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February 2016 issue

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 CN
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].
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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.
CCDC reference: 1443165
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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.
CCDC reference: 1443806
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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).
CCDC reference: 1444026
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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.
CCDC reference: 1443364
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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.
CCDC reference: 1443502
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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.
CCDC reference: 1444998
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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
].

CCDC reference: 1445256
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This known quorum-sensing modulator exhibits signs of an intramolecular attractive carbonyl–carbonyl n→π* interaction between the amide and lactone ester groups. Moreover,a similar n→π* 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.
CCDC reference: 1444720
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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.
CCDC reference: 1444600
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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.
CCDC reference: 1444811
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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..
CCDC reference: 1445115
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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
CCDC reference: 1445438
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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)°.
CCDC reference: 1402626
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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.
CCDC reference: 1445316
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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.
CCDC reference: 1445100
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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.
CCDC reference: 1444199
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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
(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.
CCDC reference: 1444109
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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.
CCDC reference: 1447132
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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.
CCDC reference: 1447637
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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.
CCDC reference: 1447413
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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.
CCDC reference: 1447419
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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.
CCDC reference: 1447912
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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.
CCDC reference: 1447865
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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.
CCDC reference: 1447705
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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.
CCDC reference: 1447138
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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.
CCDC reference: 1446773
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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.
CCDC reference: 1447965
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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 C—H⋯Ocarboxyl and C—H⋯Nnitrile hydrogen bonds.
CCDC reference: 1449224
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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.
CCDC reference: 1449223
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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.
CCDC reference: 1450224
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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.
CCDC reference: 1447823