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Crystal structure and Hirshfeld surface analysis of a zinc xanthate complex containing the 2,2'-bi-pyridine ligand.

ABSTRACT: In the title compound, (2,2'-bi-pyridine-κ² N,N')bis-(2-meth-oxy-ethyl xanthato-κS)zinc(II), [Zn(C₄H₇O₂S₂)₂(C₁₀H₈N₂)], the Zn^II ion is coordinated to two N atoms of the 2,2'-bi-pyridine ligand and two S atoms from two 2-meth-oxy-ethyl xanthate ligands. The Zn^II ion lies on a crystallographic twofold rotation axis and has distorted tetra-hedral coordination geometry. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming supramolecular chains propagating along the a-axis direction. Weak intra-molecular C-H⋯S hydrogen bonds are also observed. The inter-molecular contacts in the crystal were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H⋯H (36.3%), followed by S⋯H/H⋯S (24.7%), C⋯H/H⋯C (15.1%), O⋯H/H⋯O (14.4%), N⋯H/H⋯N (4.1%) and C⋯C (2.9%).

SUBMITTER: Qadir AM

PROVIDER: S-EPMC6895936 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of tris-(2,2'-bi-pyridine)-nickel(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) dihydrate.

Project description:The title compound, [Ni(C10H8N2)3](C9H5N4O)2·2H2O, crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3-tetracyano-2-ethoxypropenide anions and the water molecules are linked by O-H⋯N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C-H⋯π(cation) inter-actions involving the CH3 group. The inter-molecular inter-actions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots.

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Crystal structure of 4,4'-dimeth-oxy-2,2'-bi-pyridine.

Project description:In the title compound, C12H12N2O2, the dihedral angle between the planes of the two pyridine rings is 5.8 (1)°. Neighbouring mol-ecules are linked via C(Me)-H⋯N inter-actions, generating a two-dimensional sheet structure; C-H⋯π inter-actions further link the mol-ecules into a three-dimensional network. An overlapped arrangement of parallel pyridine rings in neighbouring mol-ecules [centroid-to-centroid distance = 3.6655 (15) Å] is observed in the crystal structure.

| S-EPMC4571430 | biostudies-literature

Crystal structure of bis-(2,2'-bi-pyridine-κ(2) N,N')bis-(thio-cyanato-κN)mang-anese(II) 2,2'-bi-pyridine monosolvate.

Project description:In the crystal structure of the mononuclear title compound, [Mn(NCS)2(C10H8N2)2]·C10H8N2, the Mn(II) cation is coordin-ated in an all-cis configuration by two N-bound thio-cyanate anions and two 2,2'-bi-pyridine ligands within a slightly distorted octa-hedral environment. The asymmetric unit consists of one Mn(II) cation, two thio-cyanate anions and two 2,2'-bi-pyridine ligands, as well as two non-coordinating 2,2'-bi-pyridine ligands that are each located on centres of inversion. In the crystal structure, the discrete [Mn(NCS)2(C10H8N2)2] complex mol-ecules are arranged in such a way that cavities are formed, in which the solvent 2,2'-bi-pyridine mol-ecules are located. Apart from van der Waals forces, there are no remarkable inter-molecular inter-actions present in the crystal structure.

| S-EPMC4331911 | biostudies-literature

Crystal structure of 2,2'-bi-pyridine-1,1'-diium tetra-chlorido-zincate.

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Crystal structure of poly[[(2,2'-bi-pyridine)manganese(II)]-di-?-thio-cyanato].

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Crystal structure and DFT study of a zinc xanthate complex.

Project description:In the title compound, bis-(2-meth-oxy-ethyl xanthato-κS)(N,N,N',N'-tetra-methyl-ethylenedi-amine-κ2 N,N')zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)2(C6H16N2)]·0.5C3H6O, the ZnII ion is coordinated by two N atoms of the N,N,N',N'-tetra-methyl-ethylenedi-amine ligand and two S atoms from two 2-meth-oxy-ethyl xanthate ligands. The amine ligand is disordered over two orientations and was modelled with refined occupancies of 0.538 (6) and 0.462 (6). The mol-ecular structure features two C-H⋯O and two C-H⋯S intra-molecular inter-actions. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯S hydrogen bonds, forming a three-dimensional supra-molecular architecture. The mol-ecular structure was optimized using density functional theory (DFT) at the B3LYP/6-311 G(d,p) level. The smallest HOMO-LUMO energy gap (3.19 eV) indicates the suitability of this crystal for optoelectronic applications. The mol-ecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the mol-ecules. Half a mol-ecule of disordered acetone was removed with the solvent-mask procedure in OLEX2 [Dolomanov et al. (2009 ▸). J. Appl. Cryst. 42, 339-341] and this contribition is included in the formula.

| S-EPMC6829706 | biostudies-literature

Crystal structure of the coordination compound of triiodidomethyltin(IV) with 2,2'-bi-pyridine, MeSnI3·bipy.

