Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tetraaqua[3-oxo-1,3-bis(pyridinium-2-yl)propan-1-olato]nickel(II) tribromide dihydrate.

ABSTRACT: The crystal structure of the title compound, [Ni(C13H11N2O2)(H2O)4]Br3·2H2O, contains an octahedral NiII atom coordinated to the enol form of 1,3-dipyridylpropane-1,3-dione (dppo) and four water molecules. Both pyridyl rings on the ligand are protonated, forming pyridinium rings and creating an overall ligand charge of +1. The protonated nitrogen-containing rings are involved in hydrogen-bonding interactions with neighoring bromide anions. There are many additional hydrogen-bonding interactions involving coordinated water molecules on the NiII atom, bromide anions and hydration water molecules.

SUBMITTER: Westcott BL

PROVIDER: S-EPMC7001841 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

catena-Poly[bis-(4-amino-pyridinium) [[tetra-aqua-nickel(II)]-?-benzene-1,2,4,5-tetra-carboxyl-ato] dihydrate].

Project description:The asymmetric unit of the title compound, {(C(5)H(7)N(2))(2)[Ni(C(10)H(2)O(8))(H(2)O)(4)]·2H(2)O}(n), contains an Ni(II) atom, two water mol-ecules of coordination, one half of a benzene-1,2,4,5-tetra-carboxyl-ate (btec) anionic ligand, one 4-amino-pyridinium cation (papy) and an uncoordinated water mol-ecule. The metal center lies on an inversion center and adopts an octa-hedral geometry with the carboxyl-ate groups tilted out of the mean plane formed by the btec. In the crystal, mol-ecules are linked into one-dimensional coordination polymers running along the ac diagonal. The crystal structure is consolidated by N-H?O and O-H?O hydrogen bonds.

| S-EPMC2970276 | biostudies-literature

Tetra-aqua-diazido-cobalt(II) 4,4'-dicarboxyl-ato-1,1'-ethyl-enedi-pyridinium dihydrate.

Project description:In the title compound, [Co(N(3))(2)(H(2)O)(4)]·C(14)H(12)N(2)O(4)·2H(2)O, the metal complex mol-ecule is centrosymmetric, the Co(II) ion being six-coordinated by two azide N atoms and four aqua O atoms with a trans-octa-hedral geometry. The zwitterionic organic mol-ecule is also centrosymmetric. In the crystal, the components are associated into a two-dimensional network through O-H?O hydrogen bonds. Further O-H?O and O-H?N inter-actions give a three-dimensional structure. The free water molecule is disordered over two positions in a 0.787?(5):0.213?(5) ratio.

| S-EPMC2971761 | biostudies-literature

Aqua-bis(2,3-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-olato)nickel(II).

Project description:In the crystal structure of the mononuclear title complex, [Ni(C(10)H(9)N(2)O(2))(2)(H(2)O)], the Ni(II) ion is five-coordinated in a distorted square-pyramidal geometry by two N atoms and two O atoms from 2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-olate ligands and one O atom from a water mol-ecule. O-H?O hydrogen bonds between the coordinated water mol-ecule and the ligand connect adjacent mol-ecules, forming a ribbon parallel to the b axis.

| S-EPMC2980000 | biostudies-literature

Tetra-aqua-(2,2'-bipyridine-5,5'-dicarboxyl-ato-?N,N')nickel(II) dihydrate.

Project description:In the title compound, [Ni(C(12)H(6)N(2)O(4))(H(2)O)(4)]·2H(2)O, obtained from a basic solution of 2,2'-bipyridine-5,5'-dicarboxyl-ate and nickel(II) chloride in water, the central Ni(II) cation (site symmetry 2) is coordinated by two N atoms from the 2,2'-bipyridine-5,5'-dicarboxyl-ate ligand and four aqua O atoms. The N-Ni-N angle is 78.64?(8)°. Weak but significant ?-? stacking inter-actions exist between the pyridine rings with a centroid-centroid distance of 3.652?(8)?Å. In addition, four O atoms of the two carboxyl groups form hydrogen bonds with both coordinated and uncoordinated water mol-ecules, forming an infinite three-dimensional network.

| S-EPMC2970486 | biostudies-literature

Tetra-aqua-bis(isonicotinamide-κN)nickel(II) bis-(4-formyl-benzoate) dihydrate.

Project description:The asymmetric unit of the title complex, [Ni(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(8)H(5)O(3))(2)·2H(2)O, contains one-half of the complex cation with the Ni(II) atom located on an inversion center, a 4-formyl-benzoate (FB) counter-anion and an uncoordinated water mol-ecule. The four O atoms in the equatorial plane around the Ni atom form a slightly distorted square-planar arrangement and the slightly distorted octa-hedral coordination is completed by the two N atoms of the isonicotinamide (INA) ligands at a sligthly longer distance in the axial positions. The dihedral angle between the carboxyl-ate group and the attached benzene ring is 8.14 (11)°, while the pyridine and benzene rings are oriented at a dihedral angle of 3.46 (6)°. In the crystal structure, O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network. π-π Contacts between the benzene and pyridine rings [centroid-centroid distance = 3.751 (1) Å] may further stabilize the crystal structure.

| S-EPMC2970033 | biostudies-literature

Poly[octa-μ-aqua-tetra-aqua-bis(μ(4)-5-sulfonatobenzene-1,3-dicarboxyl-ato)nickel(II)tetra-sodium].

