Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Poly[(aceto-nitrile-?N)-?3-thio-cyanato-?(3) N:S:S-?2-thio-cyanato-?(2) N:S-cadmium].

ABSTRACT: The asymmetric unit of the title compound, [Cd(NCS)2(CH3CN)] n , consists of one Cd(II) cation, two thio-cyanate anions and one aceto-nitrile ligand, all in general positions. The Cd(II) cation is coordinated by three N atoms of two thio-cyanate anions and one aceto-nitrile ligand, as well as three S atoms of symmetry-related thio-cyanate anions within a slightly distorted octa-hedral coordination environment. The Cd(II) cations are linked by ?-1,3(N,S) and ?-1,1,3(S,S,N) thio-cyanate anions into layers that are located in the ab plane.

SUBMITTER: Reinert T

PROVIDER: S-EPMC3772428 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Poly[(aceto-nitrile-κN)-μ3-thio-cyanato-κ(3) N:S:S-μ2-thio-cyanato-κ(2) N:S-cadmium].

Reinert Thorben T Jess Inke I Näther Christian C

Acta crystallographica. Section E, Structure reports online 20130615 Pt 7

The asymmetric unit of the title compound, [Cd(NCS)2(CH3CN)] n , consists of one Cd(II) cation, two thio-cyanate anions and one aceto-nitrile ligand, all in general positions. The Cd(II) cation is coordinated by three N atoms of two thio-cyanate anions and one aceto-nitrile ligand, as well as three S atoms of symmetry-related thio-cyanate anions within a slightly distorted octa-hedral coordination environment. The Cd(II) cations are linked by μ-1,3(N,S) and μ-1,1,3(S,S,N) thio-cyanate anions int ...[more]

PMID: 24046571

Similar Datasets

Crystal structure of tetra-kis-[μ2-2-(di-methyl-amino)-ethano-lato-κ(3) N,O:O]di-μ3-hydroxido-di-thio-cyanato-κ(2) N-dichromium(III)dilead(II) di-thio-cyanate aceto-nitrile monosolvate.

Project description:The tetra-nuclear complex cation of the title compound, [Cr2Pb2(NCS)2(OH)2(C4H10NO)4](SCN)2·CH3CN, lies on an inversion centre. The main structural feature of the cation is a distorted seco-norcubane Pb2Cr2O6 cage with a central four-membered Cr2O2 ring. The Cr(III) ion is coordinated in a distorted octa-hedron, which involves two N atoms of one bidentate ligand and one thio-cyanate anion, two μ2-O atoms of 2-(di-methyl-amino)-ethano-late ligands and two μ3-O atoms of hydroxide ions. The coordination geometry of the Pb(II) ion is a distorted disphenoid, which involves one N atom, two μ2-O atoms and one μ3-O atom. In addition, weak Pb⋯S inter-actions involving the coordinating and non-coordinating thio-cyanate anions are observed. In the crystal, the complex cations are linked through the thio-cyanate anions via the Pb⋯S inter-actions and O-H⋯N hydrogen bonds into chains along the c axis. The chains are further linked together via S⋯S contacts. The contribution of the disordered solvent aceto-nitrile mol-ecule was removed with the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18] procedure in PLATON. The solvent is included in the reported mol-ecular formula, weight and density.

| S-EPMC4910341 | biostudies-literature

Crystal structure of poly[[μ-4-(hy-droxy-meth-yl)pyridine-κ(2) N:O][4-(hy-droxy-meth-yl)pyridine-κN](μ-thio-cyanato-κ(2) N:S)(thio-cyanato-κN)cadmium].

Project description:The crystal structure of the title compound, [Cd(NCS)2(C6H7NO)2] n is made up of Cd(2+) cations that are coordinated by three thio-cyanate ligands and three 4-(hy-droxy-meth-yl)pyridine ligands within distorted N4OS octa-hedra. The asymmetric unit consists of one Cd(2+) cation, two thio-cyanate anions and two 4-(hy-droxy-meth-yl)pyridine ligands in general positions. Two Cd(2+) cations are linked by two μ-1,3 N- and S-bonding thio-ycanate anions into dimers which are further linked into branched chains along [100] by two μ-1,6 N- and O-bonding 4-(hy-droxy-meth-yl)pyridine ligands. One additional N-bonded 4-(hy-droxy-meth-yl)pyridine ligand and one additional N-bonded thio-cyanate anion are only terminally bonded to the metal cation. Inter-chain O-H⋯S hydrogen bonds between the hy-droxy H atoms and one of the thio-cyanate S atoms connect the chains into a three-dimensional network.

| S-EPMC4459314 | biostudies-literature

catena-Poly[[bis-(2-chloro-pyrazine-κN (4))cadmium]-di-μ-thio-cyanato-κ(2) N:S;κ(2) S:N].

Project description:Reaction of cadmium thio-cyanate with 2-chloro-pyrazine leads to the polymeric title compound, [Cd(NCS)2(C4H3ClN2)2] n . The Cd(II) cation, which is located on a center of inversion, is coordinated by two N-bonded and two S-bonded thio-cyanate anions and by two N-bonded 2-chloro-pyrazine ligands within a slightly distorted octa-hedron. The Cd(II) cations are linked into chains along the a axis by bridging thio-cyanate anions.

| S-EPMC3629477 | biostudies-literature

catena-Poly[[bis-(pyridine-κN)cadmium]-di-μ(2)-thio-cyanato-κN:S;κS:N].

