Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of hexa-aqua-nickel(II) bis{2-[(5,6-di-hy-droxy-3-sul-fon-ato-quino-lin-1-ium-7-yl)oxy]acetate} dihydrate.

ABSTRACT: The asymmetric unit of the title compound, [Ni(H2O)6](C11H8NO8S)2·2H2O, features a half-hexa-aqua-nickel(II) complex cation with the Ni(II) ion on an inversion center, one deprotonated 5,6-dihy-droxy-3-sulfoquinolin-7-yloxyacetic acid (QOH) molecule appearing in its zwitterionic form and one lattice water mol-ecule. The sulfonate group is disordered over two positions with occupancy factors of 0.655?(5) and 0.345?(5). The hexa-aqua-nickel(II) cation inter-acts through hydrogen bonding with eight QOH mol-ecules and two water mol-ecules. The six-membered rings of quinoline show ?-? stacking [centroid-to-centroid distances of 3.679?(2)?Å and 3.714?(2)?Å].

SUBMITTER: Le Thi Hong H

PROVIDER: S-EPMC4555394 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of hexa-aqua-nickel(II) bis{2-[(5,6-di-hy-droxy-3-sul-fon-ato-quino-lin-1-ium-7-yl)oxy]acetate} dihydrate.

Le Thi Hong Hai H Nguyen Thi Ngoc Vinh V Tran Thi Da D Nguyen Bich Ngan N Van Meervelt Luc L

Acta crystallographica. Section E, Crystallographic communications 20150826 Pt 9

The asymmetric unit of the title compound, [Ni(H2O)6](C11H8NO8S)2·2H2O, features a half-hexa-aqua-nickel(II) complex cation with the Ni(II) ion on an inversion center, one deprotonated 5,6-dihy-droxy-3-sulfoquinolin-7-yloxyacetic acid (QOH) molecule appearing in its zwitterionic form and one lattice water mol-ecule. The sulfonate group is disordered over two positions with occupancy factors of 0.655 (5) and 0.345 (5). The hexa-aqua-nickel(II) cation inter-acts through hydrogen bonding with eight ...[more]

PMID: 26396859

Similar Datasets

Poly[[bis(?(2)-4-amino-benzene-sul-fon-ato-?N:O)diaqua-manganese(II)] dihydrate].

Project description:The title compound, {[Mn(NH(2)C(6)H(4)SO(3))(2)(H(2)O)(2)]·2H(2)O}(n), was prepared under mild hydro-thermal conditions. The unique Mn(II) ion is located on a crystallographic inversion center and is coordinated by two -NH(2) and two -SO(3) groups from four 4-amino-benzene-sulfonate ligands and by two water mol-ecules in the axial positions, forming a slightly distorted octa-hedral coordination environment. The 4-amino-benzene-sulfonate anions behave as ?(2)-bridging ligands to produce a two-dimensional structure. In the crystal structure, inter-molecular N-H?O, O-H?O and C-H?O hydrogen bonds link the layers into a three-dimensional network.

| S-EPMC2960641 | biostudies-literature

Poly[octa-μ-aqua-tetra-aqua-bis(μ-5-sul-fon-atobenzene-1,3-dicarboxyl-ato)cobalt(II)tetra-sodium].

Project description:The title compound, [CoNa(4)(C(8)H(3)O(7)S)(2)(H(2)O)(12)](n), is a three-dimensional coordination polymer bridged by sulfoisophthalate trianions and water mol-ecules. The Co(II) atom, located on an inversion centre, is coordinated by two carboxyl-ate groups of the sulfoisophthalate trianions and by four water mol-ecules in a distorted CoO(6) octa-hedral geometry. Two independent Na(I) atoms also have a distorted octa-hedral coordination geometry formed by water, carboxyl-ate O and sulfonate O atoms. An extensive O-H⋯O and C-H⋯O hydrogen-bonding network is present in the crystal structure, as well as weak π-π stacking [centroid-centroid distance = 3.9553 (11) Å].

| S-EPMC2968916 | biostudies-literature

Poly[[hexa-aqua-bis-(?3-pyrimidine-4,6-dicarboxyl-ato)dicalcium] dihydrate].

Project description:The polymeric structure of the title compound, {[Ca2(C6H2N2O4)2(H2O)6]·2H2O} n , is built up of mol-ecular layers composed of Ca(II) ions bridged by both ligand N and O atoms with one of the O atoms being bis-monodentate. Two adjacent Ca(II) ions are bridged by these O atoms, forming a centrosymmetric dimer which is the building unit of the structure. The dimers are nodes of a cross-linked mol-ecular layer parallel to (101). The Ca(II) ion is coordinated by two bidentate ligands, one monodentate ligand and three water mol-ecules in the form of a distorted polyhedron with a coordination number of eight. Solvate water mol-ecules located between adjacent layers participate as donors and acceptors in a system of hydrogen bonds in which coordinating water mol-ecules also act as donors and non-coordinating carboxyl-ate O atoms act as acceptors.

| S-EPMC3588738 | biostudies-literature

Bis(2,6-diamino-pyridin-1-ium) hexa-aqua-cobalt(II) disulfate dihydrate.

