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September 2015 issue
research communications
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The asymmetric unit contains two independent molecules, each consisting of an eight-membered ring with two four-membered rings fused on either side.
CCDC reference: 1415865
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The non-H atoms in the molecules of three closely-related 4-amino-3-methyl-1H-1,2,4-triazole-5-thiones are either exactly or very nearly co-planar, and the compounds exhibit hydrogen-bonded supramolecular assembly in two, one or zero dimensions.
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The whole molecule of the title Schiff base is generated by twofold rotational symmetry. It crystallizes as a bis-zwitterion, and there are two intramolecular N—H⋯O hydrogen bonds present. In the crystal, molecules are linked by pairs of C—H⋯O hydrogen bonds forming ribbons propagating along [001].
CCDC reference: 1416064
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The crystal structure of enantiopure (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a- tetrahydro-1,3-benzodioxole-4,5-diol shows that the absolute configuration determined from the synthesis pathway agrees with that determined by X-ray analysis.
CCDC reference: 1416687
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In this first crystal structure of an Ru complex with 6′,6"-bis(pyridin-2-yl)-2,2′:4′,4":2",2"'-quaterpyridine, a `half' of the ligand (one of the two terpyridyl units) is N^N^N mer-coordinated, whereas the other is free and adopts a trans,trans conformation about the interannular C—C bonds. The crystal packing features π–π stacking interactions between tpy–tpy ligands.
CCDC reference: 1416756
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The title compound, [Cd(C5H2N5)2(C3H7NO)2]n, is a two-dimensional coordination polymer extending parallel to (100). Notably, both the primary amino group and the cyano groups are involved in hydrogen-bonding interactions with DMF ligands to direct the assembly and stabilize the crystal packing.
CCDC reference: 1416545
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A pentacoordinated Zn2+ ion is found in each independent complex molecule of the title compound; the asymmetric unit is completed by three conformationally flexible non-coordinating benzylamine molecules. Supramolecular layers sustained by N—H⋯N and N—H⋯π interactions are found in the crystal packing; these are connected by π–π contacts.
CCDC reference: 1415614
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A novel hexamolybdate(VI) polyanion protonated by an extra H atom is an unexpected polyanion species among the B-series Anderson-type polyoxometalates (POMs). The extra (seventh) H atom does not lie on a crystallographic centre of symmetry, but is located at the mid-point between two μ2-O atoms of adjacent polyanions, and forms a very short hydrogen bond.
CCDC reference: 1417467
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The title compounds, (I), (II) and (III), are indole derivatives. Compounds (I) and (II) present two independent moieties in the asymmetric unit, and their packing is led by C—H⋯O hydrogen bonds and C—H⋯π interactions. In compound (III), the C—H⋯O hydrogen bonds form (22) inversion dimers.
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In the title compound, the planes of the phenoxy and phthalonitrile rings are oriented at a dihedral angle of 60.39 (5)°. In the crystal, molecules are linked by O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds, forming slabs parallel to (100). The slabs are linked by a pair of inversion-related C—H⋯N hydrogen bonds, forming a three-dimensional structure.
CCDC reference: 1418026
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In the title compound, there are intermolecular S=O⋯N(nitro) interactions, with an O⋯N distance of 2.9840 (18) Å, between inversion-related molecules. The aromatic rings attached to the SO3 group are oriented in a gauche fashion around the ester S—O bond, with a C—S—O—C torsion angle of 84.68 (11)°.
CCDC reference: 1418463
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Three N-(aryl)-2,2,2-tribromoacetamides show different weak interactions in their crystal structures.
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The CrIII ion in the title cationic complex is coordinated by four N atoms from the macrocyclic ligand, one water molecule and one chloride in a cis geometry, displaying a distorted octahedral environment. The crystal packing is stabilized by N—H⋯Cl, O—H⋯Cl and O—H⋯O hydrogen bonds.
CCDC reference: 1419197
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The geometry around silver(I) metal atom in the title complex is distorted square planar with two normal Ag—N bonds and two long Ag—N bonds.
CCDC reference: 1419095
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The title compound, [Hg(C3H8N2S)2Cl2], is isotypic with its Zn and Cd analogues, having the transition metal in a distorted tetrahedral Cl2S2 coordination environment.
CCDC reference: 1419298
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The tetrahedral tetrachloridocobaltate(II) anion is linked to bis(2-methyl-1H-imidazol-3-ium) cations through N—H⋯Cl hydrogen bonds, resulting in a layered arrangement parallel to (100).
