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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

November 2014 issue

Highlighted illustration

Cover illustration: N-Arylhydroxylamines can be generated in chemical, biochemical and biological systems either by reduction of nitroaromatic compounds or oxidation of arylamines. The compound N-(quinolin-6-yl)hydroxylamine crystallized with four independent molecules in the asymmetric unit. The four molecules are linked via one O-H...N and two N-H...N hydrogen bonds, forming a tetramer-like unit. See: Rajapakse, Hillebrand, Lewis, Parsons, Barnes & Gates [Acta Cryst. (2014). E70, 322-324].

editorial


research communications


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In both complex mol­ecules in the asymmetric unit, the FeIII ion has a distorted O5Cl octa­hedral coordination environment defined by two bidentate 2-eth­oxy-6-formyl­phenolato ligands, one Cl atom and one water mol­ecule. In the crystal, O—H⋯O hydrogen bonds link the two independent mol­ecules to form a dimer while the solvent mol­ecule is linked to the complex mol­ecule by a weak C—H⋯O hydrogen bond. Further weak C—H⋯O inter­actions along with weak C—H⋯Cl hydrogen bonds link the components into chains parallel to [001].

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The gauche conformation of backbone torsion angles (φ, θ) for β3,-Ac6c-OH is observed in the N-protected derivatives of 1-amino­cyclo­hexa­neacetic acid.

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The asymmetric unit of the compound contains two independent conformers. Each conformer is stacked along the a axis to form columns through van der Waals inter­actions only.

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The thio­cyanate ions bind the CuII atoms covalently, forming infinite –Cu—SCN—Cu– chains parallel to the a axis. Two crystallographically independent chains propagate in opposite directions, and are held together in a ribbon arrangement by long bonds between CuII atoms in the first chain and thio­cyanate S atoms in the second.

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The title compound, bis­[(5-amino-1H-1,2,4-triazol-3-yl-κN4)acetato-κO]di­aqua)­nickel(II) dihydrate, is the first transition metal complex of 2-(5-amino-1H-1,2,4-triazol-3-yl)acetic acid (ATAA).

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The CrIII atoms in the title compound show a distorted octa­hedral coordination with four pyridine N atoms in the equatorial plane and two F atoms in axial positions. The [ZnCl3(C5H5N)] anion has a distorted tetra­hedral geometry.

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The hydrogen-bonded structures of both a (1:1) mol­ecular adduct and a salt of 5-(4-bromo­phen­yl)-1,3,4-thia­diazol-2-amine with 4-nitro­benzoic acid and 3,5-di­nitro­salicylic acid, respectively, have been determined.

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In the co-crystal of isophthalic acid and [propane-1,3-diylbis(piperidine-4,1-di­yl)]bis­[(pyridin-4-yl)methanone], mol­ecules are connected into supra­molecular chains aligned along the c axis by O—H⋯N hydrogen bonding. These aggregate into supra­molecular layers oriented parallel to the ac plane by C—H⋯O inter­actions.

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Packing in the title keto ester compound is dominated by the formation of inversion dimers by both non-classical hydrogen bonds and offset π–π stacking inter­actions.

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Two phenolate O atoms provided by a Schiff base ligand create a double bridge between Ni2+ and Na+ ions. The coordination environment of the Ni2+ ion is square-planar and it has an unusual seven-coordinated geometry: four atoms from the Schiff base ligand, two from a nitrate anion, which coordinates in a bidentate chelating mode, and one O atom from the coordinated methanol mol­ecule. C—H⋯O weak hydrogen-bond inter­actions result in the formation of chains along the b-axis direction which are further assembled by bifurcated O—H⋯O hydrogen bonds and π-stacking inter­actions.

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(NH4)2[FeII2(HPO3)6] exhibits an open-framework structure with channels in which disordered ammonium cations are situated.

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The first reported structure of a cobalt complex containing an η6-anthracene ligand is presented. The anthracene ligand is nearly flat and coordinates the metal asymmetrically, such that the ring junction carbon atoms are slightly further from the cobalt center than are the other four.

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In two benzo[4,5]imidazo[2,1-c][1,4]oxazepine-4-carboxyl­ates, the seven-membered oxazepane rings both have a twist-chair conformation. The dihedral angle between the phenyl ring and the benzimidazole ring system is significantly smaller in one of the compounds, viz. 73.42 (10) compared to 83.07 (17)°.

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In the title compound, the dihedral angle between the two coumarin units is 52.37 (19)°, showing a gauche arrangement across the C—C bond which links the two ring systems. In the crystal, C—H⋯O hydrogen bonds connect centrosymmetrically-related mol­ecules into dimers.

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The title compound crystallized with four independent mol­ecules in the asymmetric unit. They are linked via two N—H⋯O and one O—H⋯N hydrogen bond, forming a tetra­mer-like unit.

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In 3-(4-bromo­phenyl­sulfon­yl)-2,5,6-trimethyl-1-benzo­furan, mol­ecules are linked into a chain along the b-axis direction by C—H⋯π hydrogen bonds and C—Br⋯π inter­actions.

