Browse
Submit Data
Databases
API
Help

Dataset Information

6 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure, synthesis and thermal properties of tetra-kis-(4-benzoyl-pyridine-κN)bis-(iso-thio-cyanato-κN)iron(II).

ABSTRACT: The asymmetric unit of the title compound, [Fe(NCS)₂(C₁₂H₉NO)₄], consists of an Fe^II ion that is located on a centre of inversion, as well as two 4-benzoyl-pyridine ligands and one thio-cyanate anion in general positions. The Fe^II ions are coordinated by two N-terminal-bonded thio-cyanate anions and four 4-benzoyl-pyridine ligands into discrete complexes with a slightly distorted octa-hedral geometry. These complexes are further linked by weak C-H⋯O hydrogen bonds into chains running along the c-axis direction. Upon heating, this complex loses half of the 4-benzoyl-pyridine ligands and transforms into a compound with the composition Fe(NCS)₂(4-benzoyl-pyridine)₂, that might be isotypic to the corresponding Mn^II compound and for which the structure is unknown.

SUBMITTER: Wellm C

PROVIDER: S-EPMC6658939 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Syntheses, crystal structures and properties of tetra-kis-(3-methyl-pyridine-κN)bis-(iso-thio-cyanato-κN)manganese(II) and tetra-kis-(3-methyl-pyridine-κN)bis-(iso-thio-cyanato-κN)iron(II).

Project description:The reaction of Mn(NCS)2 or Fe(NCS)2 with 3-methyl-pyridine (C6H7N) leads to the formation of two isostructural compounds with compositions [Mn(NCS)2(C6H7N)4] (1) and [Fe(NCS)2(C6H7N)4] (2). IR spectroscopic investigations indicate that only terminally coordinated thio-cyanate anions are present. This is confirmed by single-crystal structure analysis, which shows that their crystal structures consist of discrete centrosymmetric complexes, in which the metal cations are octa-hedrally coordinated by two N-bonded thio-cyanate anions and four 3-methyl-pyridine ligands. X-ray powder diffraction (XRPD) proves that pure samples have been obtained. Thermogravimetric measurements show that decomposition starts at about 90°C and that the two coligands are removed in one step for 1 whereas for 2 no clearly resolved steps are visible. XRPD measurements of the residue obtained after the first mass loss of 1 show that a new and unknown crystalline compound has been formed.

| S-EPMC9260356 | biostudies-literature

Pyridinium bis-(pyridine-κN)tetra-kis-(thio-cyanato-κN)ferrate(III).

Project description:In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2], the Fe(III) ion is coordinated by four thio-cyanate N atoms and two pyridine N atoms in a trans arrangement, forming an FeN6 polyhedron with a slightly distorted octa-hedral geometry. Charge balance is achieved by one pyridinium cation bound to the complex anion via N-H⋯S hydrogen bonding. The asymmetric unit consists of one Fe(III) cation, four thio-cyanate anions, two coordinated pyridine mol-ecules and one pyridinium cation. The structure exhibits π-π inter-actions between pyridine rings [centroid-centroid distances = 3.7267 (2), 3.7811 (2) and 3.8924 (2) Å]. The N atom and a neighboring C atom of the pyridinium cation are statistically disordered with an occupancy ratio of 0.58 (2):0.42 (2).

| S-EPMC3684869 | 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, 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

Synthesis, crystal structure and properties of bis-(iso-seleno-cyanato-κN)tetra-kis-(pyridine-κN)nickel(II).

Project description:The reaction of nickel chloride hexa-hydrate with potassium seleno-cyanate and pyridine in water leads to the formation of crystals of the title complex, [Ni(NCSe)2(C5H5N)4], which were characterized by single-crystal X-ray diffraction. Its crystal structure consists of discrete complexes, located on centers of inversion, in which the Ni cations are sixfold coordinated by two terminal N-bonded seleno-cyanate anions and four pyridine ligands within a slightly distorted octa-hedral coordination. In the crystal, the complexes are connected by weak C-H⋯Se inter-actions. PXRD investigations revealed that a pure crystalline phase has formed. In the IR and Raman spectra, the C-N stretching vibrations are observed at 2083 and 2079 cm-1, respectively, in agreement with the presence of only terminally bonded anionic ligands. Upon heating, one well-resolved mass loss is observed, in which two of the four pyridine ligands are removed, leading to a compound with the composition Ni(NCSe)2(C5H5N)2. In this compound, the C-N stretching vibration is shifted to 2108 cm-1 (Raman) and 2115 cm-1 (IR), indicating the presence of μ-1,3-bridging anionic ligands. In its PXRD pattern, very broad reflections are observed, indicating for poor crystallinity and/or very small particle size. This crystalline phase is not isotypic to its Co and Fe analogs.

