issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

December 2018 issue

Highlighted illustration

Cover illustration: Single-crystal neutron diffraction at 2.5 K and a subset of neutron data collected at 170 K, combined with information from X-ray diffraction at the same temperature, suggest static disorder for the proton in the short intra­molecular hydrogen bond of 3-[2-(pyridin-4-yl)eth­yl]pentane-2,4-dione. See Truong, Meven & Englert [Acta Cryst. (2018), C74, 1635-1640].

polyoxometalates


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A series of 12 inorganic–organic hybrid 4f-substituted arsenotungstates decorated with 3d-based complexes along with organic ligands (acetate and 1,10-phenanthroline) have been synthesized under open-air conditions and characterized by SC-XRD, PXRD, FT–IR, UV–Vis and thermogravimetric analysis.

research papers


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The crystal structure of a racemic benzazepine derivative shows an infrequent kind of substitutional disorder where a conformer of one enanti­omer replaces the equivalent conformer of the other enanti­omer.

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A cadmium(II) compound prepared by reaction of Cd(NO3)2·6H2O with 1,3-phenyl­enedi­acetic acid and 1,3-bis­(2-methyl-1H-imidazol-1-yl)benzene in H2O, possesses a new (4,4) two-dimensional CdII coordination polymeric structure parallel to the bc plane. The compound exhibits strong fluorescence emissions and a highly photocatalytic degradation activity for the degradation of methyl­ene blue in the solid state at room temperature.

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Hydro­thermal reaction between Cd(NO3)2·4H2O, 4,4′-oxydi­benzoic acid and trans-1,2-bis­(pyridin-3-yl)ethyl­ene gave rise to colourless block-shaped crystals of a three-dimensional (4,5)-connected coordination network with the rare TCS (ThCr2Si2 prototype) topology. The title compound exhibits good thermal stability and photoluminescence properties.

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A tyraminium barbitalate solvomorph (pseudopolymorph) contains disordered chloro­form mol­ecules and its Z′ value is 4. A second solvomorph, a rare example of a crystal structure with a hydrogen-bonded R_{3}^{3}(12) ring motif, exhibits a layered structure, with cavities containing disordered water and ethanol mol­ecules.

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The crystal structure of Na5FeSi4O12, crystallized from a stoichiometric glass, was solved by single-crystal X-ray diffraction. Fe is present in its trivalent state and occupies a single unique octa­hedral site, while Na occurs in several disordered independent positions.

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The new material Rb2Ag1+3xIn1–x(MoO4)3 (0 ≤ x ≤ 0.02) extends the series of rhombohedral framework molybdates with a ∼ 10 Å and long c axes. The compound undergoes a `blurred' first-order phase transition at 535 K with increasing electrical conductivity up to 1.1 × 10−2 S cm−1 at 720 K.

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The N—H⋯O hydrogen bonds were studied, both theoretically and experimentally, in two new phospho­rus(V)-based structures. A comparison was made with regard to the O atoms of the P=O or C—O—P groups.

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Rhodamine 6G-labelled hydra­zone CoII complexes with an N4O2 donor set show inter­molecular π–π stacking inter­actions between xanthene moieties to form a supra­molecular one-dimensional chain structure. The ring-opened rhodamine 6G ligands are responsible for a green fluorescence and the temperature-dependent magnetic susceptibilities of the complexes are dominated by the structural distortion and spin-orbit coupling of CoII.

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Three new polysubstituted monoterpenic thia­zolidin-4-ones were synthesized starting from the corresponding thio­semicarbazones obtained from naturally occurring (R)-camphor. All the newly obtained thia­zolidin-4-ones have been fully characterized by HRMS and 1H and 13C (1D and 2D) NMR spectroscopy, and two of them were identified by single-crystal X-ray crystallography, confirming the synthetic pathway and the spectroscopic analyses.

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Single-crystal neutron diffraction at 2.5 K and a subset of neutron data collected at 170 K, combined with information from X-ray diffraction at the same temperature, suggest static disorder for the proton in the short intra­molecular hydrogen bond of 3-[2-(pyridin-4-yl)eth­yl]pentane-2,4-dione.

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Iron(II) complexes of the ortho-tri­aza­cyclo­phane 1,4-di­methyl­tribenzo[b,e,h][1,4,7]tri­aza­cyclo­nona-2,5,8-triene (L1) have been prepared from Fe[N(SiMe3)2]2. Diiron(II) complex Fe2(L1)4 and monoiron complex (L1)2Fe(THF)2 reversibly convert into each other by addition or removal of tetra­hydro­furan (THF). The ligand is present as the asymmetric saddle rather than the expected bowl-shaped crown conformer, preventing chelating κ3-coordination to the metal. Diiron complex Fe2(L1)4 was also studied computationally to reveal bonding and charges.

