Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Cis-Tri-aqua-[1,1'-(propane-1,3-di-yl)bis-(pyridin-1-ium-4-carboxyl-ato)-?O]bis-(thio-cyanato-?N)manganese(II) dihydrate.

ABSTRACT: In the title compound, [Mn(NCS)2(C15H14N2O4)(H2O)3]·2H2O, the metal ion is octa-hedrally coordinated by three water mol-ecules, one carboxyl-ate O atom from a 1,1'-(propane-1,3-di-yl)bis-(pyridinium-4-carboxyl-ate) ligand and two N atoms from two thio-cyanate anions in cis positions, forming a mononuclear complex mol-ecule. In the crystal, mol-ecules are connected into a three-dimensional architecture through O-H?O hydrogen bonds involving water mol-ecules and carboxyl-ate groups.

SUBMITTER: Tan QH

PROVIDER: S-EPMC3998253 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

cis-Tri-aqua-[1,1'-(propane-1,3-di-yl)bis-(pyridin-1-ium-4-carboxyl-ato)-κO]bis-(thio-cyanato-κN)manganese(II) dihydrate.

Tan Qing-Hua QH Wang Yan-Qin YQ

Acta crystallographica. Section E, Structure reports online 20140118 Pt 2

In the title compound, [Mn(NCS)2(C15H14N2O4)(H2O)3]·2H2O, the metal ion is octa-hedrally coordinated by three water mol-ecules, one carboxyl-ate O atom from a 1,1'-(propane-1,3-di-yl)bis-(pyridinium-4-carboxyl-ate) ligand and two N atoms from two thio-cyanate anions in cis positions, forming a mononuclear complex mol-ecule. In the crystal, mol-ecules are connected into a three-dimensional architecture through O-H⋯O hydrogen bonds involving water mol-ecules and carboxyl-ate groups. ...[more]

PMID: 24764814

Similar Datasets

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

trans-Tetra-aqua-bis-(pyridazine-4-car-box-yl-ato-κO)magnesium(II) dihydrate.

Project description:The crystal structure of the title compound, [Mg(C(5)H(3)N(2)O(2))(2)(H(2)O)(4)]·2H(2)O, is composed of centrosymmetric monomers in which an Mg(II) ion is coordinated by two carboxyl-ate O atoms from the two pyridazine-4-carboxylate ligands. The monomers linked by O-H⋯O and O-H⋯N hydrogen bonds into layers which are held together by hydrogen bonds in which solvent water O atoms act as donors and acceptors, resulting in a three-dimensional network.

| S-EPMC3051979 | biostudies-literature

Bis(μ-pyridazine-3-carboxyl-ato-κO:O')bis-[aqua-dioxido(pyridazine-3-carboxyl-ato-κN,O)uranium(VI)] dihydrate.

Project description:The structure of the binuclear title complex, [U(2)(C(5)H(3)N(2)O(2))(4)O(4)(H(2)O)(2)]·2H(2)O, is composed of centrosymmetric dimers in which each UO(2) (2+) ion is coordinated by two ligand mol-ecules. One donates its N,O-bonding group and the other donates both carboxyl-ate O atoms. Each of the latter bridges adjacent uranyl ions. The coordination environment of the metal center is a distorted penta-gonal bipyramid. The dimers are inter-connected by O-H⋯O hydrogen bonds between coordinated and uncoordinated water mol-ecules and carboxyl-ate O atoms. An intra-molecular O-H⋯N inter-action is also present.

| S-EPMC2967926 | biostudies-literature

Tetra-aqua-bis[(1-carboxyl-atomethyl-1,3-benzimidazol-3-ium-3-yl)acetato-κO]palladium(II) dihydrate.

Project description:In the title compound, [Pd(C(11)H(9)N(2)O(4))(2)(H(2)O)(4)]·2H(2)O, the palladium(II) cation lies on an inversion centre and is hexa-coordinated by two carboxyl-ate O atoms from two (1-carboxyl-atomethyl-1,3-benzimidazol-3-ium-3-yl)acetate ligands and four water mol-ecules, with a slightly distorted octa-hedral geometry. O-H⋯O hydrogen bonds link the mol-ecules together.

| S-EPMC2961856 | biostudies-literature

catena-Poly[[[aqua-bis(1H-imidazole-κN)copper(II)]-μ-naphthalene-1,4-dicarboxyl-ato-κO:O] dihydrate].

Project description:In the title compound, {[Cu(C(12)H(6)O(4))(C(3)H(4)N(2))(2)(H(2)O)]·2H(2)O}(n), the Cu(II) cation is coordinated by two naphthalene-1,4-dicarboxyl-ate (naph) dianions, two imidazole mol-ecules and one water mol-ecule in a distorted square-pyramidal geometry. The Cu-O bond distance in the apical direction is 0.509 (3) Å longer than the mean Cu-O bond distance in the basal plane. The naph dianion bridges two Cu(II) cations, forming a one-dimensional polymeric chain. The coordinated water mol-ecule is hydrogen-bonded to the carboxylate groups and imidazole ligands of adjacent polymeric chains, forming a three-dimensional supra-molecular structure. No π-π stacking is observed in the crystal structure. One solvent water molecule is disordered equally over two positions.

| S-EPMC2961746 | biostudies-literature

Tetra-aqua-bis-(piperazin-1-ium)cobalt(II) bis-(sulfate) dihydrate.

