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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

September 2015 issue

Highlighted illustration

Cover illustration: [CoFe(C5H5)(C16H14N2O2)(C11H9N2O)] combines the functionalities of ferrocene and Co(salen) complexes and may serve as a model compound for oxygen transport. The compound crystallized as disordered [lambda] and [delta] conformers, but a careful analysis of the diffraction data allowed the different salen ring conformations to be established (almost planar in the [lambda] conformer and puckered in the [delta] conformer). See: Brautigam, Herholdt, Farnsworth, Brudi, McDonald, Wu & Contakes [Acta Cryst. (2015). E71, 1100-1104].

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.

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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].

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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.

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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.

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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.

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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.

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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.

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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 R_{2}^{2}(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.

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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)°.

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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.

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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.

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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.

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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).

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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.

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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

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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.

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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.

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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.

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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.

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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.

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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\overline{1}) 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.

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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.

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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.

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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.

data reports

metal-organic compounds













organic compounds