Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diaqua-bis-(1H-imidazole-?N(3))bis-(4-nitro-benzoato-?O(1))cadmium.

ABSTRACT: In the centrosymmetric title compound, [Cd(C(7)H(4)NO(4))(2)(C(3)H(4)N(2))(2)(H(2)O)(2)], the Cd(II) atom, located on an inversion center, is coordinated by two N atoms and four O atoms in an octa-hedral geometry. The inter-nal cohesion of the mol-ecule is enhanced by an intra-molecular O-H?O hydrogen bond. Inter-molecular O-H?O and C-H?O hydrogen bonds and ?-? contacts [centroid-centroid distance = 3.6549?(2)?Å] define two-dimensional networks parallel to (001), which are further connected by weaker C-H?O inter-actions into a weakly connected three-dimensional supra-molecular framework.

SUBMITTER: Mao YL

PROVIDER: S-EPMC3435578 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diaqua-bis-(1H-imidazole-κN(3))bis-(4-nitro-benzoato-κO(1))cadmium.

Mao Yan-Li YL Yu Xiao-Ke XK Lin Jian-Li JL

Acta crystallographica. Section E, Structure reports online 20120804 Pt 9

In the centrosymmetric title compound, [Cd(C(7)H(4)NO(4))(2)(C(3)H(4)N(2))(2)(H(2)O)(2)], the Cd(II) atom, located on an inversion center, is coordinated by two N atoms and four O atoms in an octa-hedral geometry. The inter-nal cohesion of the mol-ecule is enhanced by an intra-molecular O-H⋯O hydrogen bond. Inter-molecular O-H⋯O and C-H⋯O hydrogen bonds and π-π contacts [centroid-centroid distance = 3.6549 (2) Å] define two-dimensional networks parallel to (001), which are further connected by w ...[more]

PMID: 22969451

Similar Datasets

Aqua-bis(1H-imidazole-κN)bis-(4-methyl-benzoato-κO,O')cadmium(II).

Project description:In the title compound, [Cd(C(8)H(7)O(2))(2)(C(3)H(4)N(2))(2)(H(2)O)], the Cd(II) atom is coordinated by four carboxyl-ate O atoms from two bidentate chelating 4-methyl-benzoate ligands, two N atoms from two imidazole ligands and one water mol-ecule in a distorted penta-gonal bipyramidal geometry. Inter-molecular O-H⋯O hydrogen bonds between the coordinated water mol-ecule and the carboxyl-ate O atoms of 4-methyl-benzoate lead to an infinite chain. These chains are further self-assembled into a two-dimensional layer through N-H⋯O hydrogen bonds between the imidazole ligands and carboxyl-ate groups. One of the imidazole ligands is disordered over two positions with site-occupancy factors of 0.737 (4) and 0.263 (4).

| S-EPMC2961263 | biostudies-literature

Aquabis(benzoato-κO)bis-(1H-imidazole-κN)copper(II) monohydrate.

Project description:In the title compound, [Cu(C(7)H(5)O(2))(2)(C(3)H(4)N(2))(2)(H(2)O)]·H(2)O, the Cu(II) atom is in a distorted square-pyramidal environment. The mol-ecules are assembled into double chains extending along [010] by N-H⋯O hydrogen bonds. These double chains are linked by O-H⋯O hydrogen bonds, forming layers parallel to (02); the layers are linked into a three-dimensional network by van der Waals inter-actions.

| S-EPMC2968978 | biostudies-literature

Aqua-bis(1H-imidazole-κN)bis-(4-methyl-benzoato)-κO;κO,O'-nickel(II).

Project description:In the mononuclear title compound, [Ni(C(8)H(7)O(2))(2)(C(3)H(4)N(2))(2)(H(2)O)], the Ni(II) atom is coordinated by three carboxylate O atoms (from a bidentate 4-methyl-benzoate ligand and a monodentate 4-methyl-benzoate ligand), two N atoms (from two imidazole ligands) and a water mol-ecule in an octa-hedral geometry. Inter-molecular O-H⋯O hydrogen-bonding inter-actions lead to infinite chains, which are further self-assembled into a supra-molecular network through inter-molecular N-H⋯O hydrogen-bonding inter-actions and π-π stacking [centroid-centroid distance = 3.717 (2) Å].

| S-EPMC2961080 | biostudies-literature

trans,trans,trans-Diaqua-bis(nicotin-amide-κN)bis-(2-nitro-benzoato-κO)copper(II).

Project description:The water-coordinated metal atom in the title compound, [Cu(C(7)H(4)NO(4))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], lies on a center of inversion in an all-trans octa-hedral environment with slight distortions. The mol-ecule inter-acts with adjacent mol-ecules through O-H⋯O and N-H⋯O hydrogen bonds, forming a layered network parallel to (010).

| S-EPMC2969059 | biostudies-literature

Bis(1H-imidazole-κN)bis-(1-naph-tha-lene-acetato-κO,O')cadmium(II).