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The protonated N atom and 2-amine group of the 5-fluoro­cytosinium (5FC) cation inter­act with the 3-hy­droxy­picolinate (3HAP) anion through a pair of nearly-parallel N—H⋯O hydrogen bonds, forming a robust R_{2}^{2}(8) ring motif. The ions are further linked by N—H⋯N, O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, leading to supra­molecular wave-like sheets and the crystal structure is further stabilized by C—H⋯π inter­actions, generating a three-dimensional architecture.

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The nitrilium cations of the title compound adopt a slightly distorted linear configuration and are linked through π–π inter­actions. The nitrilium cations and tetra­aluminate anions are arranged in alternating planes parallel to the (011) plane.

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The FeIII ion in the title compound shows a slightly distorted FeCl2N2O2 octa­hedral coordination geometry. In the crystal, two complex mol­ecules are linked by duplex O—H⋯O hydrogen bonds. Additional hydrogen-bonding inter­actions lead to the formation of undulating sheets parallel to (010).

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An accurate redetermination of α-DL-me­thio­nine provides coordinates for the H atoms, detailed hydrogen-bond geometries and reveals that the side chain is disordered over a major (95%) and a minor (5%) position.

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By refining positional coordinates for the three amino H atoms of a previously published amino acid structure, an improved structural model with shorter and more linear hydrogen bonds is obtained.

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Two isotypic title compounds comprise a 2-imino­pyridine ring fused with a cyclo­octane ring. In one compound, the cyclo­octane ring adopts a twisted chair–chair conformation, while in the second, this ring adopts a twisted boat–chair conformation.

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In a hydrated copper(II) complex, 2-amino-7-methyl-4-oxidopteridine-6-carboxyl­ate and 1,10-phenanthroline ligands chelate the CuII cation while a water mol­ecule further coordinates to the CuII cation to complete the elongated distorted octa­hedral coordination geometry.

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In this distorted octa­hedral iridium complex, the three PMe3 ligands are arranged in a meridional geometry, with the chloride ion cis to all three PMe3 groups and the phenyl iso­thio­cyanate ligand bonded in an η2-fashion through the C and S atoms. The geometric parameters for the metal-complexed PhNCS group are compared with other metal-complexed phenyl iso­thio­cyanates, as well as with examples of uncomplexed aryl iso­thio­cyanates.

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Mol­ecules of the title compound are arranged in the solid state in a three-dimensional supra­molecular architecture via inter­molecular O—H⋯O and C—H⋯O hydrogen bonding and through C—H⋯π inter­actions.

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In the title compound, the mean plane of the cyclo­hexane ring is almost normal to the benzene ring and to the mean plane of the 1,2,4-thia­diazinane ring. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, forming chains along [10\overline{1}], which are in turn linked via C—H⋯π inter­actions, forming sheets parallel to (010).

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The RhIII atom in the title compound shows a distorted octa­hedral coordination geometry. N—H⋯N hydrogen bonds involving the N atoms of the singly deprotonated biimidazolate ligands lead to the formation of inversion dimers.


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In the title compound, the planes of the two indole ring systems are approximately perpendicular to each other, with a dihedral angle of 89.3 (5)°.

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The title compound possesses twofold rotation symmetry, with the planes of the phthalimide moieties inclined to one another by 73.53 (7)° and by 78.62 (9)° to that of the urea unit. In the crystal, mol­ecules are linked via N—H⋯O and O—H⋯O hydrogen bonds, forming a three-dimensional framework structure.

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In 1,1′-bis[1,7-dicarba-closo-dodeca­borane(11)], the two {1,7-closo-C2B10H11} cages are linked across a centre of inversion. The position of the second non-linking cage C atom was established unambiguously by geometric and crystallographic methods and there is no evidence of C/B disorder.

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The asymmetric unit of the title compound contains two independent mol­ecules with similar conformations, the cyclo­hexene rings adopting the same envelope conformation. In the crystal, adjacent mol­ecules are connected via N—H⋯O hydrogen bonds and weak C—H⋯O inter­actions, forming supra­molecular layers parallel to (\overline{1}01).

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In the title mol­ecule, the phenyl rings are inclined to one another by 78.63 (17)°. In the crystal, mol­ecules are linked via N—H⋯Cl hydrogen bonds, forming chains along [10-1], which enclose two adjacent R_{2}^{4}(6) ring motifs.

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The asymmetric unit consists of an isolated 4-(ammonio­meth­yl)benzoate zwitterion derived from 4-amino­methyl­benzoic acid through the migration of the acidic proton, together with a solvate water that is disordered over three sites. In the crystal structure, N—H⋯O hydrogen bonds together with π–π stacking of the benzene rings result in a strongly linked, compact three-dimensional structure.

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The reaction of AgI with the unsymmetrical ligand N-(pyridine-2-ylmeth­yl)pyridine-3-amine afforded right- and left-handed helical chains. The AgI atom of the right-handed helical chain adopts a slightly distorted linear coordination geometry, while that of the left-handed helical chain displays a bent geometry.

