Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Smith G

PROVIDER: S-EPMC3629491 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Smith Graham G

Acta crystallographica. Section E, Structure reports online 20130316 Pt 4

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 structur ...[more]

PMID: 23634009

Similar Datasets

Tetra-kis(?(2)-2-methyl-3,5-dinitro-benzoato-?O: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 ?-? 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

Tetra-aqua-bis(4-formyl-benzoato-?O)cobalt(II) tetra-hydrate.

Project description:The Co(II) atom in the title compound, [Co(C(8)H(5)O(3))(2)(H(2)O)(4)]·4H(2)O, which exists in an all-trans octa-hedral coordination geometry, lies on a center of inversion. The coordinated and uncoordinated water mol-ecules engage in extensive hydrogen-bonding inter-actions, forming a three-dimensional hydrogen-bonded network.

| S-EPMC2960768 | biostudies-literature

catena-Poly[[[diaqua-cadmium(II)]-bis-[?-3,5-bis-(isonicotinamido)benzoato]] tetra-hydrate].

Project description:The title compound, {[Cd(C(19)H(13)N(4)O(4))(2)(H(2)O)(2)]·4H(2)O}(n) or {[Cd(BBA)(2)(H(2)O)(2)]·4H(2)O}(n), where BBA is 3,5-bis-(iso-nicotin-amido)-benzoate, is isotypic with its Mn isologue [Chen et al. (2009 ?). J. Coord. Chem.62, 2421-2428]. The cation sits on a twofold axis and is six-coordinated in a slightly distorted octa-hedral geometry; the polyhedra are linked into zigzag chains, which are further connected by N-H?O, O-H?O and O-H?N hydrogen bonds as well as ?-? inter-actions [centroid-centroid distance of 3.639?(2)?Å], giving a three-dimensional supra-molecular framework.

| S-EPMC2983169 | biostudies-literature

Bis(?-3,5-dinitro-benzoato-?O:O)bis-(?-3,5-dinitro-benzoato)-?O,O:O;?O:O,O-bis-[(3,5-dinitro-benzoato-?O,O)(1,10-phenanthroline-?N,N)dysprosium(III)].

Project description:In the binuclear title complex, [Dy(2)(C(7)H(3)N(2)O(6))(6)(C(12)H(8)N(2))(2)], the Dy(III) ions exhibit a distorted monocapped square-anti-prismatic geometry and are coordinated by seven O atoms of four 3,5-dinitrobenzoate (DNBA) anions and two N atoms of a phenanthroline ligand. The carboxylate groups of the DNBA anions exhibit three coordination modes: bidentate chelating, bidentate chelating-bridging and tridentate chelating-bridging. The center of the mol-ecule is located on a crystallographic center of inversion.

| S-EPMC3050390 | biostudies-literature

Aqua-(2,2'-bipyridine-κN,N')(3,5-dinitro-benzoato-κO)copper(II) tetra-hydro-furan monosolvate.

Project description:The title complex, [Cu(C(7)H(3)N(2)O(6))(2)(C(10)H(8)N(2))(H(2)O)]·C(4)H(8)O, features a penta-coordinate Cu(II) atom bound by two monodentate carboxyl-ate ligands, a bidentate 2,2'-bipyridine mol-ecule [dihedral angle between pyridine rings = 5.0 (2)°] and a water mol-ecule. The resulting N(2)O(3) donor set defines a distorted square-pyramidal geometry with the coordinated water mol-ecule in the apical position. In the crystal, the presence of O-H(w)⋯O(c) (w = water and c = carbon-yl) hydrogen bonding leads to the formation of a supra-molecular chain propagating along the c axis, which associates into a double chain via C-H⋯ O and π-π contacts between pyridyl rings [centroid-centroid distance = 3.527 (3) Å]. The solvent mol-ecules, which are disordered over two orientations in a 0.678 (11):0.322 (11) ratio, occupy voids defined by the complex mol-ecules and are held in place via C-H⋯O inter-actions.

| S-EPMC3008109 | biostudies-literature

Bis(3,5-dinitro-benzoato-?O)tetra-methano-lcobalt(II).

