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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

August 2015 issue

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Cover illustration: Depression is a pervasive condition with anti-depressants that exhibit multi-modal mechanisms of action being a key target of drug development. Vortioxetine is one such drug under development and its crystal structure, and that of its methanol monosolvate, exhibit similar conformations. Thus, the aromatic rings linked by an S atom are almost perpendicular, and the N-linked atom of the piperazine ring is syn to the S. The difference in the crystal structures relates to the pivotal role of the methanol molecules which serve to link the organic molecules into hydrogen-bonded zigzag chains. See: Zhou, Gu, Sun, Hu & Wu [Acta Cryst. (2015). E71, 883-885].

research communications


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In the title compound, the Ir3+ cation is coordinated by two C atoms and four N atoms in a slightly distorted octa­hedral geometry. The asymmetric unit consists of one complex trication, three hexa­fluorido­phosphate anions and three aceto­nitrile solvent mol­ecules.

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Vortioxetine, a new drug used to treat patients with major depressive disorder, has been crystallized as the free base and its methanol monosolvate. In both structures, the vortioxetine mol­ecules have similar conformations.

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In 1,1′-bis­(di­phenyl­thio­phosphor­yl)ferrocene, the S atoms lie to the same side of the mol­ecule. By contrast to this almost syn disposition, in a previous form, the Fe atom lies on a centre of inversion so that the S atoms are strictly anti.

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A dinuclear Cd 3-carb­oxy-6-methyl­pyridine-2-carboxyl­ate complex is reported, in which the anionic ligand displays an unusual μ23 coordination mode. The crystal structure consists of hydrogen-bonded planar arrays held by X—H⋯O (X = O,C) and X—O⋯π(ring) (X = N,O) inter­actions, leaving inter­stitial columnar voids.

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Compared to the corresponding hydrate, the space-demanding solvent ligand N,N′-di­methyl­propyl­eneurea [dmpu; systematic name: 1,3-di­methyl­tetra­hydro­pyrimidin-2(1H)-one] often lowers the coordination number of metal ions. For dmpu-solvated aluminium iodide, the resulting complex is a di-μ2-hydroxide dimer with AlO5 centres.

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The title salt adduct comprises two cyclo­hexyl­ammonium cations, one succinate anion and one mol­ecule of succinic acid, linked together through inter­molecular hydrogen-bonding inter­actions giving a two-dimensional layer-like self-assembly lying parallel to (010).

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In the crystal of this dichlorinated 3-formyl­chromone derivative, mol­ecules are linked through stacking inter­actions, C—H⋯O hydrogen bonds and short C⋯O contacts. Halogen bonds between the formyl O and Cl atoms and type II halogen–halogen contacts between the Cl atoms are also formed.

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A novel calcium benzoate complex, [Ca(C7H5O2)2(C2H6OS)], has been synthesized and structurally characterized. The compound has a chain polymeric structure stabilized by C—H⋯π inter­actions.

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The complex cation of the title compound includes one CoII atom with a distorted octa­hedral coordination environment defined by six N atoms from three bidentate phenanthroline ligands. The non-coordinating N,N′-(1,4-phenyl­enedicarbon­yl)diglycine ligand links the cationic building blocks via C—H⋯O contacts and through lone-pair⋯π inter­actions. Further observed non-covalent inter­actions contribute to the consolidation of the supra­molecular network.

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In the title spiro-pyrrolizidine derivative, the di­fluoro­phenyl group is oriented at an angle of 54.3 (1)° with respect to the oxindole moiety. In the crystal, mol­ecules are linked via N—H⋯O hydrogen bonds, forming dimers with an R_{2}^{2}(8) motif.

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The PdII atoms in two N-heterocyclic carbene(NHC)/halogenide complexes show distorted square-planar coordination environments. In one complex, two NHC ligands are present, and the second complex contains an auxiliary tri­phenyl­phosphane ligand.

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The title compound is an organic salt of ibuprofen with trometamol, in which the carb­oxy­lic acid group of ibuprofen has transferred its proton to the amine N atom of trometamol. In the crystal, the ions are linked by a series of O—H⋯O and N—H⋯O hydrogen bonds, forming sheets parallel to (100).

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In the crystal structures of the three title pyran–chromene derivatives, (I)–(III), mol­ecules are linked by C—H⋯O hydrogen bonds which generate mol­ecular sheets parallel to the ab plane with R_{4}^{3}(28) loops in (I), inversion dimers with R_{2}^{2}(10) loops in (II) and chains along the b axis with R_{2}^{2}(12) ring motifs in (III).

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The trihydrated sodium salt of the herbicide picloram comprises a cationic μ2-aqua-bridged chain structure that is linked to the picloramate anions through amine N—H⋯O and water O—H⋯O and O—H⋯N hydrogen bonds.

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In the title compound, the FeIII atom is bonded to four O atoms from two chelating oxalate dianions and two O atoms from two cis aqua ligands. It has a slightly distorted octa­hedral coordination geometry. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds play an important role in the structural self-assembly.

