Browse
Submit Data
Databases
API
Help
Login

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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. ?-? Contacts between the benzene and pyridine rings [centroid-centroid distance = 3.751?(1)?Å] may further stabilize the crystal structure.

SUBMITTER: Hokelek T

PROVIDER: S-EPMC2970033 | BioStudies | 2009-01-01

REPOSITORIES: biostudies

ACCESS DATA

Json Xml

Similar Datasets

Tetra-kis(?-4-methyl-benzoato-?O:O')bis-[(isonicotinamide-?N)copper(II)].

Project description:In the title centrosymmetric binuclear complex, [Cu(2)(C(8)H(7)O(2))(4)(C(6)H(6)N(2)O)(2)], the Cu atoms [Cu?Cu = 2.6375?(6)?Å] are bridged by four 4-methyl-benzoate (PMB) ligands. The four nearest O atoms around each Cu(II) ion form a distorted square-planar arrangement, and the distorted square-pyramidal coordination is completed by the pyridine N atom of the isonicotinamide (INA) ligand. Each Cu(II) ion is displaced by 0.2633?(1)?Å from the plane of the four O atoms, with an average Cu-O distance of 1.974?(2)?Å. The dihedral angles between carboxyl-ate groups and the adjacent benzene rings are 7.88?(19) and 9.68?(10)°, while the benzene rings are oriented at a dihedral angle of 85.90?(9)°. The pyridine ring is oriented at dihedral angles of 8.59?(7) and 83.89?(9)° with respect to the benzene rings. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. ?-? contacts between the benzene rings and between the pyridine and benzene rings, [centroid-centroid distances = 3.563?(2) and 3.484?(2)?Å, respectively] may further stabilize the crystal structure.

1000-01-01 | S-EPMC2983750 | BioStudies

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

Project description: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. ?-? Contacts between the benzene and pyridine rings [centroid-centroid distance = 3.758?(1)?Å] may further stabilize the crystal structure.

1000-01-01 | S-EPMC2969956 | BioStudies

trans-Tetra-aqua-bis-(isonicotinamide-?N)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 ?-? inter-actions between the benzene and pyridine rings, with centroid-centroid distances of 3.455?(2) and 3.621?(2)?Å, respectively.

1000-01-01 | S-EPMC3274920 | BioStudies

Diaqua-bis(2-chloro-benzoato-?O)bis-(nicotinamide-?N)nickel(II).

Project description:The title Ni(II) complex, [Ni(C(7)H(4)ClO(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], is centrosymmetric with the Ni atom located on an inversion centre. The mol-ecule contains two 2-chloro-benzoate (CB) and two nicotinamide (NA) ligands and two water mol-ecules, all ligands being monodentate. The four O atoms in the equatorial plane around the Ni 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 29.48?(16)°, while the pyridine and benzene rings are oriented at a dihedral angle of 83.16?(5)°. In the crystal structure, O-H?O and N-H?O hydrogen bonds link the mol-ecules into infinite chains. ?-? Contacts between the benzene and pyridine rings [centroid-centroid distance = 3.952?(1)?Å] may further stabilize the crystal structure. There is also a C-H?? inter-action.

1000-01-01 | S-EPMC2968958 | BioStudies

Diaqua-bis[4-(dimethyl-amino)benzoato](isonicotinamide)zinc(II).

Project description:The mol-ecule of the title Zn(II) complex, [Zn(C(9)H(10)NO(2))(2)(C(6)H(6)N(2)O)(H(2)O)(2)], contains two 4-(dimethyl-amino)benzoate (DMAB) ligands, one isonicotinamide (INA) ligand and two water mol-ecules; one of the DMAB ions acts as a bidentate ligand while the other and INA are monodentate ligands. The four O atoms in the equatorial plane around the Zn atom form a distorted square-planar arrangement, while the distorted octa-hedral coordination is completed by the N atom of the INA ligand and the O atom of the water mol-ecule in the axial positions. Intra-molecular C-H?O hydrogen bonding results in the formation of a six-membered ring adopting an envelope conformation. The dihedral angle between the carboxyl groups and the adjacent benzene rings are 4.87?(16) and 2.2?(2)°, while the two benzene rings are oriented at a dihedral angle of 65.13?(8)°. The dihedral angle between the benzene and pyridine rings are 11.47?(7) and 74.83?(8)°, respectively. In the crystal structure, inter-molecular O-H?O, O-H?N and N-H?O hydrogen bonds link the mol-ecules into a supra-molecular structure. ?-? contacts between the pyridine and benzene rings and between the benzene rings [centroid-centroid distances = 3.695?(1) and 3.841?(1)?Å, respectively] further stabilize the structure. Weak inter-molecular C-H?? inter-actions are also present.

