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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

February 2016 issue

Highlighted illustration

Cover illustration: Two new polymorphs of the simple compound 2,4,6-tribromobenzonitrile, C7H2Br3N, C7H2Br3N, C7H2Br3N (RCN), are described, as well as a redetermination of the known polymorph to modern standards. In each structure, the molecules associate into layers via short C[triple bond]N...Br contacts, but differ in their layer-stacking sequence. The re-determined structure of the isomeric 1,3,5-tribromo-2-isocyanobenzene (RNC) is isostructural with one of the new polymorphs of RCN. See: Britton, Noland & Tritch [Acta Cryst. (2016). E72, 178-183].

research communications


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The UVI atom exhibits a penta­gonal–bipyramidal N2O5 coordination environment. In the complex, the 1,2,4-triazole ligand is coordinated in a tridentate manner.

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In the title rhenium(I) tricarbonyl complex with tri­phenyl­arsane and deprotonated quinaldic acid ligands, the ReI atom is in an octa­hedral coordination. Weak C—H⋯O inter­actions lead to a three-dimensional supra­molecular architecture.

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In C6H6N2O2·H2O, the N-hy­droxy­picolinamide mol­ecule adopts a strongly flattened conformation. O—H⋯O inter­actions and π–π stacking inter­actions between the pyridine rings organize the crystal components into columns extending along the b axis while N—H⋯N hydrogen bonds link these columns into a two-dimensional framework parallel to (100).

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The reported homonuclear Pd4 cluster is presented in relation to structural analogues. Gradual evaporation of the trapped solvent mol­ecules results in a unilateral contraction of the unit cell, transforming it into the solvent-free structure.

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The crystal structure of the title novel organic–inorganic supra­molecular salt is based in the in situ formation of 4,4′-methyl­enebis(3,5-dimethyl-1H-pyrazol-2-ium) cations, which are engaged in N—H⋯O hydrogen bonds with β-octa­molybdate anions.

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In the title free base porphyrin, the neighbouring N⋯N distances in the center of the ring vary from 2.818 (8) to 2.998 (8) Å and the phenyl rings are tilted from the 24-atom mean plane at angles varying between 62.42 (2) to 71.63 (2)°. The free base porphyrin is characterized by a significant degree of ruffled (B1u) distortion with contributions from domed (A2u) and wave [Eg(y) and Eg(x)] modes.

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In the title compound, the mean planes of the pyrrole and benzyl rings are almost normal to one another with a dihedral angle of 87.07 (4)°. In the crystal, mol­ecules are linked via a pair of N—H⋯O hydrogen bonds forming inversion dimers. C—H⋯O hydrogen bonds link the dimers into chains propagating along [10\overline{1}].

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This known quorum-sensing modulator exhibits signs of an intra­molecular attractive carbon­yl–carbonyl nπ* inter­action between the amide and lactone ester groups. Moreover,a similar nπ* inter­action is observed for the amide carbonyl group approached by the ketone oxygen donor. These inter­actions apparently affect the conformation of the uncomplexed mol­ecule, which adopts a different shape when bound to protein receptors.

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The N9—H protonated and N7—H tautomeric form of N6-benzoyl­adenine cations are bridged by one of the oxygen atoms of the nitrate anion via N—H⋯O hydrogen bonds, generating a ribbon motif. The cations also form base pairs via N—H⋯O and C—H⋯N hydrogen bonds.

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The title compound, Sr2CdPt2, adopts the Ca2GaCu2 structure type and exhibits linear platinum chains with two different Pt—Pt bonds of 2.7341 (13) and 3.2010 (14) Å.

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In this article we report a synthetic procedure and structure of the novel dinuclear copper(II) complex, with a bridging oxalodi­hydroxamate ligand and terminal 2,2′-bi­pyridine and DMSO ligands completing the square pyramidal coordination spheres of the Cu(II) centres..

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The central structural motif of the title coordination polymer, [Co(C4H4N2)(CH3CN)2(H2O)2(NO3)2]n, is a chain composed of CoII ions linked by bis-monodentate bridging pyrazine ligands through their N atoms. Nitrate anions are situated in the space between the CoII chains

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The thia­zole ring of the title compound is twisted with respect to the three benzene rings, making dihedral angles of 25.52 (12), 85.77 (12) and 81.85 (13)°.