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The AuI atoms in the dication of the title structure, [(C6H5)2PCH2P(C6H5)2Au2]Cl2·(CH3)2C=O·H2O, show an aurophilic inter­action of 2.9743 (2) Å.

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The title compound accounts among the rare essential oil of the Atlas cedar (Cedrus Atlantica) derivatives, in which three fused-ring systems surround a hexa­gonal heterocyclic ring.

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In the crystal, pairs of centrosymmetrically related mol­ecules are linked into dimers via N—H⋯O hydrogen bonds, forming R_{2}^{2}(8) ring motifs. The dimers are connected via C—H⋯O and C—H⋯Cl hydrogen bonds, forming a three-dimensional network·Semi-empirical mol­ecular orbital calculations were carried out using the AM1 method.

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In the title salt, [Fe(C5H5)(C8H13N)](HC2O4), the anions are linked via strong O—H⋯O hydrogen bonds into linear [100] chains. The cations connect to the anion through bifurcated N—H⋯(O,O′) hydrogen bonds.

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In the structure of 2,3-di­methyl­maleic anhydride, inter­molecular inter­actions are dominated by perpendicular and anti­parallel δ+C⋯δ−O carbon­yl⋯carbonyl inter­actions that give rise to a layered structure, and weak inter-sheet C—H⋯O inter­actions between these layers. Carbon­yl–carbonyl inter­actions are persistent across 13 previously reported crystal structures containing a 2,3-disubstituted maleic anhydride moiety.

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In the crystals of the two novel piperazinium salts with a 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide anion in (I) and a 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide anion in (II), the anions and cations are linked via N—H⋯O and N—H⋯N hydrogen bonds, forming sheets which are parallel to (100) in (I) and to (001) in (II). Salt (I) crystallizes with two independent 6-chloro-5-ethyl­uracil anions and two 1-phenyl­piperazine cations in the asymmetric unit.

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Two halogenated nitro­benzene derivatives have been characterized. The substitution of a Br substituent by an I atom modifies the network of halogen bonds, and gives rise to the formation of non-classical Brδ+⋯Iδ- bonds.

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Two closely related related nearly coplanar mol­ecules of 1-(3-bromo­thio­phen-2-yl)-3-(meth­oxy­phen­yl)prop-2-en-1-ones exhibit different patterns of weak inter- or intra­molecular inter­actions and crystallize in different space groups.

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The title compound is a ferrocene derivative substituted in 1,2 positions by a di­phenyl­thio­phosphoroyl and a {[4-(all­yloxy)phen­yl]sulfan­yl}methyl chain.

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The mol­ecular structure of [Fe4Cl2(acac)4(OMe)6] (acac = acetyl­acetonate) consists of a face-sharing double cubane cluster with two opposite corners missing. Weak C—H⋯Cl inter­molecular inter­actions result in a two-dimensional extended sheet structure normal to the b axis.

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In a hydrated CuII complex with 1,10-phenanthroline and 4-(methyl­sulfan­yl)benzoate ligands, a three-dimensional supra­molecular network is formed through weak inter­molecular C—H⋯O and C—H⋯S inter­actions and π-stacking between the planes of phenanthroline and the aromatic rings of symmetry-related 4-(methyl­sulfan­yl)benzoate ligands.

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[Co(acac)2(μ-OH)]2 (acac = acetyl­acetonate) is the first crystal structure reported of a dimeric transition metal bis-acac complex with OH as the bridging group. The centrosymmetric mol­ecular structure is a [Co22-OH)2] dimer with each metal coordinated by two acac ligands in a κ2-O,O′ mode.

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The title heteropolyanion has two types of protonated O atoms viz. μ3-OH, {Mo2–O(H)–Pt} and μ3-OH0.5 (disordered H atom). The [H2.5α-PtMo6O24]5.5− polyanion forms a dimer, [(H2.5α-PtMo6O24)2]11−, with 2/m symmetry, held together by two pairs μ3-O—H⋯μ1-O and one disordered μ3-O⋯H⋯μ3-O hydrogen bonds.

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Four carboxyl­ate groups of 2,4,6-tri­methyl­benzoate anions bridge two CuII cations to form a binuclear complex. Distorted square-pyramidal coordinations are completed by the pyridine N atoms of nicotinamide mol­ecules.

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The anion has an open-chain structure in which the S atom, the C atoms of the sugar chain and the oxygen atom of the hy­droxy­methyl group form an essentially all-trans chain. A three-dimensional bonding network exists in the crystal structure involving coordination of two crystallographically independent potassium ions by O atoms (one cation being hexa- and the other octa-coordinate, with each lying on a twofold rotation axis), and extensive inter­molecular O—H⋯O hydrogen bonding.

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The title compound, bis­[4′-(1,4,7,10-tetra­oxa-13-aza­cyclo­penta­decan-13-yl)-2,2′:6′,2"-terpyridine]­cobalt(III) tris­(perchlorate) methanol monosolvate monohydrate, is a novel complex in which the metal centre is hexa­coordinated.

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metal-organic compounds





organic compounds