Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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 Ni^II 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.

SUBMITTER: Suckert S

PROVIDER: S-EPMC5050783 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Suckert Stefan S Jess Inke I Näther Christian C

Acta crystallographica. Section E, Crystallographic communications 20160930 Pt 10

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 ...[more]

PMID: 27746948

Similar Datasets

Crystal structure of di-aqua-bis-(4-cyano-pyridine-κN)bis-(thio-cyanato-κN)iron(II) 4-cyano-pyridine disolvate.

Project description:The asymmetric unit of the title compound, [Fe(NCS)2(C6H4N2)2(H2O)2]·2C6H4N2, comprises one FeII cation occupying an inversion centre as well as one thio-cyanate anion, one water mol-ecule and two 4-cyano-pyridine mol-ecules in general positions. The iron cations are coordinated by two N-bonded thiocyanate anions, two (pyridine)N-bonded 4-cyano-pyridine ligands and two water mol-ecules into discrete complexes. The resulting coordination polyhedron can be described as a slightly distorted octa-hedron. The discrete complexes are connected through centrosymmetric pairs of (pyridine)C-H⋯N(cyano) hydrogen bonds into chains that are further linked into a three-dimensional network through inter-molecular O-H⋯N hydrogen bonds involving the 4-cyano-pyridine solvent mol-ecules.

| S-EPMC5382599 | 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

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

Crystal structure of bis-(3-bromo-pyridine-κN)bis-(O-ethyl di-thio-carbonato-κ(2) S,S')nickel(II).

Project description:In the title mol-ecular complex, [Ni(C3H5OS2)2(C5H4BrN)2], the Ni(2+) cation is located on a centre of inversion and has a distorted octa-hedral N2S4 environment defined by two chelating xanthate ligands and two monodentate pyridine ligands. The C-S bond lengths of the thio-carboxyl-ate group are indicative of a delocalized bond and the O-Csp (2) bond is considerably shorter than the O-Csp (3) bond, consistent with a significant contribution of one resonance form of the xanthate anion that features a formal C=O+ unit and a negative charge on each of the S atoms. The packing of the mol-ecules is stabilized by C-H⋯S and C-H⋯π inter-actions. In addition, π-π inter-actions between the pyridine rings [centroid-to-centroid distance = 3.797 (3) Å] are also present. In the crystal structure, mol-ecules are arranged in rows along [100], forming layers parallel to (010) and (001).

| S-EPMC4331872 | biostudies-literature

catena-Poly[[bis-(pyridine-?N)nickel(II)]-di-?-thio-cyanato-?(2) N:S;?(2) S:N].

Project description:In the title compound, [Ni(NCS)2(C5H5N)2] n , the Ni(2+) cation is coordinated by four thio-cyanate anions (?-1,3) and two pyridine ligands within a slightly distorted octa-hedral configuration. The Ni-N bond lengths to the pyridine rings are 2.1189?(17) and 2.1241?(17)?Å, whereas those to the thiocyanate anions are 2.0299?(18) and 2.0359?Å. The Ni-S bond lengths are 2.5357?(6) and 2.5568?(6)?Å. The Ni(2+) cations are linked by N:S-bridging thio-cyanate ligands into chains extending along [010]. The Ni?Ni distance within the chains is 5.5820?(5)?Å. The asymmetric unit contains two Ni(2+) cations of which one is located on a centre of inversion, whereas the second is located on a general position.

| S-EPMC4051106 | biostudies-literature

Synthesis, crystal structure and thermal properties of tetra-kis-(3-methyl-pyridine-κN)bis-(thio-cyanato-κN)nickel(II).

Project description:Reaction of Ni(NCS)2 with 3-methyl-pyridine in water leads to the formation of crystals of the title compound, [Ni(NCS)2(C6H7N)4]. All of them are of poor quality and non-merohedrally twinned but a refinement using data in HKLF-5 format leads to a reasonable structure model and reliability factors. The crystal structure of the title compound consists of discrete complexes, in which the nickel cations are sixfold coordinated by two terminal N-bonded thio-cyanate anions and four 3-methyl-pyridine ligands within slightly distorted octa-hedra. One of the 3-methyl-pyridine ligands is disordered and was refined using a split model. The discrete complexes are arranged into layers. X-ray powder diffraction proves that pure samples have been obtained, and in the IR spectrum, the CN stretching vibration is observed at 2072 cm-1, in agreement with the presence of only terminally coordinated thio-cyanate anions. Comparing the calculated powder pattern with those of the residues obtained by solvent removal from several solvates already reported in the literature proves that, in each case, this crystalline phase is formed. Assessing the crystal structures of the solvates in comparison with that of the ansolvate reveals some similarities.

| S-EPMC9815138 | biostudies-literature

Crystal structure of catena-poly[[[bis-(pyridine-4-carbo-thio-amide-κN (1))cadmium]-di-μ-thio-cyanato-κ(2) N:S;κ(2) S:N] methanol disolvate].

Project description:The asymmetric unit of the polymeric title compound, {[Cd(NCS)2(C6H6N2S)]·2CH3OH} n , consists of one cadmium(II) cation that is located on a centre of inversion as well as one thio-cyanate anion, one pyridine-4-carbo-thio-amide ligand and one methanol mol-ecule in general positions. The Cd(II) cations are octa-hedrally coordinated by the pyridine N atom of two pyridine-4-carbo-thio-amide ligands and by the S and N atoms of four thio-cyanate anions and are linked into chains along [010] by pairs of anionic ligands. These chains are further linked into layers extending along (201) by inter-molecular N-H⋯O and O-H⋯S hydrogen bonds. One of the amino H atoms of the pyridine-4-carbo-thio-amide ligand is hydrogen-bonded to the O atom of a methanol mol-ecule, and a symmetry-related methanol mol-ecule is the donor group to the S atom of another pyridine-4-carbo-thio-amide ligand whereby each of the pyridine-4-carbo-thio-amide ligands forms two pairs of centrosymmetric N-H⋯S and O-H⋯S hydrogen bonds. The methanol mol-ecules are equally disordered over two orientations.

| S-EPMC4778826 | 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 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 bis-(4-benzoyl-pyridine-κN)bis-(methanol-κO)bis-(thio-cyanato-κN)cobalt(II).

Project description:The crystal structure of the title compound, [Co(NCS)2(C12H9NO)2(CH3OH)2], consists of cobalt(II) cations that are octa-hedrally coordinated by two N-terminal bonding thio-cyanato anions, two methanol mol-ecules and two 4-benzoyl-pyridine ligands into discrete complexes that are located on centres of inversion. These complexes are further linked by O-H⋯O hydrogen bonding between the hy-droxy H atom of the methanol ligand and the carbonyl O atom of the 4-benzoyl-pyridine ligand of a neighboring complex into layers parallel to (101). No pronounced inter-molecular inter-actions are observed between these layers.

| S-EPMC5382634 | biostudies-literature