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A distorted square-pyramidal CdNS4 coordination geometry is found in {Cd[S2CN(iPr)CH2CH2OH]2[HN(CH2CH2)2NH]}. The packing features supra­molecular layers sustained by O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonding.

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In the crystal, the ZnII cation is chelated by four pyrrole-N atoms of the porphyrinate anion and coordinated by a pyridyl-N atom of the 4-cyano­pyridine axial ligand in a distorted square-pyramidal geometry. The non-coordinating 4-cyano­pyridine mol­ecule is disordered over two positions in the supra­molecular channel formed by complex mol­ecules.

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The crystal structure of sodium potassium hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The most prominent feature of the structure is the chain along [111] of very short, very strong hydrogen bonds; the O⋯O distances are 2.414 and 2.400 Å.

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In a phospho­nium chloride hydrated salt containing four different substituents (H, alkyl, aryl, and biar­yl) on the P atom, the Cl ions and water mol­ecules are linked by pairs of Owater—H⋯Cl hydrogen bonds and further linked to the phospho­nium cation by P—H+⋯Cl and CAr/OMe—H⋯Owater hydrogen bonds to form an infinite one-dimensional chain along the [010] direction.

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Two new polymorphs of 2,4,6-tri­bromo­benzo­nitrile have been found. Together with the known polymorph, they are polytypic. One new polytype is isostructural with the previously reported crystal structure of 1,3,5-tri­bromo-2-iso­cyano­benzene.

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The chiral title compounds are closely related hydantoin derivatives with bromo and chloro substituents at the 3-position of the benzene ring of the isopropoxyphenyl subtituent. In the both crystals, hydantoin groups are connected by N—H⋯O hydrogen bonds, forming two-dimensional sheets, made up from R_{4}^{4}(20) rings.

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In the structure of the naphtho­quinone derivative 2-hy­droxy-3-(2-methyl­prop-1-en-1-yl)naphthalene-1,4-dione, the mol­ecules form a centrosymmetric cyclic dimer through inter­molecular O—H⋯O hydrogen bonds which, together with inter­molecular C—H⋯O hydrogen bonds and weak π–π ring inter­actions, give rise to an overall two-dimensional structure.

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[Pr(C13H11N3O)2(NCS)3]·H2O contains an irregular PrN7O2 coordination polyhedron, whereas [Nd(C13H11N3O)2(NCS)(NO3)(H2O)](NO3)·2.33H2O contains a distorted NdN5O5 bicapped square anti­prism.

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The title mol­ecule with empirical formula, [Na(μ3-C6H14ONCS2)(μ2-H2O)(H2O)], contains a triply bridging N-butyl-N-(2-hy­droxy­eth­yl)di­thio­carbamate anion and forms a two-dimensional polymer.

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Both title structures present non-classical inter­molecular C—H⋯O, C—Br⋯π, C—H⋯π and π–π inter­actions which form three-dimensional supra­molecular architectures by means of different linkages in their crystal structures.

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The ZnII atom in each of [Zn{S2CN(CH2CH2OH)2}2(bipy)]·2H2O, (I), and [Zn{S2CN(iPr)CH2CH2OH}2(bipy)], (II), is coordinated symmetrically by two di­thio­carbamate ligands and a 2,2′-bi­pyridine ligand resulting in an N2S4 donor set that defines a heavily distorted octa­hedral geometry. The mol­ecular packing features significant hydrogen bonding in each case with supra­molecular ladders found in (I) sustained by O—H⋯O hydrogen bonds, and layers in (II) sustained by O—H⋯S hydrogen bonds.

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Single crystals of Ca2.49Nd7.51(SiO4)6O1.75 have been synthesized from a mixture of Nd2O3, CaO and SiO2 at 1873 K rapidly quenched to room temperature after 24 h.

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In the crystal, alternating layers and chains of the organic cations and inorganic anions are connected through an extensive three-dimensional network of N—H⋯Cl and C—H⋯Cl hydrogen bonds.π–π stacking inter­actions link the mol­ecules within the layers and also link the layers together and reinforce the cohesion of the ionic structure.