Project description:In the centrosymmetric title compound, [Co(C4H11N2)2(H2O)4](SO4)2·2H2O, the Co(II) atom is coordinated in a distorted octa-hedral geometry by four water O atoms and two piperazinium N atoms. These four water O atoms define an equatorial plane with a maximum deviation of 0.0384 (1) Å while the two piperazinium N atoms complete the octa-hedron in the axial positions. Neighboring complex mol-ecules and sulfate anions are connected through an extensive network of N-H⋯O and O-H⋯O hydrogen bonds, which link the different chemical species into layers in the ab plane. Additional Owater-H⋯O hydrogen bonds involving the non-coordinating water mol-ecules and C-H⋯O inter-actions connect these layers into a three-dimensional supra-molecular structure.

| S-EPMC3884988 | biostudies-literature

Bis(2-carboxybenzo-ato-κO)bis-[1-cyclo-propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro-quinoline-3-carboxyl-ato-κO,O]manganese(II) dihydrate.

Project description:The title compound, [Mn(C(17)H(18)FN(3)O(3))(2)(C(8)H(5)O(4))(2)]·2H(2)O or [Mn(cfH)(2)(1,2-Hbdc)(2)]·2H(2)O (cfH = ciprofloxacin = 1-cyclo-propyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazin-yl)-3-quinoline carb-oxy-lic acid, 1,2-bdc = benzene-1,2-dicarboxyl-ate), has been prepared under hydro-thermal conditions. The Mn(2+) atom, located on an inversion centre, exhibits a distorted octa-hedral geometry, coordinated by four O atoms from two symmetry-related zwitterionic ciprofloxacin ligands in the equatorial positions and two O atoms of two 1,2-Hbdc ligands in the axial positions. The complex mol-ecules are linked into a two-dimensional network through N-H⋯O and OW-H⋯O hydrogen bonds. A strong intramolecular hydrogen bond between the carboxyl/carboxylate groups of the 1,2-Hbdc anion is also present. The layers are further extended through off-set aromatic π-π stacking inter-actions of cfH groups [centroid-centroid distance of 3.657 (2) Å] into the final three-dimensional supra-molecular arrays.

| S-EPMC3089319 | biostudies-literature

Bis(μ-pyridine-2,5-dicarboxyl-ato)-κN,O:O;κO:N,O-bis-[aqua-(2,2'-bipyridine-κN,N')cobalt(II)] dihydrate.

Project description:In the centrosymmetric title compound, [Co(2)(C(7)H(3)NO(4))(2)(C(10)H(8)N(2))(2)(H(2)O)(2)]·2H(2)O, the two Co(II) cations are bridged by pairs of pyridine-2,5-dicarboxyl-ate anions across an inversion center. Besides two pyridine-2,5-dicarboxyl-ate anions, one bidentate 2,2'-bipyridine and one water mol-ecule coordinate to the Co cation, completing a distorted octa-hedral coordination geometry. Within the dinuclear mol-ecule, π-π stacking occurs between parallel pyridine rings with centroid-centroid distances of 3.802 (2) Å. The crystal structure contains extensive O-H⋯O and weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions.

| S-EPMC3051640 | biostudies-literature

Aqua-(2,2'-bipyrimidine-κN,N')(succin-ato-κO,O)copper(II) dihydrate.

Project description:In the crystal structure of the title compound, [Cu(C(4)H(4)O(4))(C(8)H(6)N(4))(H(2)O)]·2H(2)O, the Cu(II) atom is chelated by a 2,2'-bipyrimidine (bpm) ligand and a succinate anion in the basal plane; a water mol-ecule in the apical position completes the slightly distorted square-pyramidal coordination geometry. Another carboxyl-ate O atom from an adjacent complex is located in the opposite apical direction, with a Cu⋯O distance of 2.706 (3) Å, and is not considered as a bridging atom. Extensive O-H⋯O and O-H⋯N hydrogen bonding is present in the crystal structure.

| S-EPMC2977583 | biostudies-literature

Bis(hydrazin-1-ium) bis-(?(2)-pyridazine-3,6-dicarboxyl-ato)bis-(aqua-lithiate) octa-aqua-bis-(?(3)-pyridazine-3,6-dicarboxyl-ato)tetra-lithium.

Project description:The unit cell of the title compound, (N(2)H(5))(2)[Li(2)(C(6)H(2)N(2)O(4))(2)(H(2)O)(2)]·[Li(4)(C(6)H(2)N(2)O(4))(2)(H(2)O)(8)], comprises two centrosymmetric complexes, one double negatively charged and one neutral, and two mono-protonated hydrazine cations. The anionic complex molecule is a dimer, built of a pair of symmetry-related pyridazine-3,6-dicarboxyl-ate ligands and a pair of Li(I) ions, each coordinated by two N,O-chelating sites donated by a ligand mol-ecule and an aqua O atom at the apical position. The penta-coordination around the Li(I) ions is partway between a trigonal-bipyramidal and a square-pyramidal arrangement. The two carb-oxy-lic acid groups of the ligand are deprotonated and one carboxyl-ate O atom of each group is not involved in the coordination, and this applies to both the anionic and the neutral complex. The neutral complex molecule is also composed of a pair of Li(I) ions and a pair of ligand mol-ecules related by a centre of symmetry. They form a dimeric core in which the penta-coordination of the Li(I) ions includes two N,O-bonding groups donated by two ligands and an aqua O atom. The penta-coordination is described as partway between a trigonal-bipyramidal and a square-pyramidal arrangement. The coordinated carboxyl-ate group is bidentate-bridging, forming with an Li(H(2)O)(3) unit a neutral tetra-meric mol-ecule. The coordination of the tetra-coordinated Li(I) ion shows a slightly distorted tetra-hedral geometry. An extended system of O-H?O and N-H?O hydrogen bonds contributes to the stability of the crystal structure.

| S-EPMC3297271 | 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