Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tetra-aqua-bis(isonicotinamide-κN)cobalt(II) bis-(4-formyl-benzoate) dihydrate.

ABSTRACT: The asymmetric unit of the crystal structure of the title complex, [Co(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(8)H(5)O(3))(2)·2H(2)O, contains one-half of the complex cation with the Co(II) ion located on an inversion center, a 4-formyl-benzoate (FB) counter-anion and an uncoordinated water mol-ecule. The four O atoms in the equatorial plane around the Co(II) ion form a slightly distorted square-planar arrangement with an average Co-O bond length of 2.086 Å; the slightly distorted octa-hedral coordination is completed by the two N atoms of the isonicotinamide (INA) ligands at a slightly longer distance [2.1603 (14) Å] in the axial positions. The dihedral angle between the carboxyl-ate group and the attached benzene ring is 5.93 (13)°, while the pyridine and benzene rings are oriented at a dihedral angle of 3.09 (6)°. In the crystal structure, O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network. π-π Contacts between the benzene and pyridine rings [centroid-centroid distance = 3.758 (1) Å] may further stabilize the crystal structure.

SUBMITTER: Hokelek T

PROVIDER: S-EPMC2969956 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Tetra-aqua-bis(isonicotinamide-κN)nickel(II) bis-(4-formyl-benzoate) dihydrate.

Project description:The asymmetric unit of the title complex, [Ni(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(8)H(5)O(3))(2)·2H(2)O, contains one-half of the complex cation with the Ni(II) atom located on an inversion center, a 4-formyl-benzoate (FB) counter-anion and an uncoordinated water mol-ecule. The four O atoms in the equatorial plane around the Ni atom form a slightly distorted square-planar arrangement and the slightly distorted octa-hedral coordination is completed by the two N atoms of the isonicotinamide (INA) ligands at a sligthly longer distance in the axial positions. The dihedral angle between the carboxyl-ate group and the attached benzene ring is 8.14 (11)°, while the pyridine and benzene rings are oriented at a dihedral angle of 3.46 (6)°. In the crystal structure, O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network. π-π Contacts between the benzene and pyridine rings [centroid-centroid distance = 3.751 (1) Å] may further stabilize the crystal structure.

| S-EPMC2970033 | biostudies-literature

trans-Tetra-aqua-bis-(isonicotinamide-κN)nickel(II) bis-(3-hy-droxy-benzoate) tetra-hydrate.

Project description:The asymmetric unit of the title compound, [Ni(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(7)H(5)O(3))(2)·4H(2)O, contains one-half of the complex cation with the Ni(II) ion located on an inversion center, a 3-hy-droxy-benzoate counter-anion and two uncoordinated water mol-ecules. Four water O atoms in the equatorial plane around the Ni(II) ion [Ni-O = 2.052 (2) and 2.079 (2) Å] form a slightly distorted square-planar arrangement, which is completed up to a distorted octa-hedron by the two N atoms [Ni-N = 2.075 (3) Å] from two isonicotinamide ligands. In the anion, the carboxyl-ate group is twisted from the attached benzene ring by 8.8 (3)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O-H⋯O and N-H⋯O hydrogen bonds, consolidates the crystal packing, which also exhibits π-π inter-actions between the benzene and pyridine rings, with centroid-centroid distances of 3.455 (2) and 3.621 (2) Å, respectively.

| S-EPMC3274920 | biostudies-literature

trans-Tetra-aqua-bis-(isonicotinamide-?N)cobalt(II) bis-(3-hy-droxy-benzoate) tetra-hydrate.

Project description:The asymmetric unit of the title compound, [Co(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(7)H(5)O(3))(2)·4H(2)O, contains one-half of the complex cation with the Co(II) ion located on an inversion center, a 3-hy-droxy-benzoate counter-anion and two uncoordinated water mol-ecules. Four water O atoms in the equatorial plane around the Co(II) ion [Co-O = 2.0593?(16) and 2.1118?(16)?Å] form a slightly distorted square-planar arrangement, and the distorted octahedral geometry is completed by the two N atoms [Co-N = 2.1306?(18)?Å] from two isonicotinamide ligands. In the anion, the carboxyl-ate group is twisted from the attached benzene ring at 8.84?(17)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O-H?O and N-H?O hydrogen bonds, consolidates the crystal packing, which exhibits ?-? inter-actions between the benzene and pyridine rings, with centroid-centroid distances of 3.458?(1) and 3.606?(1)?Å, respectively.

| S-EPMC3297218 | biostudies-literature

trans-Tetra-aqua-bis-(isonicotinamide-κN (1))zinc bis-(3-hy-droxy-benzoate) tetra-hydrate.

Project description:The asymmetric unit of the title compound, [Zn(C6H6N2O)2(H2O)4](C7H5O3)2·4H2O, contains half of the complex cation with the Zn(II) ion located on an inversion center, a 3-hy-droxy-benzoate counter-anion and two uncoordinating water mol-ecules. Four water O atoms in the equatorial plane around the Zn(II) ion [Zn-O = 2.089 (2) and 2.128 (2) Å] form a slightly distorted square-planar arrangement and the distorted octa-hedral geometry is completed by the two N atoms [Zn-N = 2.117 (2) Å] from two isonicotinamide ligands. In the anion, the carboxyl-ate group is twisted from the attached benzene ring at 9.0 (2)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O-H⋯O and N-H⋯O and weak C-H⋯O hydrogen bonds, consolidates the crystal packing, which exhibits π-π stacking between the benzene and pyridine rings, with centroid-centroid distances of 3.458 (2) and 3.609 (2) Å. One of the two H atoms of each uncoordinating water mol-ecule is disordered over two orientations with an occupancy ratio of 0.60:0.40.

| S-EPMC3629480 | biostudies-literature

Tetra-aqua-bis(3,5-di-4-pyridyl-1,2,4-triazolato-κN)cobalt(II) dihydrate.