Project description:In the title compound, (C(5)H(8)N(3))(2)[Co(H(2)O)(6)](SO(4))(2)·2H(2)O, the complete complex cation is generated by crystallographic inversion symmetry, such that the Co(II) cation is octa-hedrally coordinated by six water mol-ecules. The organic cation is essentially planar, with a maximum deviation of 0.013?(1)?Å. In the crystal structure, the ions and mol-ecules are linked into a pseudo-layered three-dimensional supra-molecular network via O-H?O and N-H?O hydrogen bonds. Weak inter-molecular ?-? inter-actions further stabilize the crystal structure [centroid-centroid distance = 3.5231?(4)?Å].

| S-EPMC3007492 | biostudies-literature

Tetra-aqua-hexa-kis(?(2)-quinoline-4-carboxyl-ato)diyttrium(III) dihydrate.

Project description:In the title centrosymmetric binuclear complex, [Y(2)(C(10)H(6)NO(2))(6)(H(2)O)(4)]·2H(2)O, each Y(III) atom is nine-coordin-ated by nine O atoms from five ligands and two water mol-ecules in a slightly distorted monocapped square-anti-prismatic coordination environment. The Y(III) atoms are separated by a distance of 4.0363?(9)?Å. The ligands coordinate in three different modes: chelating, bridging and a mixed chelating bridging mode. In the crystal structure, the binuclear complexes are linked by O-H?O and O-H?N hydrogen bonds, forming a three-dimensional network.

| S-EPMC2960038 | biostudies-literature

Poly[[hexa-?-aqua-diaqua-bis-(??-dihydrogen benzene-1,2,4,5-tetra-carboxyl-ato)magnesiumdisodium] dihydrate].

Project description:The asymmetric unit of the title compound, {[MgNa?(C??H?O?)?(H?O)?]·2H?O}(n), contains one octa-hedrally coordin-ated Mg(II) atom (site symmetry 2/m), one octahedrally coordinated Na(I) atom (site symmetry 2) and one half of the dihydrogen benzene-1,2,4,5-tetra-carboxyl-ate (btec) ligand, the second half of the ligand being generated by a twofold rotation axis. The basic framework of the title compound features infinite (-Na-Na-Mg-)(n) chains along [10-1] with the metal cations bridged by the coordinating water molecules. The chains are isolated from each other by ??-bridging btec ligands, which form inter-molecular O-H?O hydrogen bonds to uncoordinated water mol-ecules and the coordinated water mol-ecules of a neighbouring chain. In each btec ligand, there are also intramolecular O-H?O hydrogen bonds.

| S-EPMC3393174 | biostudies-literature

Bis(2-amino-4-methyl-pyrimidin-1-ium) hexa-aqua-cobalt(II) disulfate dihydrate.

Project description:In the title hydrated mixed-cation salt, (C(5)H(8)N(3))(2)[Co(H(2)O)(6)](SO(4))(2)·2H(2)O, the complete octa-hedral hexa-aqua complex cation is generated by crystallographic inversion symmetry. In the crystal, the components are linked by O-H?O and N-H?O hydrogen bonds, the latter, involving pyrimidinium cations and sulfate anions, generating R(2) (2)(8) loops. These, together with ?-? inter-actions between centrosymmetrically related pyrimidinium cations [centroid-centroid separation = 3.5460?(8)?Å], lead to the formation of a three-dimensional network.

| S-EPMC3569216 | biostudies-literature

Tetra-aqua-bis-(1H-benzimidazole-5,6-di-carboxyl-ato-?N)cobalt(II) dimethyl-formamide disolvate dihydrate.

Project description:In the mononuclear title compound, [Co(C(9)H(4)N(2)O(4))(2)(H(2)O)(4)]·2C(3)H(7)NO·2H(2)O, the Co(II) atom, which lies on a center of inversion, is coordinated by four water mol-ecules and two N atoms from two two symmetry-related 1H-benzimidazole-5,6-dicarboxyl-ate ligands in a distorted octa-hedral geometry. The packing is governed by inter-molecular O-H?O and N-H?O hydrogen-bonding inter-actions.

| S-EPMC2971142 | biostudies-literature

5,6-Dihydr-oxy-1,10-phenanthrolin-1-ium chloride dihydrate.

Project description:The title compound, C(12)H(9)N(2)O(2) (+)·Cl(-)·2H(2)O, exhibits a layered structure which is stabilized by inter-molecular O-H?O, O-H?Cl(-) and N(+)-H?Cl(-) hydrogen bonds, and ?-? inter-actions (centroid-centroid distances = 3.654 and 3.583?Å). The distances between the molecules are 3.371 and 3.294?Å.

| S-EPMC2970196 | biostudies-literature

catena-Poly[[[aqua-(pyridine-4-carboxyl-ato-?N)silver(I)]-?-hexa-methyl-ene-tetra-amine-?N:N'] dihydrate].

Project description:In the title compound, {[Ag(C(6)H(4)NO(2))(C(6)H(12)N(4))(H(2)O)]·2H(2)O}(n), the Ag(I) atom shows a distorted triangular pyramidal geometry,, formed by two N atoms from two hexa-methyl-ene-tetra-amine (hmt) ligands and one N atom from a pyridine-4-carboxyl-ate (4-pdc) ligand and one water mol-ecule. The hmt ligands bridge the Ag atoms, forming a chain along [001]. The carboxyl-ate group of the 4-pdc ligand is uncoordinated. O-H?O hydrogen bonds between the water mol-ecules and carboxyl-ate groups stabilize the structure.

| S-EPMC3050371 | biostudies-literature

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