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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

September 2015 issue

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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

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Research communications

The first papers in this new format were published in July 2014. Research communications are longer papers with new text sections designed to help authors bring out the science behind their structure determinations. Figures are included in the published paper and, for the first time in Acta E, individual reports are not limited to single structure determinations. The Research communications format will make Acta E the natural home for structure determinations with interesting science to report.

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