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Crystal structure of 8-iodo-quinolinium tetra-chlorido-aurate(III).

ABSTRACT: The structure of the title salt, (C9H7IN)[AuCl4], is comprised of planar 8-iodo-quinolinium cations (r.m.s. deviation = 0.05?Å) and square-planar tetra-chlorido-aurate(III) anions. The asymmetric unit contains one 8-iodo-quinolinium cation and two halfs of [AuCl4](-) anions, in each case with the central Au(III) atom located on an inversion center. Inter-molecular halogen-halogen contacts were found between centrosymmetric pairs of I [3.6178?(4)?Å] and Cl atoms [3.1484?(11), 3.3762?(13), and 3.4935?(12)?Å]. Inter-molecular N-H?Cl and C-H?Cl hydrogen bonding is also found in the structure. These inter-actions lead to the formation of a three-dimensional network. Additionally, there is an intra-molecular N-H?I hydrogen bond between the aromatic iminium and iodine. There are no aurophilic inter-actions or short contacts between I and Au atoms, and there are no notable ?-stacking inter-actions between the aromatic cations.

SUBMITTER: Onserio BO

PROVIDER: S-EPMC4719864 | biostudies-other | 2015 Dec

REPOSITORIES: biostudies-other

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Crystal structure of metronidazolium tetra-chlorido-aurate(III).

Project description:Metronidazole (MET) [systematic names: 1-(2-hy-droxy-eth-yl)-2-methyl-5-nitro-1H-imidazole and 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol] is a medication that is used to treat infections from a variety of anaerobic organisms. As with other imidazole derivatives, metronidazole is also susceptible to protonation. However, there are few reports of the structures of metronidazolium derivatives. In the title compound, (C6H10N3O3)[AuCl4] [systematic name: 1-(2-hy-droxy-eth-yl)-2-methyl-5-nitro-1H-imidazol-3-ium tetra-chlorido-aur-ate(III)], the asymmetric unit consists of a metronidazolium cation, [H(MET)](+), and a tetra-chlorido-aurate(III) anion, [AuCl4](-), in which the Au(III) ion is in a slightly distorted square-planar coordination environment. In the cation, the nitro group is essentially coplanar with the imidazole ring, as indicated by an O N-C=C torsion angle of -0.2 (4)°, while the hy-droxy-ethyl group is in a coiled conformation, with an O(H)-C-C-N torsion angle of 62.3 (3)°. In the crystal, the anion and cation are linked by an inter-molecular O-H⋯Cl hydrogen bond. In addition, the N-H group of the metronidazolium ion serves as a hydrogen-bond donor to the O atom of the hy-droxy-ethyl group of a symmetry-related mol-ecule, leading to the formation of chains along [010].

| S-EPMC4518979 | biostudies-literature

8-Iodo-quinolinium triiodide tetra-hydro-furan solvate.

Project description:The title compound, C(9)H(7)IN(+)·I(3) (-)·C(4)H(8)O, was synthesized from 8-amino-quinoline using the Sandmeyer reaction. The 8-iodo-quinolinium cation is essentially planar and the triiodide ion is almost linear. N-H⋯O hydrogen bonds, and inter-molecular I⋯I [3.7100 (5) Å] and I⋯H inter-actions, between the cation, anion and solvent mol-ecules result in the formation of sheets oriented parallel to the (03) plane. Between the sheets, 8-iodo-quinolinium and triiodide ions are stacked alternately, with I⋯C distances in the range ∼3.8-4.0 Å.

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Crystal structure of trans-di-chlorido-(1,4,8,11-tetra-aza-cyclo-tetra-decane-?4 N)chromium(III) bis-(form-amide-?O)(1,4,8,11-tetra-aza-cyclo-tetra-decane-?4 N)chromium(III) bis-[tetra-chlorido-zincate(II)].

