Browse
Submit Data
Databases
API
Help

Dataset Information

48 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Trans-Bis(2-acet-amido-5-methyl-benzoato-κO)tetra-aqua-zinc.

ABSTRACT: In the title compound, [Zn(C(10)H(10)NO(3))(2)(H(2)O)(4)], the Zn(II) atom lies on a crystallographic inversion center and is six-coordinated by two monodentate trans-related 2-(N-acetyl-amino)-5-methyl-benzoato ligands and four water mol-ecules, giving a slightly distorted octa-hedral geometry. There are two intra-molecular hydrogen bonds [amine N-H⋯O(carbox-yl) and water O-H⋯O(carbox-yl)], while extensive inter-molecular water O-H⋯O hydrogen-bonding inter-actions extend the complex units into a two-dimensional network structure along (100).

SUBMITTER: Huang JF

PROVIDER: S-EPMC3089096 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

trans-Bis(2-acet-amido-5-methyl-benzoato-κO)tetra-aqua-zinc.

Huang Jin-Feng JF Zheng Jian-You JY Dai Yu-Mei YM

Acta crystallographica. Section E, Structure reports online 20110407 Pt 5

In the title compound, [Zn(C(10)H(10)NO(3))(2)(H(2)O)(4)], the Zn(II) atom lies on a crystallographic inversion center and is six-coordinated by two monodentate trans-related 2-(N-acetyl-amino)-5-methyl-benzoato ligands and four water mol-ecules, giving a slightly distorted octa-hedral geometry. There are two intra-molecular hydrogen bonds [amine N-H⋯O(carbox-yl) and water O-H⋯O(carbox-yl)], while extensive inter-molecular water O-H⋯O hydrogen-bonding inter-actions extend the complex units into ...[more]

PMID: 21754280

Similar Datasets

Tetra-aqua-bis[4-(methyl-amino)benzoato-κO]nickel(II).

Project description:The title complex, [Ni(C(8)H(8)NO(2))(2)(H(2)O)(4)], is centrosymmetric with the Ni(II) ion located on a centre of symmetry. It contains two 4-(methyl-amino)benzoate (PMAB) anions and four coordinated water mol-ecules. 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 two O atoms of the PMAB anions in the axial positions. In the crystal structure, inter-molecular O-H⋯O, O-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC2979289 | biostudies-literature

Bis(μ-4-methyl-benzoato-κO:O')bis-[aqua-(4-methyl-benzoato-κO,O')zinc(II)]-bis-(μ-4-methyl-benzoato-κO:O')bis-[(4-methyl-benzoato-κO)(nicotinamide-κN)zinc(II)]-water (1/1/2).

Project description:The crystal structure of the title compound, [Zn(2)(C(8)H(7)O(2))(4)(H(2)O)(2)]·[Zn(2)(C(8)H(7)O(2))(4)(C(6)H(6)N(2)O)(2)]·2H(2)O, consists of two kinds of dinuclear Zn(II) complexes (complex A and complex B) and uncoordinated water mol-ecules. In complex A, [Zn(2)(C(8)H(7)O(2))(4)(H(2)O)(2)], each Zn cation is chelated by a 4-methyl-benzoate (PMB) anion and coordinated by a water mol-ecule, and is further bridged by two PMB anions in a trigonal-bipyramidal geometry. In complex B, [Zn(2)(C(8)H(7)O(2))(4)(C(6)H(6)N(2)O)(2)], each Zn(II) cation is coordinated by a monodentate PMB anion and one nicotinamide (NA) ligand, and is further bridged by two PMB anions in a tetra-hedral geometry. Weak intra-mol-ecular π-π stacking between adjacent benzene rings is observed in complex B, the centroid-centroid distance being 3.710 (2) Å. Extensive O-H⋯O and N-H⋯O hydrogen bonding and weak C-H⋯O hydrogen bonding is present in the crystal structure. The crystal studied was a racemic twin; the minor twin component refined to 38%.

| S-EPMC3006769 | biostudies-literature

Tetra-aqua-bis(2-methyl-benzimidazolium-1,3-diacetato-κO)zinc(II) tetra-hydrate.

Project description:The asymmetric unit of the title compound, [Zn(C(12)H(11)N(2)O(4))(2)(H(2)O)(4)]·4H(2)O, contains one-half of the complex mol-ecule and two uncoordin-ated water mol-ecules. The four water O atoms in the equatorial plane around the Zn(II) centre ( symmetry) form a distorted square-planar arrangement, while the distorted octa-hedral coordination geometry is completed by the O atoms of the zwitterionic 2-methyl-benzimidazolium-1,3-diacetate ligands in the axial positions. The benzimidazole ring system is planar, with a maximum deviation of 0.041 (3) Å. Intra-molecular O-H⋯O hydrogen bonding results in the formation of a non-planar six-membered ring. In the crystal structure, strong intra- and inter-molecular O-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network. π-π contacts between benzimidazole rings [centroid-centroid distance = 3.899 (1) Å] may further stabilize the structure.

| S-EPMC2969862 | biostudies-literature

Tetra-aqua-bis-(3,5-dinitro-benzoato-κO (1))magnesium tetra-hydrate.