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In the crystal structure of (I), the mol­ecules are linked into chains by N—H⋯O hydrogen bonds with R_{1}^{2}(5) ring motifs. After the N-methyl­ation of structure (I), no hydrogen-bonding inter­actions were observed for structure (II).

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The asymmetric unit of the title compound contains one 3′-azido-3′-de­oxy­thymidine-5′amino­carbonyl­phospho­nate (ACP–AZT) anion, half on an NH4+ cation lying on a twofold rotation axis and, in another position occupied with equal probabilities of 0.5, an NH4+ cation and a water mol­ecule.

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In the crystal structure of the title compound, the morpholine ring adopts the expected chair conformation. The central phenyl ring makes dihedral angles of 67.97 (4) and 7.74 (3)°, respectively, with the benzoate phenyl ring and the lattice mean plane. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds.

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In the salt bis­(di­methyl­ammonium) hexa­aqua­nickelate(II) bis­(sulfate) dihydrate, the NiII cation is located on a centre of inversion and exhibits a slightly distorted octa­hedral arrangement of water mol­ecules. The noncoordinating water mol­ecules and di­methyl­ammonium cations connect the sulfate and [Ni(H2O)6]2+ octa­hedra via O—H⋯O and N—H⋯O hydrogen bonds into a three-dimensional framework.

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The anion of potassium (1R)-D-ribit-1-yl­sulfonate has an open-chain structure with the potassium cation seven-coordinated in an approximately penta­gonal–bipyramidal coordination environment by six different anions through K—O coordinate bonds.

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The crystal structures of two allyl­ated caged mol­ecules and the correlation of bond distances and feasibility of ring-closing metathesis is discussed.

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In the title compound, the acenapthylene ring system and the hydrazinecarbo­thio­amide unit (=N—NH—C=S—NH–) are essentially coplanar, making a dihedral angle of 1.59 (9)°. The mol­ecular conformation is stabilized by two weak intra­molecular hydrogen bonds (N—H⋯O and N—H⋯N), which generate S(6) and S(5) ring motifs.

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In the crystal, the mol­ecules form a layered structure parallel to (10\overline{1}) via C—H⋯O hydrogen-bonding inter­actions. Adjacent layers are also linked by C—H⋯O hydrogen bonds, forming a three-dimensional structure.

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The title compound [η5-(C5(CH3)5)(CO)Fe{(μ-BCl)(μ-CO)}PtCl(P(C6H11)3)]·C6H6 shows a piano-stool coordination geometry at the FeII atom and a distorted square-planar coordination geometry at the Pt atom. Both metals are bridged by one carbonyl and one chlorido­borylene unit. Additionally, one benzene solvent mol­ecule aligns in a staggered position relative to the (penta­meth­yl)cyclo­penta­dienyl ligand of the FeII centre.

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The crystal structure of the title compound consists of a ten-coordinate lanthanum(III) cation chelated by five ethyl­enedi­amine ligands. This complex co-crystallized with one mol­ecule of ethyl­enedi­amine and three chloride anions.

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The IrIII atom in the title mol­ecule adopts a distorted octa­hedral coordination sphere, being C,N-chelated by two main 2-tert-but­oxy-6-fluoro-3-(pyridine-2-yl)pyridine-4-yl ligands and O,O′-chelated by one ancillary pentane-2,4-dionato ligand.

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The crystal structures of the 1:1 salts of nicotine with 3,5-di­nitro­salicylic acid and with 5-sulfosalicylic acid both show polymeric hydrogen-bonded and π–π-bonded structures but these differ in that in the first example, cations and anions form separate cation chains or anion columns which are unassociated through formal hydrogen bonds while in the second, hydrogen-bonded cation–anion chains are found.

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The title platinum(II) complex shows a trigonal–bipyramidal coordination and inter­molecular C—H⋯Cl, C—H⋯π and (C/O)—H⋯O hydrogen bonds.

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In the title compound, the CuII atom has a distorted octa­hedral coordination sphere coordinated by the N atoms of two propane-1,3-di­amine ligands in the equatorial plane. The axial positions are occupied by a water O atom and an O atom of a disordered perchlorate anion [occupancy ratio 0.631 (9):369 (9)].

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In the title compound, the cyclo­octene ring adopts a twist chair–chair conformation. No directional inter­actions could be identified in the crystal and the packing is governed by van der Waals inter­actions.

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The structure of an oxygen-containing cyclo­adduct of C60 fullerene and anthracene is presented, features a unique eight-membered ring.

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The title compound {systematic name: 12,30-di­aza­hepta­cyclo­[21.13.1.15,19.16,18.110,14.124,36.128,32]do­tetra­conta-1(37),5(40),6(41),10 (42),11,13,18,23,28,30,32 (39),36 (38)-dodeca­ene} has synantisyn geometry. Two types of inter­molecular short contacts are observed in its crystal structure.

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The asymmetric unit of the title compound contains two independent mol­ecules that are inter­connected through an offset π–π inter­action. The fused benzene and pyran-2-one rings in each mol­ecule are essentially coplanar. Similarly, the coumarin ring system and the 7-prop­oxy substituent are close to being coplanar.

data reports

metal-organic compounds