Crystal structure of di-benzyl-ammonium hydrogen (4-amino-phen-yl)arsonate monohydrate.

The title salt, C14H16N+·C6H7AsNO3 -·H2O or [(C6H5CH2)2NH2][H2NC6H4As(OH)O2]·H2O, (I), was synthesized by mixing an aqueous solution of (4-amino-phenyl)-arsonic acid with an ethano-lic solution of di-benzyl-amine at room temperature. Compound I crystallizes in the monoclinic P21/c space group. The three components forming I are linked via N-H⋯O and O-H⋯O inter-molecular hydrogen bonds, resulting in the propagation of an infinite zigzag chain. Additional weak inter-actions between neighbouring chains, such as π-π and N-H⋯O contacts, involving phenyl rings, -NH2 and -As(OH)O3 functions, and H2O, respectively, lead to a three-dimensional network.

Synthesis and topology analysis of chlorido-triphen-yl(triphenyl phosphate-κO)tin(IV).

The title SnIV complex, [Sn(C6H5)3Cl(C18H15O4P)], is a formal adduct between triphenyl phosphate (PhO)3P=O and the stannane derivative chlorido-tri-phenyl-tin, SnPh3Cl. The structure refinement reveals that this mol-ecule displays the largest Sn-O bond length for compounds including the X=O→SnPh3Cl fragment (X = P, S, C, or V), 2.6644 (17) Å. However, an AIM topology analysis based on the wavefunction calculated from the refined X-ray structure shows the presence of a bond critical point (3,-1), lying on the inter-basin surface separating the coordinated phosphate O atom and the Sn atom. This study thus shows that an actual polar covalent bond is formed between (PhO)3P=O and SnPh3Cl moieties.

Monoclinic polymorph of chlorido-(dimethyl sulfoxide-κO)tri-phenyl-tin(IV).

The crystal structure of the title tin complex, [Sn(C6H5)3Cl(C2H6OS)], (I), has been reported with one mol-ecule in the asymmetric unit in an ortho-rhom-bic cell [Kumar et al. (2009 ▸). Acta Cryst. E65, m1602-m1603]. While using SnPh3Cl as a starting material for a reaction for which the products were recrystallized over a very long time (six months) from dimethyl sulfoxide (DMSO), a new polymorph was obtained for (I), with two independent mol-ecules in the asymmetric unit of a monoclinic cell. The coordination geometry of the Sn centres remains unchanged, with the Cl- ion and the DMSO mol-ecule in the apical positions and the phenyl C atoms in the equatorial positions of a trigonal bipyramid. The main difference between the polymorphs is the relative orientation of the phenyl rings in the equatorial plane, reflecting a degree of free rotation of these groups about their Sn-C bonds. In the crystal, mol-ecules are linked into [010] chains mediated by weak C-H⋯O inter-actions.

Acetonyltri-phenyl-phospho-nium 2,3,5-tri-phenyl-tetra-zolium tetra-chlorido-cuprate(II).

The title compound, (C21H20OP)(C19H15N4)[CuCl4], was obtained by reacting CuCl2·2H2O with a mixture of one equivalent of acetonyltri-phenyl-phospho-nium chloride and one equivalent of 2,3,5-tri-phenyl-tetra-zolium chloride in aceto-nitrile. In the structure, the Cu centre in the dianion is bonded to four chloride ligands and adopts a distorted tetra-hedral geometry. The phospho-nium cation likewise adopts the expected tetra-hedral geometry. The tetra-zolium ring forms dihedral angles of 77.68 (10), 26.85 (11) and 66.48 (10)° with the planes of the benzene rings of the substituent groups. In the crystal, weak C-H⋯Cl hydrogen-bonding inter-actions involving both cations and the anion give rise to a three-dimensional supra-molecular structure.

Crystal structure of µ-oxalato-κ2O1:O2-bis-[(dimethyl sulfoxide-κO)tri-phenyl-tin(IV)].

