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Crystal structure of tetra-aqua-bis-(thio-cyanato-?N)nickel(II)-2,5-di-methyl-pyrazine (1/4).

ABSTRACT: In the crystal structure of the title compound, [Ni(NCS)2(H2O)4]·4C6H8N2, the Ni(II) cations are coordinated by four water ligands and two trans-coordinated terminally N-bonded thio-cyanate anions in a slightly distorted octa-hedral geometry. The asymmetric unit consists of a Ni(2+) cation located on a centre of inversion, two water mol-ecules and one thio-cyanate ligand, as well as two uncoordinated 2,5-di-methyl-pyrazine ligands in general positions. In the crystal, discrete complex mol-ecules are linked into a three-dimensional network by O-H?N hydrogen bonding between the water H atoms and the 2,5-di-methyl-pyrazine N atoms.

SUBMITTER: Suckert S

PROVIDER: S-EPMC4384548 | biostudies-other | 2015 Feb

REPOSITORIES: biostudies-other

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Crystal structure of di-aqua-bis-(2,6-di-methyl-pyrazine-?N)bis-(thio-cyanato-?N)cobalt(II) 2,5-di-methyl-pyrazine tris-olvate.

Project description:In the crystal structure of the title compound, [Co(NCS)2(C6H8N2)2(H2O)2]·3C6H8N2, the Co(II) cation is coordinated by two terminally N-bound thio-cyanate anions, two water mol-ecules and two 2,6-di-methyl-pyrazine ligands, forming a discrete complex with a slightly distorted octa-hedral N4O2 coordination environment. The asymmetric unit contains one Co(II) cation and three halves of 2,5-di-methyl-pyrazine solvate mol-ecules, all entities being completed by inversion symmetry, as well as one thio-cyanate anion, an aqua ligand and a 2,6-di-methyl-pyrazine ligand, all in general positions. In the crystal, discrete complexes are arranged in a way that cavities are formed where the noncoordinating 2,5-di-methyl-pyrazine mol-ecules are located. The coordination of the latter to the metal is prevented due to the bulky methyl groups in vicinal positions to the N atoms, leading to a preferential coordination through the 2,6-di-methyl-pyrazine ligands. The complex mol-ecules are linked by O-H?N hydrogen bonds between the water H atoms and the N atoms of 2,5-di-methyl-pyrazine solvent mol-ecules, leading to a layered structure extending parallel to (100).

| S-EPMC4719868 | biostudies-literature

Crystal structure of di-aqua-bis-(2,6-di-methyl-pyrazine-?N (4))bis-(thio-cyanato-?N)cobalt(II) 2,5-di-methyl-pyrazine monosolvate.

Project description:In the crystal structure of the title compound, [Co(NCS)2(C6H8N2)2(H2O)2]·C6H8N2, the Co(II) cation is coordinated by the N atoms of two terminal thio-cyanate anions, the O atoms of two water mol-ecules and two N atoms of two 2,6-di-methyl-pyrazine ligands. The coordination sphere of the resulting discrete complex is that of a slightly distorted octa-hedron. The asymmetric unit comprises a Co(II) cation and half of a 2,5-di-methyl-pyrazine ligand, both of which are located on centres of inversion, and a water ligand, a 2,6-di--methyl-pyrazine ligand and one thio-cyanate anion in general positions. In the crystal, the discrete complexes are arranged in such a way that cavities are formed in which the 2,5-di-methyl-pyrazine solvent mol-ecules are located. The coordination of the 2,5-di-methyl-pyrazine mol-ecules to the metal is apparently hindered due to the bulky methyl groups in vicinal positions to the N atoms, leading to a preferential coordination of the 2,6-di-methyl-pyrazine ligands. The discrete complexes are linked by O-H?N hydrogen bonds between one water H atom and the non-coordinating N atom of the 2,6-di-methyl-pyrazine ligands. The remaining water H atom is hydrogen bonded to one N atom of the 2,5-di-methyl-pyrazine solvent mol-ecule. This arrangement leads to the formation of a two-dimensional network extending parallel to (010).

| S-EPMC4719854 | biostudies-other

Di-aqua-bis-(nicotinamide-?N (1))bis-(thio-cyanato-?N)nickel(II).