| S-EPMC9912460 | biostudies-literature

Crystal structures of tetra-kis-(pyridine-4-thio-amide-κN)bis-(thio-cyanato-κN)cobalt(II) monohydrate and bis-(pyridine-4-thio-amide-κN)bis-(thio-cyanato-κN)zinc(II).

Project description:Reaction of Co(NCS)2 and Zn(NCS)2 with 4-pyridine-thio-amide led to the formation of compounds with composition [Co(NCS)2(C6H6N2S)4]·H2O (1) and [Zn(NCS)2(C6H6N2S)2] (2), respectively. The asymmetric unit of compound 1, consists of one cobalt(II) cation, two thio-cyanate anions, four 4-pyridine-thio-amide ligands and one water mol-ecule whereas that of compound 2 comprises one zinc(II) cation that is located on a twofold rotation axis as well as one thio-cyanate anion and one 4-pyridine-thio-amide ligand in general positions. In the structure of compound 1, the cobalt(II) cations are octa-hedrally coordinated by two terminal N-bonding thio-cyanate anions and by the N atoms of four 4-pyridine-thio-amide ligands, resulting in discrete and slightly distorted octa-hedral complexes. These complexes are linked into a three-dimensional network via inter-molecular N-H⋯S hydrogen bonding between the amino H atoms and the thio-cyanate S atoms. From this arrangement, channels are formed in which the water mol-ecules are embedded and linked to the host structure by inter-molecular O-H⋯S and N-H⋯O hydrogen bonding. In the structure of compound 2, the zinc(II) cations are tetra-hedrally coordinated by two N-bonding thio-cyanate anions and the N atoms of two 4-pyridine-thio-amide ligands into discrete complexes. These complexes are likewise connected into a three-dimensional network by inter-molecular N-H⋯S hydrogen bonding between the amino H atoms and the thio-amide S atoms.

| S-EPMC5956324 | biostudies-literature

Bis(benzo-15-crown-5-κ5 O)barium tetra-kis-(iso-thio-cyanato-κN)cobaltate(II).

Project description:The title compound, [Ba(C14H20O5)2][Co(NCS)4], is formed by discrete anions and cations. The molecular packing is controlled by weak C-H⋯π inter-actions.

| S-EPMC9462265 | biostudies-literature

Tetra-kis(ethyl pyridine-4-carboxyl-ate-?N)bis-(thio-cyanato-?N)cobalt(II).

Project description:In the title complex, [Co(NCS)(2)(C(8)H(9)NO(2))(4)], the Co(II) atom is six-coordinated by four N atoms from four ethyl pyridine-4-carboxyl-ate ligands in the equatorial plane and two N atoms of thio-cyanate ligands in the axial positions, showing a slightly distorted octa-hedral geometry. The structure exhibits disorder in one of the ethyl chains, which was refined using a two-site model with 0.70?(6):0.30?(6) occupancy.

| S-EPMC3379116 | biostudies-literature

Tetra-kis(3-cyano-pyridine-κN)bis-(thio-cyanato-κN)cobalt(II) 1,4-dioxane disolvate.

Project description:In the crystal structure of the title compound, {[Co(NCS)(2)(C(6)H(4)N(2))(4)]·2C(4)H(8)O(2)}, the Co(II) cations are octa-hedrally coordinated by two terminal N-bonded thio-cyanate anions and four N-bonded 3-cyano-pyridine ligands. The asymmetric unit consists of one Co(II) cation, which is located on a special position with site symmetry 2/m, one thio-cyanate anion and one dioxane mol-ecule, located on a crystallographic mirror plane, as well as one 3-cyano-pyridine ligand in a general position. The crystal structure consists of discrete complexes of [Co(NCS)(2)(3-cyano-pyridine)(4)], as well as two non-coordinating 1,4-dioxane solvent mol-ecules which are disordered due to symmetry.

| S-EPMC3238779 | biostudies-literature

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

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