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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.

ABSTRACT: 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).

SUBMITTER: Suckert S

PROVIDER: S-EPMC4719868 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature

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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

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

Project description: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.

| S-EPMC4384548 | biostudies-other

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(2,6-di-methyl-anilinium) di-aqua-bis-(di-hydrogen diphosphato-κ(2) O,O')cobaltate(II).

Project description:In the title compound, (C8H12N)2[Co(H2P2O7)2(H2O)2], the Co(2+) ion lies on a crystallographic inversion centre and adopts a slightly distorted octa-hedral CoO6 coordination geometry arising from two chelating diphosphate [H2P2O7](2-) ligands and two trans water mol-ecules. In the crystal, the components are linked by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds and weak aromatic π-π stacking [shortest centroid-centroid separation = 3.778 (2) Å] inter-actions. (001) layers of alternating organic cations and complex inorganic anions are apparent.

| S-EPMC3998415 | biostudies-literature

Poly[di-?-aqua-?(4)-(pyrazine-2,5-dicarboxyl-ato)-dilithium(I)].

Project description:In the title coordination polymer, [Li(2)(C(6)H(2)N(2)O(2))(H(2)O)(2)](n) the pyrazine-2,5-dicarboxyl-ate dianionic ligand bridges two symmetry-independent Li(+) ions using both its N,O-chelating sites. The carboxyl-ate O atom of one of them also bridges to another Li(+) ion, while the second O atom of this group is bonded to another Li(+) ion. Two symmetry-independent water O atoms participate also in the bridging system, which gives rise to a polymeric three-dimensional framework. Both Li(+) ions show distorted trigonal-bipyramidal LiNO(4) coordination geometries, with the N atom in an axial site in both cases. The packing is consolidated by O-H?O hydrogen bonds, which occur between water mol-ecules as donors and carboxyl-ate O atoms as acceptors.

| S-EPMC3050281 | biostudies-literature

Crystal structure of 2,6-bis-(2,5-di-meth-oxy-phen-yl)-3,5-di-methyl-piperidin-4-one.

Project description:In the title mol-ecule, C23H29NO5, the central piperidine ring has a chair conformation. The planes of the two benzene rings are inclined each to other at 61.7?(1)°. The crystal packing exhibits no directional inter-actions only van der Waals contacts.

| S-EPMC4257243 | 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

?-(2,6-Bis{[3-(di-methyl-amino)-prop-yl]imino-meth-yl}-4-methyl-phenolato)-?-hydroxido-bis-[(thio-cyanato-?N)copper(II)].

Project description:In the title compound, [Cu2(C19H31N4O)(OH)(NCS)2], the mol-ecular structure of the dinuclear complex reveals two penta-coordinated Cu(II) ions, which are bridged by the phenolate O atom of the ligand and by an exogenous hydroxide ion. The bridging atoms occupy equatorial positions in the coordination sphere of the metal atoms and complete the equatorial coordination planes with two ligand N atoms, the apical positions being occupied by thio-cyanate N atoms. The crystal structure also features ?-? stacking inter-actions involving the benzene rings with a centroid-centroid distance of 3.764?(4)Å. The crystal studied was a non-merohedral twin, with a refined BASF value of 0.203?(2).

| S-EPMC3790352 | biostudies-literature

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

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