Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Fac-[1,2-Bis(pyridin-4-yl)ethane-?N]tricarbon-yl(1,10-phenanthroline-?(2) N,N')rhenium(I) hexa-fluorido-phosphate aceto-nitrile monosolvate.

ABSTRACT: The asymmetric unit of the title compound, [Re(C12H8N2)(C12H12N2)(CO)3]PF6.·CH3CN, contains one cation, one hexa-fluorido-phosphate anion and one aceto-nitrile solvent mol-ecule. The Re(I) ion is coordinated by two N atoms from the 1,10-phenanthroline ligand and one N atom from the 1,2-bis-(pyridin-4-yl)ethane ligand [mean Re-N = 2.191?(15)?Å] and by three carbonyl ligands [mean Re-C = 1.926?(3)?Å] in a distorted octa-hedral geometry. The electrostatic forces and weak C-H?F(O) hydrogen bonds pack cations and anions into the crystal with voids of 82?Å(3), which are filled by solvent mol-ecules. The crystal packing exhibits short inter-molecular O?O distance of 2.795?(5)?Å between two cations related by inversion.

SUBMITTER: Guilardi S

PROVIDER: S-EPMC4120603 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

fac-[1,2-Bis(pyridin-4-yl)ethane-κN]tricarbon-yl(1,10-phenanthroline-κ(2) N,N')rhenium(I) hexa-fluorido-phosphate aceto-nitrile monosolvate.

Guilardi Silvana S Patrocinio Antonio Otavio Toledo AO de Sousa Sinval Fernandes SF Ellena Javier J

Acta crystallographica. Section E, Structure reports online 20140625 Pt 7

The asymmetric unit of the title compound, [Re(C12H8N2)(C12H12N2)(CO)3]PF6.·CH3CN, contains one cation, one hexa-fluorido-phosphate anion and one aceto-nitrile solvent mol-ecule. The Re(I) ion is coordinated by two N atoms from the 1,10-phenanthroline ligand and one N atom from the 1,2-bis-(pyridin-4-yl)ethane ligand [mean Re-N = 2.191 (15) Å] and by three carbonyl ligands [mean Re-C = 1.926 (3) Å] in a distorted octa-hedral geometry. The electrostatic forces and weak C-H⋯F(O) hydrogen bonds pac ...[more]

PMID: 25161535

Similar Datasets

fac-Aceto-nitrile-tricarbon-yl(di-methyl-carbamodi-thio-ato-?2S,S')rhenium(I): crystal structure and Hirshfeld surface analysis.

Project description:The title compound, [Re(C3H6NS2)(C2H3N)(CO)3], features an octa-hedrally coordinated ReI atom within a C3NS2 donor set defined by three carbonyl ligands in a facial arrangement, an aceto-nitrile N atom and two S atoms derived from a symmetrically coordinating di-thio-carbamate ligand. In the crystal, di-thio-carbamate-methyl-H?O(carbon-yl) inter-actions lead to supra-molecular chains along [36-1]; both di-thio-carbamate S atoms participate in intra-molecular methyl-H?S inter-actions. Further but weaker aceto-nitrile-C-H?O(carbonyl) inter-actions assemble mol-ecules in the ab plane. The nature of the supra-molecular assembly was also probed by a Hirshfeld surface analysis. Despite their weak nature, the C-H?O contacts are predominant on the Hirshfeld surface and, indeed, on those of related [Re(CO)3(C3H6NS2)L] structures.

| S-EPMC5290568 | biostudies-literature

fac-Tricarbon-yl(pyridine-?N)(1,1,1-trifluoro-acetyl-acetonato-?O,O')rhenium(I).

Project description:In the title compound, [Re(C(5)H(4)F(3)O(2))(C(5)H(5)N)(CO)(3)], the Re(I) atom is six-coordinated owing to bonding by three carbonyl ligands arranged in a fac configuration, two O atoms from the bidentate 1,1,1-trifluoro-acetyl-acetonate ligand and an N atom from a pyridine ligand. In the crystal, the mol-ecules pack in layers, diagonally, in a head-to-tail fashion across the ab plane. These layers are stabilsed by inter-molecular C-H?O and C-H?F hydrogen bonds.

| S-EPMC3247548 | biostudies-literature

Octa-?3-selenido-penta-kis-(tri-ethyl-phos-phane-?P)(tri-methyl-aceto-nitrile-?N)-octa-hedro-hexa-rhenium(III) bis-(hexa-fluorido-anti-monate) tri-methyl-aceto-nitrile monosolvate.

