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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.

ABSTRACT: 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.

SUBMITTER: Chi-Duran I

PROVIDER: S-EPMC6658966 | biostudies-literature | 2019 Jun

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.

Chi-Duran Ignacio I Setifi Zouaoui Z Setifi Fatima F Jelsch Christian C Morgenstern Bernd B Vega Andres A Herrera Felipe F Pratap Singh Dinesh D Hegetschweiler Kaspar K Boyaala Rabab R

Acta crystallographica. Section E, Crystallographic communications 20190524 Pt 6

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 ...[more]

PMID: 31391984

Similar Datasets

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 structure of [tris-(4,4'-bi-pyridine)]-diium bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) trihydrate.

Project description:The title hydrated salt, C30H26N62+·2C9H5N4O-·3H2O, was obtained as an unexpected product from the hydro-thermal reaction between potassium 1,1,3,3-tetra-cyano-2-eth-oxy-propenide, 4,4'-bi-pyridine and iron(II) sulfate hepta-hydrate. The cation lies across a twofold rotation axis in the space group I2/a with the other components all in general positions. In the cation, the H atom linking the pyridine units is disordered over two adjacent sites having occupancies of 0.66 (4) and 0.36 (4), i.e. as N-H⋯N and N⋯H-N. The water mol-ecules of crystallization are each disordered over two sets of atomic sites, having occupancies of 0.522 (6) and 0.478 (6) for one, and 0.34 (3) and 0.16 (3) for the other, and it was not possible to reliably locate the H atoms associated with these partial-occupancy sites. In the crystal, four independent C-H⋯N hydrogen bonds link the ionic components into a three-dimensional network.

| S-EPMC5120698 | biostudies-literature

Bis(2,2'-bi-1H-imidazole)-copper(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide).

Project description:In the title compound, [Cu(C(6)H(6)N(4))(2)](C(9)H(5)N(4)O)(2), the Cu(2+) ion (site symmetry ) is coordinated by two N,N'-bidentate 2,2'-biimidazole (H(2)biim) ligands, generating a square-planar CuN(4) geometry. The dihedral angle between the aromatic rings in the ligand is 0.70?(9)°. In the polynitrile 1,1,3,3-tetra-cyano-2-eth-oxy-propenide (tcnoet) anion, the C-N, C-C and C-O bond lengths indicate extensive electronic delocalization. An alternative description for the metal-ion geometry is an extremely distorted CuN(6) octa-hedron, with two N-bonded tcnoet anions completing the coordination. In the crystal, the components are linked by N-H?N and C-H?N inter-actions.

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Crystal structure of meso-di-μ-chlorido-bis-[bis-(2,2'-bi-pyridine)-cadmium] bis-(1,1,3,3-tetra-cyano-2-ethoxy-propenide) 0.81-hydrate.

Project description:The hydrated title salt, [Cd2Cl2(C10H8N2)4](C9H5N4O)2·0.81H2O, was obtained from the hydro-thermal reaction between 2,2'-bi-pyridine, cadmium(II) chloride and potassium 1,1,3,3-tetra-cyano-2-eth-oxy-propenide. The binuclear cation lies across a centre of inversion in the space group P21/c, with the other components in general positions. The cation has approximate, but non-crystallographic 2/m symmetry and each of the CdII atoms is a stereogenic centre, one having the Δ configuration and the other the Λ configuration. In the anion, one of the C(CN)2 units is disordered over two sets of atomic sites having occupancies 0.75 (2) and 0.25 (2). The cations are linked by two independent C-H⋯Cl hydrogen bonds to form a sheet of R22(14) and R42(24) rings.

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Tris(1,10-phenanthroline-?(2) N,N')iron(II) bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) hemihydrate.

Project description:In the title hydrated mol-ecular salt, [Fe(C12H8N2)3](C9H5N4O)2·0.5H2O, the water mol-ecule site is half-occupied. The Fe-N bond lengths within the octa-hedral tris-chelate [Fe(phen)3](2+) ion (phen is 1,10-phenantroline) are indicative of a low-spin d(6) electronic configuration for the metal ion. The C-N, C-C and C-O bond lengths in the polynitrile anions indicate extensive electronic delocalization. In the crystal, the components are linked through O-H?N hydrogen bonds, forming [100] chains, as well as through Coulombic inter-actions.

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

Project description: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 ZnII 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 ZnII 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%).

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{Tris[2-(imidazol-2-ylmethyl-imino)eth-yl]methyl-ammonium}iron(II) tris-(per-chlorate) dihydrate.

Project description:The title complex, [Fe(C(19)H(27)N(10))](ClO(4))(3)·2H(2)O, is a new polymorph of an iron(II) Schiff base complex of tris-(2-amino-ethyl)methyl-ammonium with imidazole-2-carboxaldehyde. The octa-hedral Fe(II) atom is bound to three facial imidazole N atoms with average Fe-N(imidazole) and Fe-N(imine) bond distances of 1.963 (5) and 1.951 (5) Å, respectively. The central N atom of the tripodal ligand is outside the bonding distance at 3.92 Å. The crystal packing is stabilized by the hydrogen-bonding inter-actions between the two water mol-ecules (acceptor) and two of the three imidazole NH groups (donor). The third imidazole NH group (donor) forms a hydrogen bond to one of the three perchlorate counter-ions (acceptor).

| S-EPMC2914885 | 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 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)[N'-(quino-lin-2-ylmethylidene)pyridine-2-carbohydrazide]ruthenium(II) bis(tetra-fluorido-borate) di-chloro-methane tris-olvate.

Project description:The title compound, [Ru(C10H8N2)2(C16H12N4O)](BF4)2·3CH2Cl2, crystallizes with one complex dication, two BF4 (-) counter-anions and three di-chloro-methane solvent mol-ecules in the asymmetric unit. The central Ru(II) atom adopts a distorted octa-hedral coordination sphere with two 2,2'-bi-pyridine (bpy) and one quinoline-2-carbaldehyde (pyridine-2-carbon-yl)hydrazone (HL) ligand. The hydrazone ligand has a Z form and coordinates to the Ru(II) atom via the amide-O and imine-N atoms, affording a planar five-membered chelate ring, while its pyridine-N and quinoline-N donor atoms in the substituents are non-coordinating. The hydrazone N-H group forms an intra-molecular hydrogen bond with the quinoline-N atom. In the crystal, the quinoline moiety of HL shows the shortest ?-? stacking inter-action with the pyridine substituent of HL in a neighbouring complex, the centroid-to-centroid distance being 3.793?(3)?Å.

| S-EPMC4384626 | biostudies-literature

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