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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

December 2014 issue

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Cover illustration: The title bis-(carborane), comprising two {1,2-closo-C2B10H11} cages, is located about a centre of inversion with the central bond length being 1.5339 (11) Å. A careful analysis of the data has enabled the establishment of an unambiguous model for disorder in the molecule. See: Man, Rosair, & Welch [Acta Cryst. (2014). E70, 462-465].

research communications


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In three potentially anti­convulsant compounds, of which two are isoindoline derivatives and one an iso­quinoline derivative, the central moiety is planar. In the crystals of all three compounds, there are C—H⋯O hydrogen bonds present linking the mol­ecules into two-dimensional slabs for the isoindoline derivatives, and into a three-dimensional framework for the iso­quinoline derivative.

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In the title compound, the two {1,2-closo-C2B10H11} cages are linked across a centre of inversion with a C—C distance of 1.5339 (11) Å. By careful analysis of the structure, it is established that the non-linking cage C atom is equally disordered over cage vertices 2 and 3.

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The hy­droxy group in this carbazole derivative is involved in an intra­molecular O—H⋯O hydrogen bond, which generates an S(6) graph-set motif. In the crystal, pairs of C—H⋯Cl hydrogen bonds link mol­ecules into inversion dimers with an R22(26) motif. Weak C—H⋯O inter­actions further link these dimers into ribbons propagating in [100].

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The crystal structure of this ternary silicide belongs to the U2Mn3Si5 structure type. The coordination polyhedra of the Gd atoms have 21 vertices, while those of the Re atoms are cubo­octa­hedra and 13-vertex polyhedra, and the Si atoms are arranged as tricapped trigonal prisms, bicapped square anti­prisms, or 11-vertex polyhedra.

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In the crystal structure of bis­(propane-1,3-di­ammonium) hexa­fluorido­aluminate di­aqua­tetra­fluorido­aluminate tetra­hydrate, two different environments of the Al3+ cations are observed, namely, AlF6 and AlF4(H2O)2.

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The title compound was synthesized by the redox reaction of copper(II) perchlorate hexa­hydrate and metallic tin in perchloric acid. Both the pyramidal [Sn(H2O)3]2+ cations and tetra­hedral perchlorate anions lie on crystallographic threefold axes.

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Since the discovery of perchlorate salts on Mars and the known occurrence of ferric salts in the regolith, there is a distinct possibility that the title compound could form on the surface of Mars. [Fe(H2O)6](ClO4)3·3H2O was crystallized from aqueous solutions at low temperatures according to the solid–liquid phase diagram.

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The title compound was crystallized according to the solid–liquid phase diagram at lower temperatures. It is built-up of SnCl4(H2O)2 octa­hedral units and lattice water mol­ecules. An intricate three-dimensional network of O—H⋯O and O—H⋯Cl hydrogen bonds between the complex molecules and the lattice water molecules is formed in the crystal structure.

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The structure of a centrosymmetric trinuclear zinc(II) complex with the formula [Zn{ZnL3}2], where L is 4-tert-but­oxy-4-oxobut-2-en-2-olate, is presented.

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In the title salt, the Pd2+ cation is located on an inversion centre and has a square-planar coordination sphere defined by four N atoms of four neutral pyrazole ligands. The two chloride anions are not coordinating to Pd2+ but are connected to the complex cations through N—H⋯Cl hydrogen bonds. C—H⋯Cl hydrogen bonds lead to a three-dimensional linkage of cations and anions.

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The crystal structures of the tetra- and hexa­hydrate phases of Ca(ClO4)2 consist of Ca2+ ions in distorted square-anti­prismatic environments and of perchlorate tetra­hedra. O—H⋯O hydrogen bonds between water mol­ecules and ClO4 units lead to the formation of a three-dimensional network in the structures.

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The title compound consists of a macrocyclic ring with an MnIII—N—O repeat unit that occurs four times, producing a mol­ecule with an overall square structure. Two Na+ ions are captured above and below the central cavity of the mol­ecule.

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The title compound has an E conformation about the azo­benzene linkage and the benzene rings are almost coplanar to one another [dihedral angle = 1.36 (7)°]. In the crystal, a combination of O—H⋯O and C—H⋯O hydrogen bonds and C—H⋯π inter­actions leads to the formation of slabs parallel to (001).