Project description:The Co(II) atom in the title compound, [Co(C(12)H(8)N(5))(2)(H(2)O)(4)]·2H(2)O, lies on a center of inversion and is bonded to two N-heterocycles and to four water mol-ecules in a slightly distorted octahedral coordination. The coordinated and lattice water mol-ecules inter-act with the N-heterocycles through O-H⋯N hydrogen bonds, generating a three-dimensional supra-molecular architecture.

| S-EPMC2977553 | biostudies-literature

Tetra-aqua-bis(orotato-?O)cobalt(II) dihydrate.

Project description:In the title Co(II) complex, [Co(C(5)H(3)N(2)O(4))(2)(H(2)O)(4)]·2H(2)O, the Co(II) ion is located on an inversion center and is coordinated by two orotate (2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate) anions and four water mol-ecules in a slightly distorted octa-hedral geometry. The dihedral angle between the carboxyl-ate group and the attached orotate ring is 1.2?(3)°. In the crystal structure, inter-molecular O-H?O, N-H?O and C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. ?-? contacts between the orotate rings [centroid-centroid distances = 3.439?(2) and 3.438?(2)?Å] further stabilize the structure.

| S-EPMC2979368 | biostudies-literature

Tetra-aqua-bis(4-formyl-benzoato-?O)cobalt(II) tetra-hydrate.

Project description:The Co(II) atom in the title compound, [Co(C(8)H(5)O(3))(2)(H(2)O)(4)]·4H(2)O, which exists in an all-trans octa-hedral coordination geometry, lies on a center of inversion. The coordinated and uncoordinated water mol-ecules engage in extensive hydrogen-bonding inter-actions, forming a three-dimensional hydrogen-bonded network.

| S-EPMC2960768 | biostudies-literature

Tetra-aqua-bis(nicotinamide-κN)nickel(II) bis-(2-fluoro-benzoate).

Project description:The asymmetric unit of the title complex, [Ni(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(7)H(4)FO(2))(2), contains one-half of the complex cation with the Ni(II) atom located on an inversion center, and a 2-fluoro-benzoate (FB) counter-anion. The four O atoms in the equatorial plane around the Ni atom form a slightly distorted square-planar arrangement with an average Ni-O bond length of 2.079 Å, and the slightly distorted octa-hedral coordination is completed by the two N atoms of the nicotinamide (NA) ligands in the axial positions. The dihedral angle between the carboxyl group and the attached benzene ring is 28.28 (11)°, while the pyridine and benzene rings are oriented at a dihedral angle of 8.31 (4)°. In the crystal structure, O-H⋯O, N-H⋯O, C-H⋯O, and C-H⋯F hydrogen bonds link the mol-ecules into a three-dimensional network. π-π Contacts between the pyridine and benzene rings [centroid-centroid distance = 3.626 (1) Å] may further stabilize the crystal structure. The 2-fluoro-benzoate anion is disordered over two orientations, with an occupancy ratio of 0.85:0.15.

| S-EPMC2970982 | biostudies-literature

Tetra-aqua-bis(nicotinamide-?N)cobalt(II) bis-(2-fluoro-benzoate).

Project description:The title complex, [Co(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(7)H(4)FO(2))(2), contains one Co(II) atom (site symmetry ), two monodentate nicotin-amide (NA) ligands, four coordinated water mol-ecules and two 2-fluoro-benzoate (FB) anions. The four O atoms in the equatorial plane around the Co atom form a slightly distorted square-planar arrangement, while the slightly distorted octa-hedral coordination is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxyl group and the adjacent benzene ring is 29.8?(3)°, while the pyridine and benzene rings are oriented at a dihedral angle of 7.97?(12)°. In the crystal structure, mol-ecules are linked by O-H?O, N-H?O and N-H?F hydrogen bonds, forming an infinite three-dimensional network. ?-? Contacts between the pyridine and benzene rings [centroid-centroid distance = 3.673?(3)?Å] may further stabilize the crystal structure.

| S-EPMC2968619 | biostudies-literature

Tetra-aqua-bis-(piperazin-1-ium)cobalt(II) bis-(sulfate) dihydrate.

Project description:In the centrosymmetric title compound, [Co(C4H11N2)2(H2O)4](SO4)2·2H2O, the Co(II) atom is coordinated in a distorted octa-hedral geometry by four water O atoms and two piperazinium N atoms. These four water O atoms define an equatorial plane with a maximum deviation of 0.0384 (1) Å while the two piperazinium N atoms complete the octa-hedron in the axial positions. Neighboring complex mol-ecules and sulfate anions are connected through an extensive network of N-H⋯O and O-H⋯O hydrogen bonds, which link the different chemical species into layers in the ab plane. Additional Owater-H⋯O hydrogen bonds involving the non-coordinating water mol-ecules and C-H⋯O inter-actions connect these layers into a three-dimensional supra-molecular structure.

| S-EPMC3884988 | 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