–π stacking inter­actions and gave an insight into the architecture of the crystals.

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The crystal structure of the important bioactive flavonoid Oroxylin A (6-meth­oxy­chrysin) is reported for the first time and com­pared to those of its regioisomers Negletein and Wogonin. The latter crystallizes as a monohydrate from ethanol or as a sesquihydrate from di­chloro­methane or methanol.

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An extended version of the widely used quinoline-based 2-(pyridin-4-yl)quinoline-4-carb­oxy­lic acid ligand was employed to test the impact of an additional pyridyl coordination site on the formation of a copper(II) com­plex.

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The previously unknown monoclinic form of potassium carnallite, KCl·MgCl2·6H2O, was found as a metastable phase occurring during crystallization studies of potash salt solutions.

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7-Iodo-5-aza-7-de­aza­guanosine represents a base-modified nucleoside with an entirely different recognition pattern as the parent purine com­pound. It shows an anti conformation at the glycosylic bond and an N conformation (O4′-endo) for the ribose moiety. Packing is controlled by hydrogen bonds and by a 7-iodo contact to 2′-oxygen of the ribose moiety.

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The dimethyl sulfoxide solvate of 2,3,5,6-tetra­fluoro-1,4-di­iodo­benzene is polymorphic; one polymorph undergoes a phase transformation on cooling, associated with re-orientation of the dimethyl sulfoxide mol­ecules.

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.

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