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A novel two-dimensional→ three-dimensional CuII coordination polymer based on the 1,1′-(1,4-butane-1,4-di­yl)bis­(1H-imidazole) ligand, containing one crystallographically unique CuII centre has been synthesized under hydro­thermal conditions.

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The reaction of AgI atom with the unsymmetrical ligand N-(pyridin-4-ylmeth­yl)pyridine-3-amine afforded a helical chain. The AgI atom adopts a slightly distorted linear coordination geometry. The symmetry-related right- and left-handed helical chains are alternately arranged via Ag⋯Ag inter­actions and π–π stacking inter­actions, resulting in the formation of a two-dimensional supra­molecular network.

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The crystal structures of the tri-, tetra- and nona­hydrate phases of Sr(ClO4)2 consist of Sr2+ ions coordinated by nine oxygen atoms from water mol­ecules and perchlorate tetra­hedra. O—H⋯O hydrogen bonds between water mol­ecules and ClO4 units lead to the formation of a three-dimensional network in each of the structures.

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The crystal structures of ZnCl2·xH2O (x = 2.5, 3 and 4.5) consist of Zn2+ ions both in an octa­hedral and tetra­hedral environment. O—H⋯O hydrogen bonds between water mol­ecules and tetra­hedral ZnCl4 units lead to the formation of a three-dimensional network in each of the structures.

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In an ionic compound composed of bis­(2,2′:6′,2′′-terpyridine)­nickel(II) dications and dicyanidoaurate(I) dianions in a 1:2 ratio, the two tridentate terpyridine ligands define the coordination of the Ni2+ cation, resulting in a nearly octa­hedral coordination sphere, although there is not any imposed crystallographic symmetry about the Ni2+ site.

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The title compound is a 1,4-diaroyl pyrazole derivative and has three aromatic rings. In the crystal, mol­ecules are linked through stacking inter­actions between the pyrazole rings and between the naphthalene and phenyl rings, and through inter­molecular C—H⋯O hydrogen bonds to form inversion dimers.

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The title compound comprises a 2-amino­pyridine ring fused with a cyclo­heptane ring, which adopts a chair conformation. In the crystal, mol­ecules are linked via pairs of N—H⋯Nnitrile hydrogen bonds, forming inversion dimers which enclose R_{2}^{2}(14) ring motifs

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The crystal of the isomorphous anhydrous ammonium salts of phen­oxy­acetic acid and (4-fluoro­phen­oxy)acetic acid and that of the hemihydrate ammonium salt of 4-chloro-2-methyl­phen­oxy)acetic acid show two-dimensional layered structures based on conjoined cyclic hydrogen-bonded motifs.

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The title compound {Co(CO)3[Ph2PN(i-Pr)P(Ph)N(H)i-Pr]}[Co(CO)4] is an ionic species consisting of a Co(CO)3[Ph2PN(i-Pr)P(Ph)N(H)i-Pr] cation and a [Co(CO)4] anion.

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The title compounds exhibit remarkably similar structures although they are not isomorphous. In the crystal of the sulfur analogue, mol­ecules are linked via C—H⋯S hydrogen bonds, forming chains along [001], while in the crystal of the selenium analogue, there are no C—H⋯Se hydrogen bonds present.

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The crystal structure of ethyl (6-hy­droxy-1-benzo­furan-3-yl)acetate sesquihydrate exhibits a one-dimensional hydrogen-bond motif consisting of R_{6}^{6}(12) rings joined at water mol­ecules located on a twofold rotation axis.

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In the crystal structure of the title compound, [Fe(dmbpy)(H2O)4][SO4], the charged components form an extensive hydrogen-bonding network. Eight O—H⋯O hydrogen bonds [d(O⋯H) < 2.00 Å], form a two-dimensional network parallel to the ab plane.

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The basic building unit of the title complex, CuI(DMSO)(PPh3), reproduced by a symmetry centre, leads to the rhomboid dimers in which the CuI atoms are in a tetra­hedral geometry. The dimers are discrete mol­ecules, but through weak inter­molecular C—H⋯O inter­actions involving two adjacent DMSO ligands, a one-dimensional chain assembly is formed.