Project description:In the title complex, [Ni(NCS)2(C6H6N2O)2(H2O)2], the Ni(II) ion is located on an inversion center and is coordinated in a distorted octa-hedral environment by two N atoms from two nicotinamide ligands and two water mol-ecules in the equatorial plane, and two N atoms from two thio-cyanate anions in the axial positions, all acting as monodentate ligands. In the crystal, weak N-H?S hydrogen bonds between the amino groups and the thio-cyanate anions form an R 4 (2)(8) motif. The complex mol-ecules are linked by O-H?O, O-H?S, and N-H?S hydrogen bonds into a three-dimensional supra-molecular structure. Weak ?-? inter-actions between the pyridine rings is also found [centroid-centroid distance = 3.8578?(14)?Å].

| S-EPMC4011277 | biostudies-literature

Crystal structure of tri-aqua-(2,6-di-methyl-pyrazine-?N (4))bis-(thio-cyanato-?N)manganese(II) 2,5-di-methyl-pyrazine disolvate.

Project description:In the crystal structure of the title complex, [Mn(NCS)2(C6H8N2)(H2O)3]·2C6H8N2, the Mn(II) cation is coordinated by two terminally N-bonded thio-cyanate anions, three water mol-ecules and one 2,6-di-methyl-pyrazine ligand within a slightly distorted N3O3 octa-hedral geometry; the entire complex mol-ecule is generated by the application of a twofold rotation axis. The asymmetric unit also contains an uncoordinating 2,5-di-methyl-pyrazine ligand in a general position. Obviously, the coordination to the 2,6-di-methyl-pyrazine ligand is preferred because coordination to the 2,5-di-methyl-pyrazine is hindered due to the bulky methyl group proximate to the N atom. The discrete complexes are linked by water-O-H?N(2,6-di-methyl-pyzazine/2,5-di-methyl-pyza-zine) hydrogen bonding, forming a three-dimensional network. In the crystal, mol-ecules are arranged in a way that cavities are formed in which unspecified, disordered solvent molecules reside. These were modelled employing the SQUEEZE routine in PLATON [Spek (2015 ?). Acta Cryst. C71, 9-18]. The composition of the unit cell does not take into account the presence of the unspecified solvent.

| S-EPMC4719844 | biostudies-other

Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of trans-di-aqua-[2,5-bis-(pyridin-4-yl)-1,3,4-oxa-diazole]di-thio-cyanato-nickel(II).

Project description:The reaction of 2,5-bis-(pyridin-4-yl)-1,3,4-oxa-diazole (4-pox) and thio-cyanate ions, used as co-ligand with nickel salt NiCl2·6H2O, produced the title complex, [Ni(NCS)2(C12H8N4O)2(H2O)2]. The NiII atom is located on an inversion centre and is octa-hedrally coordinated by four N atoms from two ligands and two pseudohalide ions, forming the equatorial plane. The axial positions are occupied by two O atoms of coordinated water mol-ecules. In the crystal, the mol-ecules are linked into a three-dimensional network through strong O-H⋯N hydrogen bonds. Hirshfeld surface analysis was used to investigate the inter-molecular inter-actions in the crystal packing.

| S-EPMC6659318 | biostudies-literature

Crystal structure of di-aqua-bis-(2-chloro-pyridine-κN)bis-(thio-cyanato-κN)nickel(II).

