Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diaqua-bis(4-bromo-benzoato-?O,O')zinc(II).

ABSTRACT: The monomeric title Zn(II) complex, [Zn(C(7)H(4)BrO(2))(2)(H(2)O)(2)], contains two 4-bromo-benzoate (BB) ligands and two coordinated water mol-ecules around a Zn(II) atom on a twofold rotation axis. The BB ions act as bidentate ligands, with two very dissimilar coordination distances. The sixfold coordination around the Zn(II) may be described as highly distorted octa-hedral, with the two aqua ligands arranged cis. Hydrogen bonding involving the carboxyl-ate O atoms has an effect on the delocalization in the carboxyl-ate groups. In the crystal structure, inter-molecular O-H?O hydrogen bonds link the mol-ecules into chains parallel to the c axis and stacked along the b axis.

SUBMITTER: Hokelek T

PROVIDER: S-EPMC2960796 | biostudies-literature | 2008 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diaqua-bis(4-bromo-benzoato-κO,O')zinc(II).

Hökelek Tuncer T Caylak Nagihan N Necefoğlu Hacali H

Acta crystallographica. Section E, Structure reports online 20080206 Pt 3

The monomeric title Zn(II) complex, [Zn(C(7)H(4)BrO(2))(2)(H(2)O)(2)], contains two 4-bromo-benzoate (BB) ligands and two coordinated water mol-ecules around a Zn(II) atom on a twofold rotation axis. The BB ions act as bidentate ligands, with two very dissimilar coordination distances. The sixfold coordination around the Zn(II) may be described as highly distorted octa-hedral, with the two aqua ligands arranged cis. Hydrogen bonding involving the carboxyl-ate O atoms has an effect on the delocal ...[more]

PMID: 21201853

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(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-methyl-benzoato-κO)zinc(II).

Project description:The Zn atom in the title mononuclear complex, [Zn(C(8)H(7)O(2))(2)(H(2)O)(2)], lies on a special position of site symmetry 2. The carboxyl-ate group binds in a monodentate manner so that the geometry is best described as tetra-hedral. Adjacent mol-ecules are linked by O-H⋯O hydrogen bonds into a three-dimensional network.

| S-EPMC2914921 | biostudies-literature

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

Project description: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.

| S-EPMC2969345 | biostudies-literature

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.

| S-EPMC2969605 | biostudies-literature

Diaqua-bis(5-fluoro-2-hydroxy-benzoato-?O)zinc(II).

Project description:The title compound, [Zn(C(7)H(4)FO(3))(2)(H(2)O)(2)], is a monomeric Zn(II) complex. The Zn(II) atom, which lies on a twofold rotation axis, is situated in a distorted tetra-hedral environment composed of two monodentate carboxlyate O atoms and two water O atoms. O-H?O hydrogen bonds link these units, forming sheets that are stacked along the c axis.

| S-EPMC2968431 | biostudies-literature

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

Project description:In the centrosymmetric title complex, [Zn(C(7)H(4)BrO(2))(2)(C(10)H(14)N(2)O)(2)(H(2)O)(2)], the Zn(II) atom is located on an inversion center. The asymmetric unit contains one 2-bromo-benzoate (BB), one diethyl-nicotinamide (DENA) ligand and one coordinating water molecule. 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 DENA ligands in the axial positions. The dihedral angle between the carboxyl group and the adjacent benzene ring is 85.51?(12)°, while the pyridine and benzene rings are oriented at a dihedral angle of 44.07?(6)°. In the crystal structure, O-H?O hydrogen bonds link the mol-ecules into infinite chains.

| S-EPMC2977549 | biostudies-other

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

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

Project description:The title Cu(II) complex, [Cu(C(7)H(4)BrO(2))(2)(C(10)H(14)N(2)O)(2)(H(2)O)(2)], contains two 4-bromo-benzoate (PBB), two diethyl-nicotinamide (DENA) monodentate ligands and two water mol-ecules. The four O atoms in the equatorial plane around the Cu(II) ion form a slightly distorted square-planar arrangement, while the slightly distorted octa-hedral coordination is completed by two N atoms of the DENA ligands in the axial positions. Intra-molecular O-H?O hydrogen bonds link the water mol-ecules to the carboxyl-ate groups. The dihedral angles between the carboxyl-ate groups and the adjacent benzene rings are 3.1?(3) and 3.74?(17)°, while the pyridine rings and the benzene rings are oriented at dihedral angles of 6.81?(10) and 3.38?(12)°. In the crystal, inter-molecular O-H?O hydrogen bonds link the mol-ecules into double chains along the b axis. C-H?O inter-actions are also observed. ?-? contacts between pyridine rings [centroid-centroid distance = 3.485?(2)?Å] may further stabilize the crystal structure.

| S-EPMC3200662 | 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