Project description:The structure of the title compound, [CrCl2(C10H24N4)][Cr(HCONH2)2(C10H24N4)][ZnCl4]2 (C10H24N4 = 1,4,8,11-tetra-aza-cyclo-tetra-decane, cyclam; HCONH2 = formamide, fa), has been determined from synchrotron X-ray data. The asymmetric unit contains two independent halves of the [CrCl2(cyclam)]+ and [Cr(fa)(cyclam)]3+ cations, and one tetra-chlorido-zincate anion. In each complex cation, the CrIII ion is coordinated by the four N atoms of the cyclam ligand in the equatorial plane and two Cl ligands or two O-bonded formamide mol-ecules in a trans axial arrangement, displaying a distorted octa-hedral geometry with crystallographic inversion symmetry. The Cr-N(cyclam) bond lengths are in the range 2.061?(2) to 2.074?(2)?Å, while the Cr-Cl and Cr-O(fa) bond distances are 2.3194?(7) and 1.9953?(19)?Å, respectively. The macrocyclic cyclam moieties adopt the centrosymmetric trans-III conformation with six- and five-membered chelate rings in chair and gauche conformations. The crystal structure is stabilized by inter-molecular hydrogen bonds involving the NH or CH groups of cyclam and the NH2 group of coordinated formamide as donors, and Cl atoms of the ZnCl4 2- anion as acceptors.

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| S-EPMC4719870 | biostudies-other

Crystal structure of chlorido-(5,10,15,20-tetra-phenyl-porphyrinato-?(4) N)manganese(III) 2-amino-pyridine disolvate.

Project description:In the title compound, [Mn(C44H28N4)Cl]·2C5H6N2, the Mn(III) centre is coordinated by four pyrrole N atoms [averaged Mn-N = 2.012?(4)?Å] of the tetra-phenyl-porphyrin mol-ecule and one chloride axial ligand [Mn-Cl = 2.4315?(7)?Å] in a square-pyramidal geometry. The porphyrin macrocycle exhibits a non-planar conformation with major ruffling and saddling distortions. In the crystal, two independent solvent mol-ecules form dimers through N-H?N hydrogen bonding. In these dimers, one amino N atom has a short Mn?N contact of 2.642?(1)?Å thus completing the Mn environment in the form of a distorted octa-hedron, and another amino atom generates weak N-H?Cl hydrogen bonds, which link further all mol-ecules into chains along the a axis.

| S-EPMC4384609 | biostudies-literature

Crystal structure of cis-aqua-chlorido-(rac-5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-decane-κ(4) N)chromium(III) tetra-chlorido-zincate trihydrate from synchrotron data.

Project description:The structure of the title compound, cis-[CrCl(cycb)(H2O)][ZnCl4]·3H2O (cycb is rac-5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-decane; C16H36N4), has been determined from synchrotron data. In the complex cation, the Cr(III) ion is bound by four N atoms from the tetra-dentate cycb ligand, a chloride ion and one water mol-ecule in a cis arrangement, displaying a distorted octa-hedral coordination geometry. The distorted tetra-hedral [ZnCl4](2-) anion and three additional water mol-ecules remain outside the coordination sphere. The Cr-N(cycb) bond lengths are in the range of 2.0837 (14) to 2.1399 (12) Å while the Cr-Cl and Cr-(OH2) bond lengths are 2.2940 (8) and 2.0082 (13) Å, respectively. The crystal packing is stabilized by hydrogen-bonding inter-actions between the N-H groups of the macrocyclic ligand, the O-H groups of the water mol-ecules and the Cl atoms of the tetra-chlorido-zincate anion, leading to the formation of a three-dimensional network.

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Crystal structure of tetra-ethyl-ammonium chloride 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene.

Project description:Equimolar qu-anti-ties of tetra-ethyl-ammonium chloride (Et4NCl) and 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene (o-DITFB or o-C6F4I2) have been co-crystallized in a solution of di-chloro-methane yielding a pure halogen-bonded compound, 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene-tetra-ethyl ammonium chloride (2/1), Et4N(+)·Cl(-)·2C6F4I2, in the form of translucent needles. [(Et4NCl)(o-C6F4I2)2] packs in the C2/c space group. The asymmetric unit includes one mol-ecule of DITFB, one Et4N(+) cation located on a twofold rotation axis, and one chloride anion also located on a twofold rotation symmetry axis. This compound has an inter-esting halogen-bonding environment surrounding the halide. Here, the chloride anion acts as a tetra-dentate halogen bond acceptor and forms a distorted square-pyramidal geometry, with I?Cl(-)?I angles of 80.891?(6) and 78.811?(11)°, where two crystallographically distinct iodine atoms form halogen bonds with the chloride anion. Resulting from that square-pyramidal geometry are short contacts between some of the adjacent F atoms. Along the b axis, the halogen-bonding inter-action results in a polymeric network, producing a sheet in which the two closest chloride ions are 7.8931?(6)?Å apart. The Et4N(+) cation alternates in columns with the halide ion. The expected short contacts (shorter than the sum of their van der Waals radii) are observed for the halogen bonds [3.2191?(2) and 3.2968?(2)?Å], as well as almost linear angles [170.953?(6) and 173.529?(6)°].

| S-EPMC4420113 | biostudies-literature

Crystal structure of cis-aqua-chlorido-bis-(1,10-phenanthroline-κ(2) N,N')chromium(III) tetra-chlorido-zincate monohydrate from synchrotron data.