In the previously reported [C2O4(SnPh3)2] complex [Diop et al. (2003 ▸). Appl. Organomet. Chem.17, 881-882.], the SnIV atoms are able to formally complete their coordination by addition of dimethyl sulfoxide (DMSO) mol-ecules provided by the reaction medium, affording the title complex, [Sn2(C6H5)6(C2O4)(C2H6OS)2]. The SnIV atoms are then penta-coordinated, with a common trans trigonal-bipyramidal arrangement. The asymmetric unit contains one half-mol-ecule, which is completed by inversion symmetry in space group type C2/c. The inversion centre is placed at the mid-point of the central bis-monodentate oxalate dianion, C2O42-, which bridges the [(SnPh3)(DMSO)] moieties. The mol-ecule crystallizes as a disordered system, with two phenyl rings disordered by rotation about their Sn-C bonds, while the DMSO mol-ecule is split over two positions due to a tetra-hedral inversion at the S atom. All disordered parts were refined with occupancies fixed of 0.5.

Crystal structure of the monoclinic phase (phase IV) of bis-(tetra-methyl-ammonium) tetra-chlorido-cuprate(II).

The crystal structure of the low-temperature monoclinic phase of the title compound, [(CH3)4N]2[CuCl4], was determined at 120 K. The structure of the room-temperature phase has been determined in the ortho-rhom-bic space group Pmcm [Morosin & Lingafelter (1961 ▸). J. Phys. Chem. 50-51; Clay et al. (1975 ▸). Acta Cryst. B31 289-290]. The asymmetric unit consists of one discrete tetra-chlorido-cuprate anion with a distorted tetra-hedral geometry and two tetra-methyl-ammonium cations. In the crystal, the cations and the anions are linked via weak C-H⋯Cl hydrogen bonds.

Crystal structure of di-ethyl-ammonium aniline-4-sulfonate anilinium-4-sulfonate.

The title compound, C4H12N+·C6H6NO3S-·C6H7NO3S, consists of an ion pair and a zwitterionic neutral mol-ecule. The cation adopts an extended conformation [C-C-N-C torsion angles = 177.1 (3) and -178.4 (3)°]. In the crystal, the components are linked by N-H⋯O and N-H⋯N hydrogen bonds, generating a three-dimensional network, which is consolidated by weak C-H⋯O inter-actions.

Crystal structure of bis-(N,N,N',N'-tetra-methyl-guanidinium) tetra-chlorido-cuprate(II).

In the structure of the title salt, (C5H14N3)2[CuCl4], the Cu(II) atom in the anion lies on a twofold rotation axis. The tetra-chlorido-cuprate(II) anion adopts a flattened tetra-hedral coordination environment and inter-acts electrostatically with the tetra-methyl-guanidinium cation. The crystal packing is additionally consolidated through N-H⋯Cl and C-H⋯Cl hydrogen bonds, resulting in a three-dimensional network structure.

Crystal structure of 2-methyl-1H-imidazol-3-ium hydrogen oxalate dihydrate.

Single crystals of the title mol-ecular salt, C4H7N2 (+)·HC2O4 (-)·2H2O, were isolated from the reaction of 2-methyl-1H-imidazole and oxalic acid in a 1:1 molar ratio in water. In the crystal, the cations and anions are positioned alternately along an infinite [010] ribbon and linked together through bifurcated N-H⋯(O,O) hydrogen bonds. The water mol-ecules of crystallization link the chains into (10-1) bilayers, with the methyl groups of the cations organized in an isotactic manner.

Crystal structures of the two salts 2-methyl-1H-imidazol-3-ium nitrate-2-methyl-1H-imidazole (1/1) and 2-methyl-1H-imidazol-3-ium nitrate.