Project description:The Co(II) atom (site symmetry ) in the title complex, [Co(C(7)H(3)N(2)O(6))(2)(CH(3)OH)(4)], exists within an octa-hedral O(6) donor set defined by two O-monodentate 3,5-dinitro-benzoate anions and four methanol O atoms. An intra-molecular O(m)-H?O(c) (m = methanol and c = carbon-yl) hydrogen bond leads to the formation of an S(6) ring. In the crystal, centrosymmetrically related mol-ecules associate via further O(m)-H?O(c) hydrogen bonds, leading to linear supra-molecular chains propagating along the a-axis direction.

| S-EPMC2983864 | biostudies-other

Bis[tetra-aqua-(1,10-phenanthroline-?N,N')cobalt(II)] hexa-aqua-cobalt(II) bis-[3,5-bis-(carboxyl-atometh-oxy)benzoate] tetra-hydrate.

Project description:The title compound, [Co(C(12)H(8)N(2))(H(2)O)(4)](2)[Co(H(2)O)(6)](C(11)H(7)O(8))(2)·4H(2)O, was obtanied by the reaction of cobalt acetate with 3,5-bis-(carb-oxy-meth-oxy)benzoic acid and 1,10-phenanthroline. The asymmetric unit contains one tetra-aqua-(1,10-phenanthroline)cobalt(II) cation, one half of a hexa-aqua-cobalt(II) cation that is completed by inversion symmetry, one 3,5-bis-(carboxyl-atometh-oxy)benzoate trianion and two lattice water mol-ecules. The two Co(II) atoms each show a slightly distorted octa-hedral coordination (CoO(6) and CoO(4)N(2)). The cations, anions and lattice water mol-ecules are linked by an intricate network of O-H?O hydrogen bonds into a three-dimensional structure.

| S-EPMC3011475 | biostudies-literature

Tetra-aqua-bis-(tetra-zolido-?N)magnesium.

Project description:In the crystal structure of the title compound, [Mg(CHN(4))(2)(H(2)O)(4)], the Mg(II) atom is six-coordinated by two N atoms from two tetra-zolide anions and four O atoms from four coordinated water mol-ecules in a slightly distorted octa-hedral geometry. The Mg atom is located on centres of inversion whereas the tetra-zolide anion and the water mol-ecules occupy general positions. The crystal packing is stabilized by intermolecular O-H?N hydrogen bonding between the tetra-zolide anions and the coordinated water mol-ecules.

| S-EPMC3007222 | biostudies-literature

Poly[(?-3,5-dinitro-benzoato)(?-3,5-dinitro-benzoic acid)rubidium].

Project description:The asymmetric unit of the title compound, [Rb(C(7)H(3)N(2)O(6))(C(7)H(4)N(2)O(6))](n), comprises an Rb(+) cation, a 3,5-dinitro-benzoate anion and a 3,5-dinitro-benzoic acid ligand. The Rb(+) cation is nine-coordinated by O atoms from four 3,5-dinitro-benzoate anions and three neutral 3,5-dinitro-benzoic acid ligands. The metal atom is firstly linked by four bridging carboxyl groups, forming a binuclear motif, which is further linked by the nitro groups into a two-dimensional framework along the [110] direction. A short O-H?O hydrogen bond between two adjacent carboxy/carboxylate groups occurs.

| S-EPMC3212130 | biostudies-literature

Tetra-aqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-?N]manganese(II) deca-hydrate.

Project description:In the title compound, [Mn(C(9)H(6)N(3)O(2))(2)(H(2)O)(4)]·10H(2)O, the Mn(II) ion is coordinated by two N atoms from two 4-(4H-1,2,4-triazol-4-yl)benzoate ligands and four water mol-ecules in a distorted octa-hedral geometry. The Mn(II) ion and two coordinated water mol-ecules lie on a twofold rotation axis. The water mol-ecules are involved in O-H?N and O-H?O hydrogen bonds with the triazole N atoms and carboxyl-ate O atoms, yielding a three-dimensional supra-molecular network. ?-? inter-actions between the benzene rings [centroid-centroid distance = 3.836?(9)?Å] are observed.

| S-EPMC3212150 | 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