Project description:The structure of the title compound, [CrCl(C12H8N2)2(H2O)][ZnCl4]·H2O, has been determined from synchrotron data. The Cr(III) ion is bonded to four N atoms from two 1,10-phenanthroline (phen) ligands, one water mol-ecule and a Cl atom in a cis arrangement, displaying an overall distorted octa-hedral coordination environment. The Cr-N(phen) bond lengths are in the range of 2.0495 (18) to 2.0831 (18) Å, while the Cr-Cl and Cr-(OH2) bond lengths are 2.2734 (7) and 1.9986 (17) Å, respectively. The tetra-hedral [ZnCl4](2-) anion is slightly distorted owing to its involvement in O-H⋯Cl hydrogen bonding with coordinating and non-coordinating water mol-ecules. The two types of water mol-ecules also inter-act through O-H⋯O hydrogen bonds. The observed hydrogen-bonding pattern leads to the formation of a three-dimensional network structure.

| S-EPMC4350701 | biostudies-literature

Crystal structure of trans-diammine(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ(4) N)chromium(III) tetra-chlorido-zincate chloride monohydrate from synchrotron data.

Project description:The asymmetric unit of the title complex salt, [Cr(C10H24N4)(NH3)2][ZnCl4]Cl·H2O, is comprised of four halves of the Cr(III) complex cations (the counterparts being generated by application of inversion symmetry), two tetra-chlorido-zincate anions, two chloride anions and two water mol-ecules. Each Cr(III) ion is coordinated by the four N atoms of the cyclam (1,4,8,11-tetra-aza-cyclo-tetra-deca-ne) ligand in the equatorial plane and by two N atoms of ammine ligands in axial positions, displaying an overall distorted octa-hedral coordination environment. The Cr-N(cyclam) bond lengths range from 2.0501 (15) to 2.0615 (15) Å, while the Cr-(NH3) bond lengths range from 2.0976 (13) to 2.1062 (13) Å. The macrocyclic cyclam moieties adopt the trans-III conformation with six- and five-membered chelate rings in chair and gauche conformations. The [ZnCl4](2-) anions have a slightly distorted tetra-hedral shape. In the crystal, the Cl(-) anions link the complex cations, as well as the solvent water mol-ecules, through N-H⋯Cl and O-H⋯Cl hydrogen-bonding inter-actions. The supra-molecular set-up also includes N-H⋯Cl, C-H⋯Cl, N-H⋯O and O-H⋯Cl hydrogen bonding between N-H or C-H groups of cyclam, ammine N-H and water O-H donor groups, and O atoms of the water mol-ecules, Cl(-) anions or Cl atoms of the [ZnCl4](2-) anions as acceptors, leading to a three-dimensional network structure.

| S-EPMC4910319 | biostudies-literature

Crystal structure of cis-aqua-bis-(2,2'-bi-pyridine-κ(2) N,N')chlorido-chromium(III) tetra-chlorido-zincate determined from synchrotron data.

Project description:The structure of the title salt, [CrCl(C10H8N2)2(H2O)][ZnCl4], has been determined from synchrotron data. The Cr(III) ion is coordinated by four N atoms from two 2,2'-bi-pyridine (bipy) ligands, one O atom from a water mol-ecule and a chloride anion in a cis arrangement, displaying a distorted octa-hedral geometry. The tetra-hedral [ZnCl4](2-) anion is slightly distorted owing to its involvement in O-H⋯Cl hydrogen bonding with the coordinating water mol-ecule. The Cr-N(bipy) bond lengths are in the range 2.0485 (13)-2.0632 (12) Å, while the Cr-Cl and Cr-(OH2) bond lengths are 2.2732 (6) and 1.9876 (12) Å, respectively. In the crystal, mol-ecules are stacked along the a axis.

| S-EPMC4778834 | biostudies-literature

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