The title salts, C4H7N2 (+)·NO3 (-)·C4H6N2, (I), and C4H7N2 (+)·NO3 (-), (II), were obtained from solutions containing 2-methyl-imidazole and nitric acid in different concentrations. In the crystal structure of salt (I), one of the -NH H atoms of the imidazole ring shows half-occupancy, hence only every second mol-ecule is in its cationic form. The nitrate anion in this structure lies on a twofold rotation axis. The neutral 2-methyl-imidazole mol-ecule and the 2-methyl-1H-imidazol-3-ium cation inter-act through N-H⋯N hydrogen bonds to form [(C4H6N2)⋯(C4H7N2)(+)] pairs. These pairs are linked with two nitrate anions on both sides through bifurcated N-H⋯(O,O) hydrogen bonds into chains running parallel to [001]. In the crystal structure of salt (II), the C4H7N2 (+) cation and the NO3 (-) anion are both located on a mirror plane, leading to a statistical disorder of the methyl H atoms. The cations and anions again inter-act through bifurcated N-H⋯(O,O) hydrogen bonds, giving rise to the formation of chains consisting of alternating anions and cations parallel to [100].

Crystal structure of bis-(2-methyl-1H-imidazol-3-ium) µ-oxalato-bis-[n-butyl-tri-chlorido-stannate(IV)].

The Sn(IV) atom in the centrosymmetric anion of the title salt, (C4H7N2)2[Sn2(C4H9)2(C2O4)Cl6], is coordinated in a distorted octa-hedral mode by two O atoms of a bridging oxalate moiety, three Cl atoms and a C atom of an n-butyl group. The latter is disordered over two sets of sites in a 0.66:0.33 occupancy ratio. N-H⋯O and N-H⋯Cl hydrogen bonds involving the 2-methyl-imidazolium cation and neighbouring anions result in the formation of chains extending parallel to [001].

Crystal structure of bis-(1,4-di-aza-bicyclo-[2.2.2]octan-1-ium) thio-sulfate dihydrate.

The crystal structure of the hydrated title salt, 2C6H13N2 (+)·S2O3 (2-)·2H2O, contains a centrosymmetric cyclic motif of eight hydrogen-bonded mol-ecular subunits. Two DABCOH(+) cations (DABCO = 1,4-di-aza-bicyclo-[2.2.2]octa-ne) are linked to two water mol-ecules and two thio-sulfate anions via O-H⋯N and O-H⋯O hydrogen bonds, respectively. Two other water mol-ecules close the cyclic motif through O-H⋯O contacts to the first two water mol-ecules and to the two thio-sulfate anions. A second pair of DABCOH(+) cations is N-H⋯O hydrogen bonded to the two anions and is pendant to the ring. Adjacent cyclic motifs are bridged into a block-like arrangement extending along [100] through O-H⋯O inter-actions involving the second pair of water mol-ecules and neighbouring thio-sulfate anions.

Crystal structure of N-[(methyl-sulfan-yl)carbon-yl]urea.

The almost planar (r.m.s. deviation = 0.055 Å) title compound, (MeS)C(O)NHC(O)NH2, was formed during an attempted crystallization of dimethyl cyano-carbonimidodi-thio-ate with CrO2Cl2; an unexpected redox reaction converted the cyano-carbonimido moiety to a urea group and removed one methyl-thiol group. In the crystal, hydrogen-bonding inter-actions from the amide and amido N-H groups to carbonyl O atoms of neighbouring mol-ecules result in [010] ribbon-like chains.

Crystal structure of bis-(2-methyl-1H-imidazol-3-ium) di-hydroxidobis(oxalato-κ(2) O (1),O (2))stannate(IV) monohydrate.

In the structure of the hydrated title salt, (C4H7N2)2[Sn(C2O4)2(OH)2]·H2O, the asymmetric unit comprises one stannate(IV) dianion, two organic cations and one water mol-ecule of crystallization. The [Sn(C2O4)2(OH)2](2-) dianion consists of an Sn(IV) atom chelated by two oxalate anions and coordinated by two OH(-) ligands in a cis octa-hedral arrangement. Neighbouring anions are connected through O-H⋯O hydrogen bonds between hydroxide groups and non-coordinating oxalate O atoms into layers expanding parallel to (100). In addition, cations and anions are linked through N-H⋯O hydrogen bonds, and the water mol-ecule bridges two anions with two O-H⋯O hydrogen bonds and is also the acceptor of an N-H⋯O hydrogen bond with one of the cations. Weak C-H⋯O hydrogen bonds are also observed. The intricate hydrogen bonding leads to the formation of a three-dimensional network.