1000-01-01 | S-EPMC2969605 | BioStudies

Diaqua-bis(4-methyl-benzoato-?O)bis-(nicotinamide-?N)nickel(II).

Project description:The title Ni(II) complex, [Ni(C(8)H(7)O(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], is centrosymmetric with the Ni atom located on an inversion center. The mol-ecule contains two 4-methyl-benzoate (PMB) and two nicotinamide (NA) ligands and two coordinated water mol-ecules, all ligands being monodentate. The four O atoms in the equatorial plane around the Ni 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-ate group and the adjacent benzene ring is 26.15?(10)°, while the pyridine and benzene rings are oriented at a dihedral angle of 87.81?(4)°. In the crystal structure, inter-molecular O-H?O and N-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. The ?-? contact between the benzene rings [centroid-centroid distance = 3.896?(1)?Å] may further stabilize the crystal structure. A weak C-H?? inter-action involving the pyridine ring also occurs.

1000-01-01 | S-EPMC2984063 | BioStudies

Tetra-aqua-bis(nicotinamide-?N)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. ?-? 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.

1000-01-01 | S-EPMC2970982 | BioStudies

Aqua-bis(isonicotinamide-?N)bis-(4-methyl-benzoato)-?O;?O,O'-cadmium(II) monohydrate.

Project description:In the crystal structure of the title compound, [Cd(C(8)H(7)O(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)]·H(2)O, the Cd(II) cation is coordinated by two 4-methyl-benzoate (PMB) anions, two isonicotinamide (INA) ligands and one water mol-ecule in a distorted octa-hedral CdN(2)O(4) geometry. One of PMB ions acts as a bidentate ligand while the other and the two INA are monodentate ligands. An O-H?O hydrogen bond links the uncoordinated water mol-ecule to the carboxyl groups of the complex. The dihedral angles between the carboxyl groups and the adjacent benzene rings are 10.28?(11) and 21.24?(9)°, while the two benzene rings and the two pyridine rings are oriented at dihedral angles of 6.90?(4) and 88.64?(4)°, respectively. In the crystal structure, O-H?O and N-H?O hydrogen bonds link the mol-ecules into a supra-molecular structure. A ?-? contact between the benzene rings [centroid-centroid distance = 3.911?(1)?Å] may further stabilize the crystal structure. Weak C-H?? inter-actions involving the pyridine rings also occur in the crystal structure.

1000-01-01 | S-EPMC2984084 | BioStudies

trans-Diaqua-bis-(4-fluoro-benzoato-?O)bis-(nicotinamide-?N)nickel(II).

Project description:In the mononuclear Ni(II) title complex, [Ni(C(7)H(4)FO(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], the Ni(II) atom, located on an inversion center, is coordinated by two nicotinamide and two 4-fluoro-benzoate ligands and two water mol-ecules in a distorted N(2)O(4) octa-hedral geometry. The dihedral angle between the carboxyl-ate group and the adjacent benzene ring is 8.95?(8)°, while the pyridine ring and the benzene ring are oriented at a dihedral angle of 75.01?(7)°. The water mol-ecule links the adjacent carboxyl-ate O atom via an intra-molecular O-H?O hydrogen bond. In the crystal, O-H?O, N-H?O, C-H?O and C-H?F hydrogen bonds link the mol-ecules into a three-dimensional network. ?-? stacking between parallel pyridine rings [centroid-centroid distance = 3.7287?(11)?Å] is also observed.

1000-01-01 | S-EPMC3247555 | BioStudies

4-Cyano-1-(4-nitro-benz-yl)pyridinium bis-(2-thioxo-1,3-dithiole-4,5-dithiol-ato-?S,S)nickelate(III).

Project description:In the title salt, (C(13)H(10)N(3)O(2))[Ni(C(3)S(5))(2)], the Ni(III) cation is S,S'-chelated by two 2-thioxo-1,3-dithiole-4,5-dithiol-ate anions in a distorted square-planar geometry. The complex anion is approximately planar with a maximum deviation of 0.097?(1)?Å. In the 1-(4-nitro-benz-yl)-4-cyano-pyridinium cation, the pyridine ring is twisted at a dihedral angle of 73.84?(16)° with respect to the benzene ring. ?-? stacking is observed between nearly parallel [dihedral angle = 4.71?(7)°] dithiole and benzene rings, the centroid-centroid distance being 3.791?(2)?Å.

1000-01-01 | S-EPMC2983398 | BioStudies

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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