Project description:The title compound, (2,2'-bi-pyridine-κ(2) N,N')tri-iodido-meth-yltin(IV), [Sn(CH3)I3(C10H8N2)], crystallizing in the non-centrosymmetric ortho-rhom-bic space group Pca21 as an inversion twin, represents one of the few structurally characterized coordination compounds of an organotin(IV) trihalide with 2,2'-biypridine. Its distorted octa-hedral geometry shows a meridional arrangement of the I atoms and the methyl group is in-plane with the five-membered chelate ring. Asymmetric bonding of the biypridine ligand to the tin(IV) atom is reflected by different Sn-N bond lengths [2.268 (4) Å versus 2.293 (4) Å] and caused by the static trans effect of the methyl group. Sn-I bond lengths show some differences with respect to their orientation to the methyl group or the bi-pyridine ligand, respectively. Angular distortions in the coordination sphere of the Sn(IV) atom mainly arise from the large I atoms. Distortion of the 2,2'-bi-pyridine ligand as a result of its coordination to the Sn(IV) atom are described by the twisting angle of 2.5 (2)° between the least-squares planes of the two pyridine rings, as well as by the angle of 6.2 (2)° between the two lines through the pyridine-connecting C atoms and the para-orientated C atoms. Directional inter-molecular inter-actions are restricted to weak I⋯H van der Waals contacts.

| S-EPMC4704764 | biostudies-literature

Crystal structure of bis-(acetato-?O)di-aqua-(2,2'-bi-pyridine-?(2) N,N')manganese(II).

Project description:In the title monomeric manganese(II) complex, [Mn(CH3COO)2(C10H8N2)(H2O)2], the metal ion is coordinated by a bidentate 2,2'-bi-pyridine (bpy) ligand, two water mol-ecules and two axial acetate anions, resulting in a highly distorted octa-hedral environment. The aqua ligands are stabilized by the formation of strong intra-molecular hydrogen bonds with the uncoordinated acetate O atoms, giving rise to pseudo-bridging arrangement of the terminal acetate groups. In the crystal, the mol-ecules form [010] zigzag chains via O-H?O hydrogen bonds involving the aqua ligands and acetate O atoms. Further, the water and bpy ligands are trans to each other, and are arranged in an off-set fashion showing inter-molecular ?-? stacking between nearly parallel bi-py rings, the centroid-centroid separations being 3.8147?(12) and 3.9305?(13)?Å.

| S-EPMC4186102 | biostudies-literature

Crystal structure of tris-(2,2'-bi-pyridine)-cobalt(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide).

Project description:In the title compound, [Co(C10H8N2)3](C9H5N4O)2, the tris-(2,2'-bi-pyridine)-cobalt(II) dication lies across a twofold rotation axes in the space group C2/c. The N atoms of the three bi-pyridine ligands form a distorted octa-hedron around the cobalt ion. All the N atoms of the polynitrile 1,1,3,3-tetra-cyano-2-eth-oxy-propenide anions participate in C-H?N hydrogen bonds ensuring crystal cohesion and forming a three-dimensional structure. The structure is further stabilized by C-H??(cation) and anion??(cation) inter-actions.

| S-EPMC6362655 | biostudies-literature

Crystal structures of fac-tri-carbonyl-chlorido-(6,6'-dihy-droxy-2,2'-bi-pyridine)-rhenium(I) tetra-hydro-furan monosolvate and fac-bromido-tricarbon-yl(6,6'-dihy-droxy-2,2'-bi-pyridine)-manganese(I) tetra-hydro-furan monosolvate.

Project description:The structures of two facially coordinated Group VII metal complexes, fac-[ReCl(C10H8N2O2)(CO)3]·C4H8O (I·THF) and fac-[MnBr(C10H8N2O2)(CO)3]·C4H8O (II·THF), are reported. In both complexes, the metal ion is coordinated by three carbonyl ligands, a halide ligand, and a 6,6'-dihy-droxy-2,2'-bi-pyridine ligand in a distorted octa-hedral geometry. Both complexes co-crystallize with a non-coordinating tetra-hydro-furan (THF) solvent mol-ecule and exhibit inter-molecular but not intra-molecular hydrogen bonding. In both crystal structures, chains of complexes are formed due to inter-molecular hydrogen bonding between a hy-droxy group from the 6,6'-dihy-droxy-2,2'-bi-pyridine ligand and the halide ligand from a neighboring complex. The THF mol-ecule is hydrogen bonded to the remaining hy-droxy group.

| S-EPMC4971873 | biostudies-literature

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