Project description:The asymmetric unit of the title compound, [Cd(NCS)(2)(C(5)H(5)N)(2)](n), consists of two crystallographically independent Cd(II) cations, four thio-cyanato anions and four pyridine ligands. The Cd(II) atoms are each coordinated by four N atoms from two pyridine ligands and two thio-cyanato anions, each in a mutually cis orientation, and by two S atoms from two adjacent thio-cyanato anions within a slightly distorted octa-hedral coordination environment. The Cd(II) atoms are μ-1,3-bridged via the thio-cyanato anions into polymeric chains parallel to [001]. The Cd(II)⋯Cd(II) intra-chain separations range between 5.9688 (6) and 6.0195 (6) Å, whereas the shortest Cd(II)⋯Cd(II) inter-chain separations are 7.8272 (7) and 8.6312 (6) Å.

| S-EPMC3099960 | biostudies-literature

Crystal structure, synthesis and thermal properties of bis-(aceto-nitrile-κN)bis-(4-benzoyl-pyridine-κN)bis-(iso-thio-cyanato-κN)nickel(II).

Project description:In the crystal structure of the title com-pound, [Ni(NCS)2(CH3CN)2(C12H9NO)2] or Ni(NCS)2(4-benzoyl-pyridine)2(aceto-nitrile)2, the NiII ions are octa-hedrally coordinated by the N atoms of two thio-cyanate anions, two 4-benzoyl-pyridine ligands and two aceto-nitrile mol-ecules into discrete com-plexes that are located on centres of inversion. In the crystal, the discrete com-plexes are linked by centrosymmetric pairs of weak C-H⋯S hydrogen bonds into chains. Thermogravimetric measurements prove that, upon heating, the title com-plex loses the two aceto-nitrile ligands and transforms into a new crystalline modification of the chain com-pound [Ni(NCS)2(4-benzoyl-pyridine)2], which is different from that of the corresponding CoII, NiII and CdII coordination polymers reported in the literature. IR spectroscopic investigations indicate the presence of bridging thio-cyanate anions but the powder pattern cannot be indexed and, therefore, this structure is unknown.

| S-EPMC6829719 | biostudies-literature

Poly[(μ-1,3-thio-cyanato-κN,S)(iso-nicotin-ato-κN,O)(ethanol-κO)cadmium(II)].

Project description:In the crystal structure of the title compound, [Cd(NCS)(C(6)H(4)NO(2))(C(2)H(5)OH)](n), the Cd(2+) cation is coordinated by one N and two O atoms of two symmetry-related isonicotinate anions, one ethanol mol-ecule and two μ-1,3-bridging thio-cyanate anions in a distorted octa-hedral N(2)O(3)S geometry. The metal cations are μ-1,3-bridged via thio-cyanate anions into chains that are further connected into layers parallel to the ab plane by bridging isonicotinate anions. The layers are stacked along the c axis. The crystal structure is stabilized by O-H⋯O hydrogen bonds.

| S-EPMC3515102 | 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

Tetra-aceto-nitrile-lithium tetra-iso-thio-cyanato-borate.

Project description:The crystal structure of the title salt, [Li(CH3CN)4][B(NCS)4], is composed of discrete cations and anions. Both the Li and B atoms show a tetra-hedral coordination by four equal ligands. The aceto-nitrile and iso-thio-cyanate ligands are linear. The bond angles at the B atom are close to the ideal tetra-hedral value [108.92?(18)-109.94?(16)°], but the bond angles at the Li atom show larger deviations [106.15?(17)-113.70?(17)°].

| S-EPMC3647800 | biostudies-other

Poly[bis(μ(3)-thio-cyanato-κN:S:S')(μ(2)-thio-cyanato-κN:S)(4'-p-tolyl-2,2':6',2''-terpyridine-κN,N',N'')cadmium(II)silver(I)].

Project description:The title compound, [AgCd(NCS)(3)(C(22)H(17)N(3))](n), is a hetero-atom ribbon coordination polymer. The central Cd atom is chelated by the 4'-p-tolyl-2,2':6',2''-terpyridine ligand and is coordinated by the N atoms of three thio-cyanate ions in an octa-hedral geometry whereas the Ag atom is coordinated by the four S atoms of four thio-cyanate ions in a distorted tetra-hedral geometry. Of the three thio-cyanate ions, one functions in a μ(2)-bridging mode and two in a μ(3)-bridging mode. The ribbon coordination polymer propagates along the a-axis.

| S-EPMC2983338 | biostudies-literature

catena-Poly[[[2,6-bis-(pyrazol-1-yl-κN)pyridine-κN](nitrato-κO,O')cadmium(II)]-μ-thio-cyanato-κN:S].

Project description:In the title crystal structure, [Cd(NCS)(NO(3))(C(11)H(9)N(5))](n), the unique Cd(II) ion is coordinated in a distorted penta-gonal-bipyramidal environment. The axial thio-cyanate ligands act in a μ(1,3)-bridging mode to connect symmetry-related Cd(II) ions into one-dimensional chains along [010]. In addition, there are inter-molecular C-H⋯O contacts between chains.

| S-EPMC2959772 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data