Project description:The crystal structure of the title compound, [Re6Se8{NCC(CH3)3}(Et3P)5](SbF6)2·NCC(CH3)3, contains a face-capped octa-hedral [Re6(?3-Se)8](2+) cluster core. The pseudo-centrosymmetric [Re6Se8](2+) cluster core is bonded through the Re atoms to five tri-ethyl-phosphane ligands and one tri-methyl-aceto-nitrile ligand. No significant interactions are observed between the cationic cluster, the SbF6 (-) anions and the trimethylacetonitrile solvent molecule.

| S-EPMC4120548 | biostudies-literature

Crystal structure of bromido-fac-tricarbon-yl[5-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazole-?(2) N,N']rhenium(I).

Project description:In the title compound, [ReBr(C13H10N4)(CO)3], the Re(I) atom has a distorted octa-hedral coordination environment. Two N atoms of the 5-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazole ligand and two of the three carbonyl groups occupy the equatorial plane of the complex, with the third carbonyl ligand and the bromide ligand in the axial positions. The three carbonyl ligands are arranged in a fac configuration around the Re(I) atom. Mutual N-H?Br hydrogen bonds arrange mol-ecules into centrosymmetric dimers. Additional stabilization within the crystal structure is provided by C-H?O and C-H?Br hydrogen bonds, as well as by slipped ?-? stacking inter-actions [centroid-to-centroid distance = 3.785?(5)?Å], defining a three-dimensional network.

| S-EPMC4257395 | biostudies-literature

Crystal structure of tricarbon-yltris(pyri-dine-κN)rhenium(I) tetra-fluorido-borate.

Project description:In the title compound, [Re(C6H5N)3(CO)3]BF4, the Re(I) ion is six-coordinated by three pyridine N atoms and three carbonyl C atoms. In each case, the carbonyl C atom lies trans to a pyridine N atom. In the crystal, the ions are linked via C-H⋯F hydrogen bonds and C-H⋯π inter-actions, forming a three-dimensional framework. The F atoms of the BF4 anion are disordered over two positions and gave a final refined occupancy ratio of 0.705 (11):0.295 (11).

| S-EPMC4420038 | biostudies-literature

Crystal structure of fac-tricarbon-yl(quinoline-2-carboxyl-ato-κ(2) N,O)(tri-phenyl-arsane-κAs)rhenium(I).

Project description:In the title compound, [Re(C10H6NO2)(CO)3{As(C6H5)3}], the coordination environment of Re(I) is that of a distorted octa-hedron. Three coordination sites are occupied by three carbonyl groups in a facial arrangement and the remaining three sites by tri-phenyl-arsane and deprotonated quinaldic acid in As-mono- and N,O-bidentate fashions, respectively. In the crystal, the complexes are linked through weak C-H⋯O hydrogen bonds, forming a three-dimensional network. It worth noting that, as far as we know, this complex is the first Re(I) tri-phenyl-arsane tricarbonyl compound to be reported.

| S-EPMC4770954 | biostudies-literature

Crystal structure of fac-tricarbon-yl(cyclo-hexyl isocyanide-κC)(quinoline-2-carboxyl-ato-κ(2) N,O)rhenium(I).

Project description:In the title compound, [Re(C10H6NO2)(C7H11N)(CO)3], the Re(I) atom is coordinated by three carbonyl ligands in a facial arrangement and by the N, O and C atoms from a chelating quinaldate anion and a monodentate isocyanide ligand, respectively. The resultant C4NO coordination sphere is distorted octa-hedral. A lengthening of the axial Re-CO bond trans to the isocyanide ligand is indicative of the trans effect. Individual complexes are stacked into rods parallel to [001] through displaced π-π inter-actions. Weak C-H⋯O hydrogen-bonding inter-actions between the rods lead to the formation of layers parallel to (010). These layers are stacked along [010] by C-H⋯H-C van der Waals contacts.

| S-EPMC4778812 | biostudies-literature

Aqua-tricarbon-yl(3,5,7-tribromo-tropolonato)rhenium(I) methanol solvate.

