Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: The title Ni(II) complex, [Ni(C(7)H(4)BrO(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], is centrosymmetric. It contains two 2-bromo-benzoate (BB) ligands, two nicotinamide (NA) ligands and two water mol-ecules, all of them 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 30.81?(17)°, while the pyridine and benzene rings are oriented at a dihedral angle of 84.66?(6)°. In the crystal structure, O-H?O and N-H?O hydrogen bonds link the mol-ecules into a supra-molecular structure. A weak C-H?? inter-action is also found.

SUBMITTER: Hokelek T

PROVIDER: S-EPMC2969345 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diaqua-bis(2-bromo-benzoato-κO)bis-(nicotinamide-κN)nickel(II).

Hökelek Tuncer T Yılmaz Filiz F Tercan Barış B Ozbek F Elif FE Necefoğlu Hacali H

Acta crystallographica. Section E, Structure reports online 20090613 Pt 7

The title Ni(II) complex, [Ni(C(7)H(4)BrO(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], is centrosymmetric. It contains two 2-bromo-benzoate (BB) ligands, two nicotinamide (NA) ligands and two water mol-ecules, all of them 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 ...[more]

PMID: 21582699

Similar Datasets

Diaqua-bis(2-bromo-benzoato-?O)bis-(nicotinamide-?N)zinc(II).

Project description:The title Zn(II) complex, [Zn(C(7)H(4)BrO(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], is centrosymmetric with the Zn atom on an inversion center. The mol-ecule contains two 2-bromo-benzoate (BB) 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 Zn 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 31.14?(12)°, while the pyridine and benzene rings are oriented at a dihedral angle of 83.54?(5)°. In the crystal structure, O-H?O and N-H?O hydrogen bonds link the mol-ecules into infinite chains. A weak C-H?? inter-action is also present.

| S-EPMC2977639 | biostudies-literature

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.

| S-EPMC2984063 | biostudies-literature

Diaqua-bis(2-chloro-benzoato-κO)bis-(nicotinamide-κN)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. π-π 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⋯π inter-action.

| S-EPMC2968958 | biostudies-literature

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

Project description:The title Ni(II) complex, [Ni(C(8)H(8)NO(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], is centrosymmetric with the Ni atom on an inversion center. The mol-ecule contains two 4-methyl-amino-benzoate (MAB) 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 2.09?(14)°, while the pyridine and benzene rings are oriented at a dihedral angle of 66.15?(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.

| S-EPMC2977638 | biostudies-literature

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.

| S-EPMC3247555 | biostudies-literature

Diaqua-bis(5-bromo-2-hydroxy-benzoato)bis-(N-methyl-nicotinamide)zinc(II).

Project description:The title mononuclear complex mol-ecule, [Zn(C(7)H(4)BrO(3))(2)(C(7)H(8)N(2)O)(2)(H(2)O)(2)], has a crystallographically imposed centre of symmetry. The zinc(II) atom is coordinated by two N atoms from two N-methyl-nicotinamide ligands, two O atoms from two 5-bromo-salicylate anions and two aqua O atoms in a slightly distorted octa-hedral geometry. Intra-molecular O-H?O hydrogen-bonding inter-actions are present. In the crystal structure, mol-ecules are linked by inter-molecular O-H?O and N-H?O hydrogen bonds, forming a two-dimensional network perpendicular to [100].

| S-EPMC2983787 | biostudies-literature

Diaqua-bis-(4-formyl-benzoato-?O(1))bis-(nicotinamide-?N(1))nickel(II).

Project description:In the title complex, [Ni(C(8)H(5)O(3))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], the Ni(II) cation is located on an inversion center and is coordinated by two 4-formyl-benzoate (FB) anions, two nicotinamide (NA) ligands and two water mol-ecules. The four O atoms in the equatorial plane around the Ni(II) cation 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 23.67?(8)°, while the pyridine and benzene rings are oriented at an angle of 89.04?(4)°. The coordinating water mol-ecule links with the carboxyl-ate group via an O-H?O hydrogen bond. In the crystal, N-H?O, O-H?O and weak C-H?O hydrogen bonds link the mol-ecules into a three-dimensional supra-molecular network. ?-? contacts between benzene rings [centroid-centroid distance = 3.8414?(7)?Å] may further stabilize the structure. A weak C-H?? inter-action also occurs.

| S-EPMC3393204 | biostudies-literature

Diaqua-bis-(4-meth-oxy-benzoato-?O)bis-(nicotinamide-?N)nickel(II) dihydrate.

Project description:In the mononuclear title compound, [Ni(C(8)H(7)O(3))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)]·2H(2)O, the Ni(II) ion is located on a crystallographic inversion center. The asymmetric unit further contains one 4-meth-oxy-benzoate anion, one nicotinamide (NA) ligand and one coordinated and one uncoordinated water mol-ecule; all ligands are monodentate. The four O atoms in the equatorial plane around the Ni(II) ion form a slightly distorted square-planar arrangement, while the slightly distorted octa-hedral coordination is completed by the two pyridine N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxyl-ate group and the attached benzene ring is 7.2?(1)°, while the pyridine and benzene rings are oriented at a dihedral angle of 72.80?(4)°. An intra-molecular O-H?O hydrogen bond links the uncoordinated water mol-ecule to one of the carboxyl-ate groups. 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.

| S-EPMC3007542 | biostudies-literature

Diaqua-bis(2-bromo-benzoato-?O)bis-(N,N-diethyl-nicotinamide-?N)manganese(II).

Project description:The title Mn(II) complex, [Mn(C(7)H(4)BrO(2))(2)(C(10)H(14)N(2)O)(2)(H(2)O)(2)], is centrosymmetric. The mol-ecule contains two 2-bromo-benzoate (BB) and two diethyl-nicotinamide (DENA) ligands and two water mol-ecules, all ligands being monodentate. The four O atoms in the equatorial plane around the Mn atom form a slightly distorted square-planar arrangement, while the distorted octa-hedral coordination is completed by the two N atoms of the DENA ligands in the axial positions. The dihedral angle between the carboxyl group and the adjacent benzene ring is 79.95?(11)°, while the pyridine and benzene rings are oriented at a dihedral angle of 45.66?(6)°. In the crystal structure, inter-molecular O-H?O hydrogen bonds link the mol-ecules into infinite chains.

| S-EPMC2977587 | biostudies-literature

Diaqua-bis-(4-bromo-benzoato-?O)bis-(N,N-diethyl-nicotinamide-?N)manganese(II).

Project description:In the crystal structure of the title Mn(II) complex, [Mn(C(7)H(4)BrO(2))(2)(C(10)H(14)N(2)O)(2)(H(2)O)(2)], the Mn(II) cation is located on an inversion center and coordinated by two diethyl-nicotinamide (DENA) ligands, two 4-bromo-benzoate (PBB) anions and two water mol-ecules in a distorted octa-hedral geometry. The dihedral angle between the carboxyl-ate group and the adjacent benzene ring is 3.25?(14)°. In the mol-ecule, the pyridine ring and the benzene ring are oriented at a dihedral angle of 77.24?(5)°. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into a two-dimensional network. Weak inter-molecular C-H?O hydrogen bonds and ?-? inter-actions between the pyridine rings of neighbouring mol-ecules [centroid-centroid distance = 3.537?(1)?Å] further consolidate the crystal packing.

| S-EPMC3200634 | 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