Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of high-spin tetra-aqua-bis-(2-chloro-pyrazine-κN (4))iron(II) bis-(4-methyl-benzene-sulfonate).

ABSTRACT: The title salt, [Fe(II)(C4H3ClN2)2(H2O)4](C7H7O3S)2, contains a complex cation with point group symmetry 2/m. The high-spin Fe(II) cation is hexa-coordinated by four symmetry-related water and two N-bound 2-chloro-pyrazine mol-ecules in a trans arrangement, forming a distorted FeN2O4 octa-hedron. The three-dimensional supra-molecular structure is supported by inter-molecular O-H⋯O hydrogen bonds between the complex cations and tosyl-ate anions, and additional π-π inter-actions between benzene and pyrazine rings. The methyl H atoms of the tosyl-ate anion are equally disordered over two positions.

SUBMITTER: Golub BO

PROVIDER: S-EPMC4518969 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

?-Pyrazine-bis-[tetra-aqua-cadmium(II)] ?-pyrazine-bis-[tetra-acetato-cadmium(II)].

Project description:In the title dinuclear ionic complex, [Cd(2)(C(4)H(4)N(2))(H(2)O)(8)][Cd(2)(CH(3)CO(2))(8)(C(4)H(4)N(2))], the cation and anion are disordered equally over a site with symmetry mmm. The Cd(II) ions and the N atoms of the bridging pyrazine ligand lie on the inter-section of two crystallographic mirror planes. The C atoms of the bridging pyrazine ligand lie on one of these mirror planes, and the acetate groups and water mol-ecules lie across the inter-secting mirror planes. Each Cd(II) atom in the cation is five-coordinated by four O atoms from four water mol-ecules and one N atom from the bridging pyrazine ligand, whereas each Cd(II) in the anion is nine-coordinated by four pairs of O atoms from the bidentate acetate ligands and one N atom from the bridging pyrazine ligand. In the crystal structure, each anion is surrounded by eight nearest-neighbour cations and vice versa. The crystal structure is stabilized by ionic inter-actions as well as by C-H?O inter-actions.

| S-EPMC2961302 | biostudies-literature

Bis[μ-1,2-bis-(1H-imidazol-1-ylmethyl)benzene-κN:N]disilver(I) bis-(4-amino-2,5-dichloro-benzene-sulfonate) tetra-hydrate.

Project description:The asymmetric unit of the title compound, [Ag(2)(C(14)H(14)N(4))(2)](C(6)H(4)Cl(2)NO(3)S)(2)·4H(2)O, contains one-half of each of two independent dicationic units, two 4-amino-2,5-dichloro-benzene-sulfonate anions and four water mol-ecules. Each centrosymmetric dicationic unit has a dinuclear structure in which two Ag(I) atoms are bridged by two 1,2-bis-(1H-imidazol-1-yl-meth-yl)benzene ligands in a slightly distorted linear coordination geometry. The 4-amino-2,5-dichloro-benzene-sulfonate anion does not coordinate with the Ag(I) center, acting only as a counteranion. In the crystal structure, inter-molecular O-H⋯O and N-H⋯O hydrogen bonds form a three-dimensional network.

| S-EPMC2961981 | biostudies-literature

Tetra-aqua-bis-(pyridine-κN)nickel(II) dinitrate.

Project description:In the title compound, [Ni(C(5)H(5)N)(2)(H(2)O)(4)](NO(3))(2), the Ni(II) ion is coordinated by two N-bonded pyridine ligands and four water mol-ecules in an octa-hedral coordination mode. The asymmetric unit consists of one Ni(II) ion located on an inversion center, as well as one pyridine ligand, one nitrate anion and two water mol-ecules in general positions. In the crystal structure, the discrete complex cations and nitrate anions are connected by O-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC3006910 | biostudies-literature

Tetra-aqua-bis(nicotinamide-κN)nickel(II) bis-(2-fluoro-benzoate).

Project description:The asymmetric unit of the title complex, [Ni(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(7)H(4)FO(2))(2), contains one-half of the complex cation with the Ni(II) atom located on an inversion center, and a 2-fluoro-benzoate (FB) counter-anion. The four O atoms in the equatorial plane around the Ni atom form a slightly distorted square-planar arrangement with an average Ni-O bond length of 2.079 Å, and the slightly distorted octa-hedral coordination is completed by the two N atoms of the nicotinamide (NA) ligands in the axial positions. The dihedral angle between the carboxyl group and the attached benzene ring is 28.28 (11)°, while the pyridine and benzene rings are oriented at a dihedral angle of 8.31 (4)°. In the crystal structure, O-H⋯O, N-H⋯O, C-H⋯O, and C-H⋯F hydrogen bonds link the mol-ecules into a three-dimensional network. π-π Contacts between the pyridine and benzene rings [centroid-centroid distance = 3.626 (1) Å] may further stabilize the crystal structure. The 2-fluoro-benzoate anion is disordered over two orientations, with an occupancy ratio of 0.85:0.15.

| S-EPMC2970982 | biostudies-literature

Pyrazine-diium bis-(3-carb-oxy-4-hydroxy-benzene-sulfonate) dihydrate.