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A novel meso bi­cyclo­[2.2.2]octene-based compound was obtained from an attempted Diels–Alder reaction. It crystallizes from p-xylene as a hemisolvate.

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Two new polymorphs of the ion pair LiI(C4H8O)3 (trigonal, space group P\overline{3}; tetra­gonal, space group I41cd) show different three-dimensional arrangements in the crystal structure and co-exist at the same temperature.

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In the title salt, the piperidine ring of the cation adopts a chair conformation. In the crystal, N—H⋯O hydrogen bonds link adjacent anions and cations into infinite chains along [100]. The chains are linked by C—H⋯π inter­actions, forming sheets lying parallel to (001).

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The mol­ecular structure of a non-symmetric structure based on a tetra­substituted ethyl­enedi­amine backbone consists of three hy­droxy­benzyl groups and one 2-hy­droxy-5-methyl­benzaldehyde group bonded to the N atoms of the di­amine unit. The ethyl­enedi­amine skeleton shows a regular extended conformation, while the phenol arms are randomly oriented but governed by hydrogen bonds.

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The structures of three lead(II) coordination polymers are reported. One exhibits a two-dimensional structure, whereas the other two are one-dimensional. All three exhibit bidentate bridging acetate and monodentate benzene-1,2-di­amine ligands. The extended structures reveal extensive hydrogen-bonding networks involving the di­amine and acetate ligands.

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In a ferrocen­yl–anthracen-9(10H)-one compound that has been designed and synthesized to explore a new electron-donor (D) and -acceptor (A) conjugated complex, the two cyclo­penta­dienyl rings adopt an eclipsed conformation. The anthracene tricycle is distorted towards a butterfly conformation.

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In the crystal structure of a hexa­nuclear Y3+ compound, the six Y3+ cations are arranged octa­hedrally around an μ6-O atom at the centre of the cationic complex. Each of the eight faces of the Y6 octa­hedron is capped by an μ3-OH group in the form of a distorted cube. The proximity of the cationic complexes and lattice water mol­ecules leads to the formation of a three-dimensional hydrogen-bonded network of medium strength.

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The title mol­ecular salt crystallizes with two independent 3-amino­pyridinium cations and two bromide anions in the asymmetric unit. In the crystal, the anions and cations are linked via N—H⋯Br and C—H⋯Br hydrogen bonds, forming chains propagating along [100].

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The mol­ecule of the title compound is approximately planar with the planes of the two pyridine rings inclined to one another by 5.51 (7)°. In the crystal, mol­ecules are linked by bifurcated O—H⋯(O,N) hydrogen bonds, forming inversion dimers, which are in turn linked via C—H⋯O and C—H⋯N hydrogen bonds, forming sheets lying parallel to (502).

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In this rhenium carbonyl complex of 5-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazole, the ReI atom has a distorted octa­hedral coordination environment. Mutual N—H⋯Br hydrogen bonds arrange the mol­ecules into centrosymmetric dimers. Additional stabilization within the crystal structure is provided by C—H⋯O and C—H⋯Br hydrogen bonds, as well as by slipped π–π stacking inter­actions.

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The title compound crystallizes in the TiNiSi structure type in the space group Pnma. St atoms are bonded to each other, forming six-membered rings with chair conformation whilst Pt atoms form zigzag chains of cadmium-centred tetra­hedra, building up the three-dimensional network.

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In the title compound, the two indole ring systems are approximately perpendicular to one another, making a dihedral angle of 87.8 (5)°. In the crystal, pairs of N—H⋯O hydrogen bonds link the mol­ecules into the inversion dimers, which are further linked by N—H⋯O hydrogen bonds into supra­molecular chains propagating along the b-axis direction.

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In a de­hydro­amino acid with a C=C bond between the α- and β-C atoms, the amino acid residues are linked trans to each other and there are no strong intra­molecular hydrogen bonds. The torsion angles indicate a non-helical conformation of the mol­ecule.

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In the crystal structure of the de­hydro­dipeptide (Boc-Phe-ΔAla-OiPr), the mol­ecule has a trans configuration of the N-methyl­amide group. Its geometry is different from saturated peptides but is in excellent agreement with other de­hydro­alanine compounds. In the crystal, an N—H⋯O hydrogen bond links the mol­ecules in a herringbone packing arrangement.

data reports

metal-organic compounds









organic compounds














































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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