Project description:In the structure of the title compound, [Mg(C7H3N2O6)2(H2O)4]·4H2O, the slightly distorted octa-hedral MgO6 coord-in-ation polyhedron comprises two trans-related carboxyl-ate O-atom donors from mononodentate 3,5-dinitro-benzoate ligands, and four water mol-ecules. The coordinating water mol-ecules and the four water mol-ecules of solvation give both intra- and inter-unit O-H⋯O hydrogen-bonding inter-actions with carboxyl-ate, water and nitro O-atom acceptors, forming a three-dimensional structure.

| S-EPMC3629491 | biostudies-literature

Tetra-kis(μ(2)-2-methyl-3,5-dinitro-benzoato-κO:O)bis-[aqua-copper(II)] tetra-hydrate.

Project description:The title compound, [Cu(2)(C(8)H(5)N(2)O(6))(4)(H(2)O)(2)]·4H(2)O, forms a centrosymmetric paddle-wheel-type dimer with an intra-molecular Cu⋯Cu distance of 2.6540 (4) Å. The Cu(II) atom is in a square-pyramidal coordination environment formed by four O atoms of four carboxyl-ate groups and one water mol-ecule, which is located in the apical position. The carboxyl-ate groups are twisted relative to the benzene rings by 11.09 (16) and 45.55 (19)°. The nitro groups are not coplanar with the parent aromatic rings [dihedral angles = 16.2 (3)-51.45 (14)°]. O-H⋯O hydrogen bonds between the coordinated water mol-ecules and one of the nitro groups, as well as π-π stacking inter-actions [centroid-centroid distance = 3.5764 (12) Å] between the benzene rings, assemble the complex mol-ecules into a one-dimensional polymeric structure which is further extended into a three-dimensional polymeric network via O-H⋯O hydrogen bonds involving the water molecules of crystallization.

| S-EPMC3051452 | biostudies-literature

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

Project description:In the title mononuclear complex, [Ni(C(8)H(7)O(2))(2)(C(5)H(5)N)(2)(H(2)O)], the Ni(II) atom is in a distorted octa-hedral arrangement, coordinated by three carboxylate O atoms from one bidentate 4-methyl-benzoate ligand and one monodentate 4-methyl-benzoate ligand, two N atoms from pyridine ligands, axially positioned, and a water mol-ecule. The equatorially positioned water mol-ecule and uncoordinated carb-oxylate O atom form an intra-molecular hydrogen bond. An inter-molecular O-H⋯O hydrogen bond between the coordinated water mol-ecule and carboxylate O atom of the 4-methyl-benzoate ligand forms infinite chains along the b axis. These chains are connected by C-H⋯π inter-actions.

| S-EPMC2961051 | biostudies-literature

μ-Aqua-bis-(μ-4-methyl-benzoato-κO:O')bis-[(4-methyl-benzoato-κO)(1,10-phenanthroline-κN,N')iron(II)].

Project description:In the title binuclear complex, [Fe(2)(C(8)H(7)O(2))(4)(C(12)H(8)N(2))(2)(H(2)O)], the Fe(II) ion is six-coordinated by three carboxylate O atoms from three 4-methyl-benzoate ligands, two N atoms from two 1,10-phenanthroline ligands and one bridging aqua ligand in a distorted octa-hedral geometry. The coordinated water mol-ecule acting as the bridging ligand is located on a twofold axes and the complex mol-ecule displays C(2) mol-ecular symmetry. The Fe⋯Fe separation in the binuclear complex is 3.490 (3) Å. The crystal structure is stabilized by hydrogen bonding and π-π stacking inter-actions [the centroid-centroid distance between adjacent 1,10-phenanthroline ring systems is 3.653 (2) Å, and that between the 1,10-phenanthroline ring system and the phenyl ring of the 4-methyl-benzoate unit of a neighbouring complex is 3.622 (3) Å].

| S-EPMC2961397 | 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

Aqua-bis-(benzoato-κO)(1,10-phenanthroline-κN,N')zinc(II).

Project description:The Zn atom in the title compound, [Zn(C(7)H(5)O(2))(2)(C(12)H(8)N(2))(H(2)O)], is five-coordinate in a distorted trigonal-bipyramidal coordination environment involving two O atoms of two monodentate benzoates, two N atoms of a 1,10-phenanthroline mol-ecule and one O atom of a water mol-ecule. The axial positions are occupied by a carboxyl-ate O atom from the benzoate ligand and an N atom from the 1,10-phenanthroline ligand [N-Zn-O = 146.90 (7)°]. The water mol-ecule forms an intra-molecular O-H⋯O hydrogen bond; an inter-molecular O-H⋯O hydrogen bond gives rise to a dimer.

| S-EPMC3050171 | biostudies-literature

Aqua-bis(isonicotinamide-κN)bis-(4-methyl-benzoato)-κO;κO,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 π-π contact between the benzene rings [centroid-centroid distance = 3.911 (1) Å] may further stabilize the crystal structure. Weak C-H⋯π inter-actions involving the pyridine rings also occur in the crystal structure.

| S-EPMC2984084 | 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