Project description:In the mononuclear title compound, [Cd(C(12)H(9)O(2))(2)(C(3)H(4)N(2))(2)], the Cd(II) centre has a distorted octa-hedral coordination geometry defined by four O atoms from two naphthalene-acetate ligands and two N atoms from two imidazole ligands. The mol-ecules are linked by N-H⋯O hydrogen bonds, forming a layer network.

| S-EPMC2961099 | 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(2-bromo-benzoato-κO)bis-(nicotinamide-κN)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⋯π inter-action is also present.

| S-EPMC2977639 | biostudies-literature

Diaqua-bis(4-methyl-benzoato-κO,O')cadmium(II).

Project description:In the title mononuclear complex, [Cd(C(8)H(7)O(2))(2)(H(2)O)(2)], the Cd(II) atom possesses crystallographically imposed C(2) site symmetry, and is coordinated by four O atoms from two 4-methyl-benzoate ligands and two water mol-ecules, displaying a distorted octa-hedral geometry. The molecules are assembled via inter-molecular O-H⋯O hydrogen-bond inter-actions into a supra-molecular architecture.

| S-EPMC2915110 | biostudies-literature

Bis(μ-3-hydroxy-benzoato)-κO:O;κO:O-bis-[bis-(1H-benzimidazole-κN)(3-hydroxy-benzoato-κO)nickel(II)] bis-(1H-benzimidazole-κN)bis-(3-hy-droxy-benzoato-κO)nickel(II) hexa-hydrate.

Project description:The title compound, [Ni(2)(C(7)H(5)O(3))(4)(C(7)H(6)N(2))(4)][Ni(C(7)H(5)O(3))(2)(C(7)H(6)N(2))(2)]·6H(2)O, is a mononuclear/dinuclear nickel(II) cocrystal, the two mol-ecular species inter-acting through hydrogen bonds that involve the uncoordinated water mol-ecules. In the mononuclear species, the Ni(II) ion, located on an inversion center, is coordinated by two 1H-benzimidazole (bzim) ligands and two 3-hydroxy-benzoate (hba) anions in a square-planar geometry. In the centrosymmetric dinuclear species, the Ni(II) ion is coordinated by two bzim ligands and three hba anions in a square-pyramidal geometry; of the two independent hba anions, one bridges two Ni(II) ions with both carboxylate and hydroxyl groups whereas the other coordin-ates in a unidentate manner to the Ni(II) ion. The apical Ni-O(hydrox-yl) bond is 0.39 Å longer than the basal Ni-O(carbox-yl) bonds. The face-to-face separation of 3.326 (9) Å indicates the existence of π-π stacking between parallel bzim ligands of adjacent dinuclear entities. Extensive N-H⋯O and O-H⋯O hydrogen bonds help to stabilize the crystal structure.

| S-EPMC2960256 | biostudies-literature

Diaqua-bis-(2-hy-droxy-benzoato-κO (1))bis-(nicotinamide-κN (1))cadmium-diaqua-bis-(2-hy-droxy-benzoato-κ(2) O (1),O (1'))(nico-tin-amide-κN)cadmium-water (1/2/4).

Project description:The crystal structure of the title compound, [Cd(C7H5O3)2(C6H6NO)2(H2O)2]·2[Cd(C7H5O3)2(C6H6NO)(H2O)2]·4H2O, consists of two kinds of Cd(II) complexes (A and B) and lattice water mol-ecules. In complex A, [Cd(C7H5O3)2(C6H6NO)2(H2O)2], the Cd(II) cation is located on an inversion center and is coordinated by two salicylate anions, two nicotinamide (NA) ligands and two water mol-ecules in a slightly distorted octa-hedral geometry. In complex B, [Cd(C7H5O3)2(C6H6NO)(H2O)2], the Cd(II) cation is coordinated by two salicylate anions, one nicotinamide (NA) ligand and two water mol-ecules in an irregular seven-coordinate geometry. There are extensive intra-molecular O-H⋯O and weak C-H⋯O hydrogen bonds as well as extensive inter-molecular O-H⋯O and N-H⋯O hydrogen bonding in the crystal structure. π-π stacking between the pyridine and benzene rings, between the benzene rings, between the benzene and pyridine rings and between the pyridine rings [centroid-centroid distances = 3.5989 (10), 3.6005 (10), 3.5800 (9) and 3.5205 (10) Å, respectively] further stabilize the crystal structure. A weak N-H⋯π inter-action also occurs. One of the lattice water mol-ecules is disordered over two positions with an occupancy ratio of 0.70:0.30.

| S-EPMC3629475 | 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