Project description:The title complex, [Re(C(7)H(2)Br(3)O(2))(CO)(3)(H(2)O)]·CH(3)OH, crystallized as a neutral Re(I) compound and one methanol solvent mol-ecule in the asymmetric unit. The metal centre is coordinated facially by three carbonyl groups. The bidentate tribromo-tropolanate ligand and a water mol-ecule complete the distorted octahedral coordination around the central metal. Inter-molecular Br⋯O [3.226 (5) Å] and Br⋯Br [3.590 (2) Å] contacts are observed between adjacent mol-ecules. These contacts, together with an array of O-H⋯O, O-H⋯Br and C-H⋯O hydrogen bonds, complete a three-dimensional polymeric network formed between the methanol solvent and the complex.

| S-EPMC2960052 | biostudies-literature

(2,2'-Bi-pyridine)-chlorido-[diethyl (2,2':6',2''-terpyridin-4-yl)phospho-nate]ruthenium(II) hexa-fluorido-phosphate aceto-nitrile/water solvate.

Project description:The cationic complex in the title compound, [RuCl(C10H8N2)(C19H20N3O3P)]PF6·0.83CH3CN·0.17H2O, is a water-oxidation precatalyst functionalized for TiO2 attachment via terpyridine phospho-nate. The The Ru(II) atom in the complex has a distorted octa-hedral geometry due to the restricted bite angle [159.50?(18)°] of the terpyridyl ligand. The dihedral angle between the least-squares planes of the terpyridyl and bipyridyl moieties is 86.04?(14)°. The mean Ru-N bond length for bi-pyridine is 2.064?(5)?Å, with the bond opposite to Ru-Cl being 0.068?Å shorter. For the substituted terpyridine, the mean Ru-N distance involving the outer N atoms trans to each other is 2.057?(6)?Å, whereas the bond length involving the central N atom is 1.944?(5)?Å. The Ru-Cl distance is 2.4073?(15)?Å. The P atom of the phospho-nate group lies in the same plane as its adjacent pyridyl ring, with the ordinary character of the bond between P and Ctpy [1.801?(6)?Å] allowing for free rotation of the terpyridine substituent around the P-Ctpy axis. The aceto-nitrile solvent mol-ecule was refined to be disordered with two water mol-ecules; occupancies for the acetontrile and water mol-ecules were 0.831?(9) and 0.169?(9), respectively. Also disordered was the PF6 (-) counter-ion (over three positions) and one of the eth-oxy substituents (with two positions). The crystal structure shows significant intra- and inter-molecular H?X contacts, especially some involving the Cl(-) ligand.

| S-EPMC3884400 | biostudies-literature

2,9-Bis(trichloro-meth-yl)-1,10-phenanthroline.

Project description:The asymmetric unit of the title compound, C(14)H(6)Cl(6)N(2), contains two crystallographically independent mol-ecules, each of which is slightly twisted from planarity. The dihedral angles between the central ring and the two outer rings are 3.81?(7) and 4.30?(7)° in one mol-ecule, and 4.13?(8) and 4.10?(7)° in the other. In the crystal structure, mol-ecules are inter-linked by C-Cl?Cl inter-actions into sheets parallel to the ac plane. These sheets are stacked along the b axis in such a way that the mol-ecules are anti-parallel; they are further connected into a supra-molecular network. There are no classical hydrogen bonds. C?Cl [3.637?(2)?Å], Cl?Cl [3.5639?(5)-3.6807?(8)?Å] and Cl?N [3.3802?(15)-3.4093?(15)?Å] short contacts and ?-? inter-actions, with centroid-centroid distances in the range 3.5868?(9)-3.7844?(9)?Å, are observed.

| S-EPMC2979670 | 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