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Poly[[tetradecakis(?-propionato)heptabarium] propionic acid monosolvate tetrahydrate].

ABSTRACT: The title compound, {[Ba7(C3H5O2)14]·0.946C3H6O2·4H2O}n, is represented by a metal–organic framework structure that is held together by Ba—O—Ba bonds, as well as by O—H?O hydrogen bonds of moderate strength. The structure comprises of four independent Ba2+ cations (one of which is situated on a twofold rotation axis), seven independent propionate and two independent water molecules. The bond-valence sums of all the cations indicate a slight overbonding. There is also an occupationally, as well as a positionally disordered propionic acid molecule present in the structure. Its occupation is slightly lower than the full occupation while the disordered molecules occupy two positions related by a rotation about a twofold rotation axis. In addition, the methyl group in the symmetry-independent propionic acid molecule is also disordered, and occupies two positions. Each propionic acid molecule coordinates to just one cation from a pair of symmetry-equivalent Ba2+ sites and is simultaneously bonded by an O—H?Opropionate hydrogen bond. This means that on a microscopic scale, the coordination number of the corresponding Ba2+ site is either 9 or 10. The methyl as well as hydroxy hydrogen atoms of the disordered propionic acid molecule were not determined.

SUBMITTER: Samolova E

PROVIDER: S-EPMC7001838 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

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(μ-2,2',2'',2'''-{[Pyrazine-2,3,5,6-tetra-yltetra-kis(methyl-ene)]tetra-kis(sulfanedi-yl)}tetra-acetato)bis-[aqua-nickel(II)] hepta-hydrate.

Project description:Reaction of the ligand 2,2',2'',2'''-{[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(sulfanedi-yl)}tetra-acetic acid (H4L1), with NiCl2 leads to the formation of a binuclear complex, (μ-2,2',2'',2'''-{[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(sulfanedi-yl)}tetra-acetato-κ5 O,S,N 1,S',O':κ5 O'',S'',N 4,S''',O''')bis[aqua-nickel(II)] hepta-hydrate, {[Ni2(C16H16N2O8S4)(H2O)2]·7H2O} (I). It crystallizes with two half mol-ecules in the asymmetric unit. The complete mol-ecules are generated by inversion symmetry, with the center of the pyrazine rings being located at crystallographic centres of inversion. The ligand coordinates two NiII ions in a bis-penta-dentate manner and the sixfold coordination sphere of each nickel(II) atom (NiS2O3N) is completed by a water mol-ecule. The complex crystallized as a hepta-hydrate. The binuclear complexes are linked by Owater-H⋯Ocarbon-yl hydrogen bonds, forming layers parallel to the (101) plane. This layered structure is additionally stabilized by weak C-H⋯O hydrogen bonds. Further O-H⋯O hydrogen bonds involving binuclear complexes and solvent water mol-ecules, together with weak C-H⋯S hydrogen bonds, link the layers to form a supra-molecular framework.

| S-EPMC9462308 | biostudies-literature

Penta-ammonium hepta-sodium bis-[penta-kis(μ(2)-oxido)deca-oxido-bis-(μ(5)-phosphato)penta-molybdenum(VI)] henicosa-hydrate.

Project description:The title compound, (NH(4))(5)Na(7)[Mo(5)P(2)O(23)](2)·21H(2)O, was prepared under atmospheric conditions in aqueous solution at room temperature. The structure contains the [Mo(5)P(2)O(23)](6-) heteropolyoxometallate anion, which has been previously reported a number of times with a variety of differing counter-cations. Each anion is built up of five MoO(6) octa-hedra sharing an edge and forming a ring which is closed by common corners of the terminal octa-hedra. The rings are closed on both sides by two asymmetric PO(4) tetra-hedra, sharing three corners with three MoO(6) octa-hedra. The anions are chiral and the two independent anions in the asymmetric unit were arbitarily chosen with the same chirality, but the centrosymmetric crystal contains both enanti-omers. The structure can alternatively be described as a succession of layers parallel to (101), formed by the [Mo(5)P(2)O(23)](6-) anions and linked by sodium chains. Water mol-ecules and ammonium ions fill the remaining space and ensure the cohesion through extensive N-H⋯O and O-H⋯O hydrogen bonding.

| S-EPMC2983582 | biostudies-literature

cyclo-Tetra-kis(μ-3-acetyl-4-methyl-1H-pyrazole-5-carboxyl-ato-κN,O:N,O)tetra-kis[aqua-copper(II)] tetra-deca-hydrate.