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The mol­ecular structure of the distorted trigonal–planar-coordinated tetra­kis­(tri­phenyl­phosphan­yl)disilver salt of butane-1,1,4,4-tetra­carb­oxy­lic acid is reported, present as a di­chloro­methane tris­olvate. The coordination complex exhibits an inversion centre through the CH2—CH2 bond and inter­molecular T-shaped π–π inter­actions between the phenyl rings of the PPh3 substituents, forming a ladder-type superstructure parallel to the b axis.

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The title transition metal vanadate crystallizes in an alluaudite-type structure. The chains characterizing the alluaudite structure are built up from edge-sharing [FeO6] octa­hedra linked together by VO4 tetra­hedra.

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The NiII atom in the title compound shows a slightly distorted octa­hedral coordination environment to four N atoms of the aza­macrocylic ligand in the equatorial plane and two isonicotinate O atoms in axial positions. Inter­molecular N—H⋯N hydrogen bonds and π–π inter­actions consolidate the crystal packing.

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In a cadmium complex incorporating 1,3-di­amino­propane and nitro­phenyl­acetate ligands, the CdII atom is located on a center of symmetry with an overall octa­hedral coordination environment. Both intra- and inter­molecular inter­actions occur between the amino and acetate groups, leading to a layered structure.

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The phospho­nium–sulfonate zwitterion has the acidic H atom located on the P atom rather than the sulfonate group. The PH+ group is not involved in inter­molecular inter­actions.

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In compound (I), the dimethyl ester of 5,6-bis­(pyridin-2-yl)pyrazine-2,3-di­carb­oxy­lic acid, pyridine ring B is inclined to pyrazine ring A by 44.8 (2)°. The Npyrazine—C—C—Npyridine torsion angle is −133.7 (4)°, with the N atoms trans to each other. Pyridine ring C is inclined to pyrazine ring A by 50.3 (2)°. Here the Npyrazine—C—C—Npyridine torsion angle is 50.7 (5)° and the N atoms are cis to one another. In compound (II), the diethyl ester, which possesses twofold rotation symmetry, the pyridine rings are inclined to the pyrazine ring by 40.7 (1)°, with the N atoms cis to one another.

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The tetra­zine derivative, as well as the water mol­ecule, of C12H9N7·H2O are involved in a hydrogen-bond network accompanied by π-stacking.

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The crystal structure of the title salt comprises supra­molecular tapes of dications arising from amide-N—H⋯O(amide) hydrogen bonds which thread through supra­molecular layers of anions connected via hy­droxy-O—H⋯O(carbon­yl) and charge-assisted hy­droxy-O—H⋯O(carboxyl­ate) hydrogen bonds.

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Rietveld refinements show that the crystal structures of synthetic leucite silicate framework mineral analogues Rb2XSi5O12 (X = Ni, Mn) are isostructural with the Pbca cation-ordered structure of Cs2CdSi5O12.

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The crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate shows one-dimensional chain substructures linked into two-dimensional layers of mol­ecules, through both CH⋯Ocarbox­yl and CH⋯Nnitrile hydrogen bonds.

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The title compound diethyl 2-acet­oxy-2-[3-(4-nitro­phen­yl)-3-oxo-1-phenyl­prop­yl]malonate possesses a three-dimensional supra­molecular structure formed through weak C—H⋯O and C—H⋯π hydrogen bonds.

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In the title compounds, (I) and (II), both of which crystallize in the monoclinic space group P21/n, the methyl acrylate and nitro­vinyl units are relatively planar with an E conformation about the C=C bonds. The two aromatic rings are inclined to one another by 74.87 (9) and 75.65 (2)° for compounds (I) and (II), respectively. In the crystal of (I), chains along the b axis are formed via C—H⋯O hydrogen bonds. In the crystal of (II), mol­ecules are linked by C—H⋯O hydrogen bonds, forming sheets parallel to the ac plane.

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The title spiro-compound bears trans-bound formyl and phenyl substituents at the cyclo­propane ring. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯π contacts, resulting in a three-dimensional supra­molecular structure.

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In the crystal of the title compound, a novel biologically active agent based on 1,3,4-oxa­diazole, mol­ecules are linked by C—H⋯S hydrogen bonds and C—H⋯π inter­actions to form layers in the bc plane.

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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Acta E is now included in the Thomson Reuters Emerging Sources Citation Index.

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