Project description:The asymmetric unit of the title compound, [Ni(NCS)2(C5H4ClN)2(H2O)2], consists of one nickel(II) cation that is located on a center of inversion and one thio-cyanate anion, one water mol-ecule and one 2-chloro-pyridine ligand all occupying general positions. The NiII cation is octa-hedrally coordinated by two terminal N-bound thio-cyanato ligands, two aqua ligands and two N-bound 2-chloro-pyridine ligands into discrete complexes. Individual complexes are linked by inter-molecular O-H⋯S and O-H⋯Cl hydrogen-bonding inter-actions into a layered network extending parallel to the bc plane. Weak inter-actions of types C-H⋯S and C-H⋯Cl consolidate the crystal packing.

| S-EPMC5050783 | biostudies-literature

Diaqua-(2,5-di-4-pyridyl-1,3,4-thia-diazole-κN)bis-(thio-cyanato-κN)nickel(II) dihydrate.

Project description:In the title mononuclear complex, [Ni(NCS)(2)(C(12)H(8)N(4)S)(2)(H(2)O)(2)]·2H(2)O, the Ni(II) atom is located on an inversion center and is octa-hedrally coordinated by four N atoms from two 2,5-di-4-pyridyl-1,3,4-thia-diazole (bpt) ligands and two thio-cyanate mol-ecules forming the equatorial plane; the axial positions are occupied by two O atoms of coordinated water mol-ecules. O-H⋯O, O-H⋯N and O-H⋯S hydrogen bonds, involving the uncoordinated water molecules, result in the formation of a sheet structure developing parallel to (021).

| S-EPMC2959476 | biostudies-literature

Crystal structure of the co-crystal fac-tri-aqua-tris(thio-cyanato-κN)iron(III)-2,3-di-methyl-pyrazine (1/3).

Project description:In the crystal of the title compound, [Fe(NCS)3(H2O)3]·3C6H8N2, the Fe(III) cation is located on a threefold rotation axis and is coordinated by three N atoms of the thiocyanate anions and three water mol-ecules in a fac arrangement, forming a slightly distorted N3O3 octa-hedron. Stabilization within the crystal structure is provided by O-H⋯N hydrogen bonds; the H atoms from coordinating water mol-ecules act as donors to the N atoms of guest 2,3-di-methyl-pyrazine mol-ecules, leading to a three-dimensional supra-molecular framework.

| S-EPMC4438839 | biostudies-literature

Bis(cyanato-?N)tetra-kis-(2,6-dimethyl-pyrazine-?N(4))nickel(II).

Project description:Reaction of nickel(II) chloride with sodium cyanate and 2,6-di-methyl-pyrazine leads to single crystals of the title com-pound, [Ni(NCO)(2)(C(6)H(8)N(2))(4)]. The nickel(II) cation is located about a centre of inversion and is octa-hedrally coordinated by two cyanate anions and four 2,6-dimethyl-pyrazine ligands, forming discrete complexes.

| S-EPMC3393221 | biostudies-literature

Crystal structure of bis-(tetra-methyl-thio-urea-κS)bis-(thio-cyanato-κN)nickel(II).

Project description:In the course of our investigations regarding transition-metal thio-cyanates with thio-urea derivatives, the title compound, [Ni(NCS)2(C5H12N2S)2], was obtained. The asymmetric unit consists of one thio-cyanate anion and one tetra-methyl-thio-urea mol-ecule on general positions, as well as one NiII cation that is located on a twofold rotational axis. In this compound, discrete complexes are formed in which the NiII cations are surrounded by two trans-N-bonding thio-cyanate anions as well as two trans-S-bonding tetra-methyl-thio-urea mol-ecules within a distorted square-planar coordination geometry. The discrete complexes are linked by pairs of weak C-H⋯S hydrogen bonds between the thio-cyanate S and one of the tetra-methyl-thio-urea methyl hydrogen atoms into chains along the crystallographic a- and c-axis directions, which are combined into layers parallel to the ac plane. X-ray powder diffraction proves that a pure crystalline phase was obtained and measurements using thermogravimetry and differential thermoanalysis reveal that the compound decomposes at about 408 K, where all tetra-methyl-thio-urea mol-ecules are lost.

| S-EPMC7784658 | biostudies-literature

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