Project description:Pyrazine and 5-sulfosalicylic acid crystallize from a methanol solution containing water as the title salt, C(4)H(6)N(2) (2+)·2C(7)H(5)O(6)S(-)·2H(2)O. The pyrazine-diium cation sits on an inversion center. The component ions and water mol-ecules are linked by inter-molecular O-H?O, N-H?O and C-H?O hydrogen bonds into layers running parallel to the (10) plane.

| S-EPMC2961784 | biostudies-literature

Tetra-aqua-bis(pyridine-?N)cobalt(II) bis-[4-amino-N-(6-chloro-pyridazin-3-yl)benzene-sulfonamidate].

Project description:The structure of the title compound, [Co(C(5)H(5)N)(2)(H(2)O)(4)](C(10)H(8)ClN(4)O(2)S)(2), consists of a discrete tetra-aqua-bis(pyridine-?N)cobalt(II) cation and two 4-amino-N-(6-chloro-pyridazin-3-yl)benzene-sulfonamidate anions. In the cation, the Co(II) ion sits on an inversion centre and is octa-hedrally coordinated by two pyridine N atoms and four O atoms. A two-dimensional network parallel to (010) is formed via inter-molecular O-H?O, O-H?N, N-H?N and N-H?O hydrogen bonds.

| S-EPMC2971792 | biostudies-literature

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

Project description:The asymmetric unit of the crystal structure of the title complex, [Co(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 Co(II) ion 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 Co(II) ion form a slightly distorted square-planar arrangement with an average Co-O bond length of 2.086 Å; the slightly distorted octa-hedral coordination is completed by the two N atoms of the isonicotinamide (INA) ligands at a slightly longer distance [2.1603 (14) Å] in the axial positions. The dihedral angle between the carboxyl-ate group and the attached benzene ring is 5.93 (13)°, while the pyridine and benzene rings are oriented at a dihedral angle of 3.09 (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 = 3.758 (1) Å] may further stabilize the crystal structure.

| S-EPMC2969956 | biostudies-literature

Tetra-aqua-(2,2'-bipyridine-κN,N')manganese(II) di-μ-aqua-bis-[aqua-(2,2'-bipyridine-κN,N')(5-sulfonatoisophthalato-κO)manganate(II)] tetra-hydrate.

Project description:The crystal structure of the title salt, [Mn(C(10)H(8)N(2))(H(2)O)(4)][Mn(2)(C(8)H(3)O(7)S)(2)(C(10)H(8)N(2))(2)(H(2)O)(4)]·4H(2)O, consists of mononuclear manganese(II) cations, dinuclear manganate(II) dianions and uncoordinated water mol-ecules. The dianion is located about an inversion center; the Mn(II) atom is coordinated by a 2,2'-bipyridine ligand, a sulfonatoisophthalate group, a water mol-ecule along with two bridging water mol-ecules in an octa-hedral geometry. The cation lies on a twofold rotation axis; the Mn(II) atom is coordinated by four water mol-ecules and a chelating 2,2'-bipyridine ligand in a distorted octa-hedral geometry. A partially overlapped arrangement between the bipyridine ligands and the aromatic ring of the sulfoisophthalate group of adjacent anions is observed; the distance (3.357 Å) indicates π-π stacking. Hydrogen bonds, with the water mol-ecules serving as hydrogen-bond donors, lead to a three-dimensional network architecture.

| S-EPMC2961927 | biostudies-literature

trans-Tetra-aqua-bis-(isonicotinamide-κN)nickel(II) bis-(3-hy-droxy-benzoate) tetra-hydrate.

Project description:The asymmetric unit of the title compound, [Ni(C(6)H(6)N(2)O)(2)(H(2)O)(4)](C(7)H(5)O(3))(2)·4H(2)O, contains one-half of the complex cation with the Ni(II) ion located on an inversion center, a 3-hy-droxy-benzoate counter-anion and two uncoordinated water mol-ecules. Four water O atoms in the equatorial plane around the Ni(II) ion [Ni-O = 2.052 (2) and 2.079 (2) Å] form a slightly distorted square-planar arrangement, which is completed up to a distorted octa-hedron by the two N atoms [Ni-N = 2.075 (3) Å] from two isonicotinamide ligands. In the anion, the carboxyl-ate group is twisted from the attached benzene ring by 8.8 (3)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O-H⋯O and N-H⋯O hydrogen bonds, consolidates the crystal packing, which also exhibits π-π inter-actions between the benzene and pyridine rings, with centroid-centroid distances of 3.455 (2) and 3.621 (2) Å, respectively.

| S-EPMC3274920 | biostudies-literature

Disodium tetra-aqua-bis(sulfato)iron(II).

Project description:In the title compound, [FeNa(2)(SO(4))(2)(H(2)O)(4)], the Fe(2+) cation is situated on a centre of inversion and is hexa-coordinated by four O atoms from water mol-ecules and two O atoms from two sulfate anions in an octa-hedral geometry. The coordination environment of Na(+) comprises six O atoms in a more distorted octa-hedral arrangement, with Na-O distances between 2.368?(1) and 2.612?(1)?Å. The structure contains an extensive three-dimensional network of O-H?O hydrogen bonds.

| S-EPMC2960384 | 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