Crystal structure of di-chlorido-bis-(dimethyl N-cyano-dithio-imino-carbonate)zinc.

The Zn(II) atom in the title complex, [ZnCl2(C4H6N2S2)2], is coordinated in a distorted tetra-hedral manner by two Cl atoms and two terminal N atoms of two dimethyl N-cyano-dithio-imino-carbonate ligands. In the crystal, the complex mol-ecules are connected through C-H⋯Cl hydrogen bonds and Cl⋯S contacts, leading to a two-dimensional structure extending parallel to the ab plane.

Crystal structure of catena-poly[N,N,N',N'-tetra-methyl-guanidinium [(chlorido-cadmate)-di-µ-chlorido]].

In the structure of the title salt, {(C5H14N3)[CdCl3]} n , the Cd(II) atom of the complex anion is five-coordinated by one terminal and four bridging Cl atoms. The corresponding coordination polyhedron is a distorted trigonal bipyramid, with Cd-Cl distances in the range 2.4829 (4)-2.6402 (4) Å. The bipyramids are condensed into a polyanionic zigzag chain extending parallel to [101]. The tetra-methyl-guanidinium cations are situated between the polyanionic chains and are linked to them through N-H⋯Cl hydrogen bonds, forming a layered network parallel to (010).

Crystal structure of di-chlorido-bis-(dimethyl N-cyano-dithio-imino-carbonate)cobalt(II).

The structure of the mononuclear title complex, [{(H3CS)2C=NC  N}2CoCl2], consists of a Co(II) atom coordinated in a distorted tetra-hedral manner by two Cl(-) ligands and the terminal N atoms of two dimethyl N-cyano-dithio-imino-carbonate ligands. The two organic ligands are almost coplanar, with a dihedral angle of 5.99 (6)° between their least-squares planes. The crystal packing features pairs of inversion-related complexes that are held together through C-H⋯Cl and C-H⋯S inter-actions and π-π stacking [centroid-to-centroid distance = 3.515 (su?) Å]. Additional C-H⋯Cl and C-H⋯S inter-actions, as well as Cl⋯S contacts < 3.6 Å, consolidate the crystal packing.

Crystal structure of the bis-(cyclo-hexyl-ammonium) succinate succinic acid salt adduct.

The crystal structure of the title salt adduct, 2C6H14N(+)·C4H4O4 (2-)·C4H6O4, consists of two cyclo-hexyl-ammonium cations, one succcinate dianion and one neutral succinic acid mol-ecule. Succinate dianions and succinic acid mol-ecules are self-assembled head-to-tail through O-H⋯O hydrogen bonds and adopt a syn-syn configuration, leading to a strand-like arrangement along [101]. The cyclo-hexyl-ammonium cations have a chair conformation and act as multidentate hydrogen-bond donors linking adjacent strands through inter-molecular N-H⋯O inter-actions to both the succinate and the succinic acid components. This results in two-dimensional supra-molecular layered structures lying parallel to (010).

Crystal structure of (ferrocenylmeth-yl)di-methyl-ammonium hydrogen oxalate.

The crystal structure of the title salt, [Fe(C5H5)(C8H13N)](HC2O4), consists of discrete (ferrocenylmeth-yl)di-methyl-ammonium cations and hydrogen oxalate anions. The anions are connected through a strong O-H⋯O hydrogen bond, forming linear chains running parallel to [100]. The cations are linked to the anions through bifurcated N-H⋯(O,O') hydrogen bonds. Weak C-H⋯π inter-actions between neighbouring ferrocenyl moieties are also observed.

Crystal structure of bis-(2-methyl-1H-imidazol-3-ium) tetra-chlorido-cobaltate(II).

The asymmetric unit of the title compound, (C4H7N2)2[CoCl4], consists of two 2-methyl-imidazolium cations and one tetra-hedral [CoCl4](2-) anion. The anions and cations inter-act through N-H⋯Cl hydrogen bonds to define layers with a stacking direction along [100]. Besides van der Waals forces, weak C-H⋯Cl inter-actions between these layers stabilize the crystal packing.