CCDC reference: 1415257
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The RuII atom in the title complex is surrounded by a distorted Cl2N4 coordination set. In the crystal structure, adjacent complex molecules are connected through C—H⋯Cl hydrogen-bonding interactions into a layered arrangement parallel to (100). Additional C—H⋯Br hydrogen-bonding interactions along with π–π stacking interactions complete a three-dimensional supramolecular network.
CCDC reference: 1419653
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Synthesis and structural characterization of a new gold(I) complex with di-2-pyridyl ketone phenylthiosemicarbazone, [AuCl(C18H16N5S)]Cl·1.5H2O
CCDC reference: 1419509
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In contrast to other similar compounds, [FeCl2(C14H30N4)]PF6 is a monomer. Comparison with the mononuclear Fe2+ complex of the same ligand shows that the smaller Fe3+ ion is more fully engulfed by the cavity of the bicyclic ligand. Comparison with the μ-oxo dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane prevent dimerization upon oxidation.
CCDC reference: 1419250
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[Cr(μ-mdea)Cu(μ-Hmdea)(NCS)2H2O], (where mdeaH2 is N-methyldiethanolamine) is formed as a neutral heterometal CuII/CrIII complex whose molecular structure is based on a binuclear {CuCr(μ-O)2} core. In the crystal, the binuclear complexes are linked via two pairs of O—H⋯O hydrogen bonds to form inversion dimers, which are arranged in columns parallel to the a axis.
CCDC reference: 1419706
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In the solvated dinuclear complex [Cu2Br2(ATU)(dppm)2]·2CH3CN, both Cu+ ions adopt distorted tetrahedral geometries, being coordinated by one terminal Br atom, one μ2-S atom of the bridging ATU ligand and two P atoms of the bridging dppm ligands. Within the complex, intramolecular C—H⋯S, C—H⋯π, N—H⋯Br and π–π stacking interactions are observed. In the crystal, the components are linked by N—H⋯Br and C—H⋯N hydrogen bonds and weak π–π stacking interactions, generating chains propagating in the [100] direction.
CCDC reference: 1419827
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The title compound, C13H10N2O7S, was solved in the orthorhombic space group Pna21. The aromatic substituents on the sulfonate group are oriented gauche to one another with a C—O—S—C torsion angle of −62.0 (3)°. The supramolecular features that contribute to the crystal lattice are offset π-π and multiple C—H⋯O interactions.
CCDC reference: 1419864
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A novel naphthoxazine has been synthesized and structurally characterized. In the crystal, pairs of inversion-related molecules are linked into inversion dimers via C—H⋯π interactions.
CCDC reference: 1419687
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Six closely related (2E)-3-aryl-1-(5-halogenothiophen-2-yl)prop-2-en-1-ones all have nearly planar molecular skeletons. C—H⋯O hydrogen bonds are present in only three of the structures but short Br⋯Br, Br⋯O and Cl⋯Cl contacts are also present in some of the structures.
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The title cobalt(II) complex was prepared by mixing equimolar amounts of {2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}cobalt(II) and N-ferrocenylisonicotinamide in dry dichloromethane under nitrogen and subsequently characterized by ESI–MS, IR, and single-crystal X-ray diffraction. The structure at 100 K has triclinic (P) symmetry and indicates that the complex crystallizes as a mixture of λ and δ conformers. It exhibits the expected square-pyramidal geometry about the CoII atom, and forms hydrogen-bonded dimers through the amide N—H group and one of the phenolate O atoms on adjacent molecules.
CCDC reference: 1417154
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In the packing of the title compound, Ni(H2O)6 is acting as a glue between neighbouring zwitterionic quinoline derivatives which are not directly complexing with NiII.
CCDC reference: 1419884
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Single crystals of CaIrO3 were grown from a CaCl2 flux at atmospheric pressure and crystallized with the post-perovskite type of structure. The crystal structure is reinvestigated on the basis of single-crystal X-ray diffraction data measured using a high-power X-ray source, and the atomic thermal vibration behavior is discussed in terms of the coordination environments.
CCDC reference: 1419830
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The structure of bis(3-bromomesityl)8-quinolyliniumboron(III) tribromide is reported: the refinement indicates that a degree of `over-bromination' of the cation has occurred.
CCDC reference: 1419502
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