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Double and quadruple ribbons of copper(I) iodide coordinated with thio­urea-derived organic ligands have been synthesized and characterized. (CuI)n kernels show similarity to phase V of the high-pressure structure of copper(I) iodide.

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The polymorphism of four bis-hydrazone compounds is discussed. A small conformational adjustment of the mol­ecules in the crystal structure of two of the compounds leads to simple polymorphism. Conformational polymorphism has been observed in the other two compounds due to conformational changes of the mol­ecules in the crystal structures.

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Two new steroids containing chloro and formyl substituents in ring A have been synthesized from ketosteroid precursors using the Vilsmeier reaction and characterized spectroscopically, and the crystal structures of three such compounds have been determined. When the fusion between rings A and B is trans, 3-chloro-2-formyl products are formed, but when this ring fusion is cis, a 3-chloro-4-formyl product is formed.

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Supra­molecular bonding in a series of symmetrical and unsymmetrical vinyl­acetyl­ene-substituted cyclo­alkyl ketones was investigated. Motifs typical for acentric crystals are revealed.

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Searches for new tuberculostatics are important considering the occurrence of drug-resistant strains of Mycobacterium tuberculosis. The structures of two benzimidazoles – potentially tuberculostatic compounds – were determined by X-ray diffraction.

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Various computationally cheap tools are applied to five bromo­methyl­ated azo­benzene derivatives in order to provide insight into their crystal packing arrangements. The procedures and caveats for the various tools are discussed in detail. We find a surprising lack of halogen–halogen inter­actions in the structures.

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The absolute configurations for six thio­barbituric acid (TBA) derivatives were confirmed by single-crystal X-ray crystallography, which indicates the formation of intra­molecular hydrogen bonding in all cases and inter­molecular hydrogen bonding in one case.

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The new ternary arsenide Rb3Cu3As2 is isotypic with K3Cu3P2. The structure features layers of inter­linked CuAs2 linear moieties.

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Two ZnII-based coordination polymers were synthesized by the hydro­thermal method, using Zn(NO3)2·6H2O and furan-2,5-di­carb­oxy­lic acid, one polymer exhibiting two-dimensional networks consisted of 21 double-stranded helices and the other a three-dimensional network, with the pores filled with cations and solvent mol­ecules.

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The crystal structures of three protonated benzenedi­amine salts with sulfate, perchlorate, and tetra­choridozincate(II) counter-ions are reported. The sulfate salt is a second crystalline modification of a previously reported compound. Hydrogen-bonding inter­actions are explored using Hirshfeld surface analysis and DFT calculations.

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The syntheses and structures of five new platinum(II) complexes bearing (iso)propyl eugenoxyacetate and quinolines are presented, as well as their in vitro cytotoxicity on four human cancer cell lines.

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The lead-free perovskite-type compound tetra­kis­(1,2,3-tri­methyl­imidazolium) di-μ3-iodido-tetra-μ2-iodido-deca­iodido­tetra­bis­muth(III), (C6H11N2)4[Bi4I16], has been successfully synthesized by a simple solvothermal method. It exhibits a zero-dimensional tetra­meric structure, including edge-sharing [Bi4I16]4− distorted octa­hedra. The band gap of 2.0 eV is close to that of (NH4)3[Bi2I9].

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Among the structures of three isomers, the 6-chloro-1-phenyl­indolin-2-one crystal exhibits a phase transition from the monoclinic space group P21/c at 295 K to triclinic P\overline{1} at 90 K, which may be associated with the oscillation-frozen state of the phenyl group of the mol­ecule.

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Two polymorphic modifications of 6-hy­droxy-N-(4-meth­oxy­phen­yl)-4-oxo-2,4-di­hydro-1H-pyrrolo­[3,2,1-ij]quinoline-5-carboxamide possessing strong diuretic properties have been studied comprehensively. Differences in the crystal packing have been analyzed using a method based on a comparison of pairwise inter­action energies in the crystal phase.

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The crystal structure of divanillin was solved and refined from laboratory powder X-ray diffraction data. The crystal structure is composed of an intricate diamond-type arrangement of four interpenetrating hydrogen-bonded networks that explains the different solubilities of the freshly synthesized material and the product aged for 15 min in the mother liquor.

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This work focuses on the self-assembly of 4,4′-(anthracene-9,10-di­yl)di­benzoic acid with ZnII, and the different outcomes based on metal loading and choice of solvent.

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)

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