Project description:In the crystal structure of the title compound, [Na(4)Ni(C(8)H(3)O(7)S)(2)(H(2)O)(12)](n), the Ni(II) cation occupies an inversion centre and is coordinated by the carboxyl groups of the sulfoisophthalate trianions and water mol-ecules in a distorted octa-hedral geometry. Two independent Na(I) atoms are connected by the carboxyl and sulfonate groups of the sulfoisophthalate ligands anions and water mol-ecules in a distorted octa-hedral geometry. The sulfoisophthalate ligands and coordinated water mol-ecules bridge the Ni(II) and Na(I) cations, forming a three-dimensional polymeric structure. Weak π-π stacking is present between parallel benzene rings [centroid-centroid distance = 3.9349 (10) Å]. Extensive O-H⋯O and C-H⋯O hydrogen bonding helps to stabilize the crystal structure.

| S-EPMC2969070 | biostudies-literature

Tetra-aqua-bis(3,5-di-4-pyridyl-1,2,4-triazolato-?N)nickel(II) dihydrate.

Project description:The Ni(II) atom in the title compound, [Ni(C(12)H(8)N(5))(2)(H(2)O)(4)]·2H(2)O, lies on a center of inversion and is coordinated by the N atoms of two 3,5-di-4-pyridine-1,2,4-triazolate ligands and by four water O atoms in a slightly distorted octa-hedral geometry. The coordinated and uncoordinated water mol-ecules inter-act with the N-heterocycles through O-H?N and O-H?O hydrogen bonds, generating a three-dimensional supra-molecular architecture.

| S-EPMC2977209 | biostudies-literature

Poly[μ-(1,3-dihy-droxy-propan-2-olato)-potassium].

Project description:The asymmetric unit of the title compound, [K(C(3)H(7)O(3))](n) or K[H(2)gl](n), common name potassium glycerolate, contains half the K(+) cation and half of the glycerolate anion. The other half of the anion is generated through a mirror plane passing through the K atom, and a C, an H and an O atom of the glycerolate ligand. The K(+) ion is coordinated by the O atoms of the OH groups, leading to a six-membered chelate ring that adopts a very distorted boat conformation. The negatively charged O atom of the glycerolate anion, [H(2)gl(-)], is found in the flagpole position and forms an ionic bond with the K(+) ion. The O atoms of the hydroxo groups are coordinated to two K(+) ions, whereas the negatively charged O atom is bonded to one K(+) ion. The K(+) ion is coordinated by three other symmetry-related monodentate H(2)gl(-) ligands, so that each H(2)gl(-) ligand is bonded to two K(+) ions, and the potassium has a seven-coordinate environment. The H(2)gl(-) ligands are connected via a strong O-H⋯O hydrogen bond and, together with the K⋯O inter-connections, form polymeric sheets which propagate in the directions of the a and b axes.

| S-EPMC3051664 | biostudies-literature

Tetra-aqua-bis(2-oxo-1,2-dihydro-quinoline-4-carboxyl-ato-κO)nickel(II).

Project description:In the title compound, [Ni(C(10)H(6)NO(3))(2)(H(2)O)(4)], the central Ni(II) atom is located on an inversion center and coordinated in a slightly distorted octa-hedral geometry by two O atoms from two 2-oxo-1,2-dihydro-quinoline-4-carboxyl-ate ligands and four water mol-ecules, all of which act as monodentate ligands. The crystal structure features an extensive network of inter-molecular hydrogen-bonding inter-actions (O-H⋯O and N-H⋯O) and offset face-to-face π-π stacking inter-actions [centroid-centroid distances = 3.525 (3) and 3.281 (5) Å].

| S-EPMC2960272 | biostudies-literature

Bis[tris(propane-1,3-diamine-?(2) N,N')-nickel(II)] di-aqua-bis(propane-1,3-di-amine-?(2) N,N')nickel(II) hexa-bromide dihydrate.

Project description:In the title compound, [Ni(C3H10N2)3]2[Ni(C3H10N2)2(H2O)2]Br6·2H2O, one Ni(2+) cation, located on an inversion centre, is coordinated by four N atoms from two ligands and by two water O atoms. The other Ni(2+) cation, located in a general position, is coordinated by six N atoms from three ligands. In both cases, the Ni(2+) cation has an octa-hedral coordination environment. The overall structural cohesion is ensured by three types of hydrogen bonds, N-H?Br, O-H?Br and O-H?O, which connect the two types of complex cations, the bromide counter-anions and the lattice water molecules into a three-dimensional network.

| S-EPMC4051000 | biostudies-literature