Project description:The title compound, [Cu(4)(C(7)H(6)N(2)O(3))(4)(H(2)O)(4)]·14H(2)O, a tetra-nuclear [2 × 2] grid-type complex with S4 symmetry, contains four Cu(II) atoms which are bridged by four pyrazole-carboxyl-ate ligand anions and are additionally bonded to a water molecule. Each Cu(II) atom is coordinated by two O atoms of the carboxyl-ate and acetyl groups, two pyrazole N atoms of doubly deprotonated 3-acetyl-4-methyl-1H-pyrazole-5-carb-oxy-lic acid and one O atom of a water mol-ecule. The geometry at each Cu(II) atom is distorted square-pyramidal, with the two N and two O atoms in the equatorial plane and O atoms in the axial positions. O-H⋯O hydrogen-bonding interactions additionally stabilize the structure. One of the uncoordinated water molecules shows half-occupancy.

| S-EPMC3200935 | biostudies-literature

Tetra-kis(dihydrogen pefloxacinium) di-μ(2)-chlorido-bis-[tetra-chloridobismuthate(III)] tetra-chloride octa-hydrate.

Project description:The title compound {systematic name: tetra-kis[4-(3-carb-oxy-1-ethyl-6-fluoro-4-hydroxonio-1,4-dihydro-7-quinol-yl)-1-meth-yl-piperazin-1-ium] di-μ(2)-chlorido-bis-[tetra-chlorido-bismuth-ate(III)] tetra-chloride octa-hydrate}, (C(17)H(22)FN(3)O(3))(4)[Bi(2)Cl(10)]Cl(4)·8H(2)O, is composed of edge-shared centrosymmetric dinuclear [Bi(2)Cl(10)](4-) anions, Cl(-) anions, dihydrogen pefloxacinium cations and water mol-ecules. The Bi(III) coordination polyhedron is a distorted octa-hedron. There are four short terminal Bi-Cl bonds [2.5037 (10)-2.6911 (7) Å] and two longer bridging bonds [2.8834 (8) and 3.0687 (9) Å] in each octa-hedron. Two sets of chloride ions and water mol-ecules are disordered over the same sites with site occupancies of 1/3 and 2/3, respectively. Anions, cations and water mol-ecules are linked by O-H⋯O, O-H⋯Cl and N-H⋯Cl hydrogen bonds, forming a three-dimensional framework. There are also π-π stacking inter-actions between quinoline ring systems [centroid-centroid distance = 3.575 (1) Å].

| S-EPMC2961801 | biostudies-literature

Triammonium hexa-hydroxidoocta-deca-oxidohexa-molybdogallate(III) hepta-hydrate.

Project description:The title compound, (NH(4))(3)[GaMo(6)(OH)(6)O(18)]·7H(2)O, contains two centrosymmetric GaMo(6) B-type Anderson cluster units consisting of central GaO(6) octa-hedra surrounded by a hexa-gonal assembly of MoO(6) edge-sharing octa-hedra. Like other B-type Anderson clusters, where the central Mo atom is substituted with a di- or trivalent metal ion, the central six μ(3)-oxido bridges are protonated. The average Ga-O bond length is 1.97 (1) Å, whereas the average Mo-O distances are 2.29 (2), 1.94 (1) and 1.709 (5) Å, respectively, for Mo-(μ(3)-OH), Mo-(μ(2)-O) and Mo=O bonds. In the crystal structure, the Ga(μ(3)-OH)(6)Mo(6)O(18) (3-) polyanionic clusters are surrounded by NH(4) (+) cations and solvent water mol-ecules, forming an extended network of hydrogen bonds.

| S-EPMC2960397 | biostudies-literature

meso-5,10,15,20-Tetra-kis(4-hy-droxy-3-meth-oxy-phen-yl)porphyrin propionic acid monosolvate.

Project description:In the title compound, C(48)H(38)N(4)O(8)·C(3)H(6)O(2), the porphyrin mol-ecule is centrosymmetric. The propionic acid solvent mol-ecule is disordered over two sets of sites with equal occupancy factors. The porphyrin central core is almost planar, with an r.m.s. deviation of the fitted atoms of 0.045 Å. The substituent benzene rings make dihedral angles of 70.37 (4) and 66.95 (4)° with respect to the porphyrin core plane. The crystal structure is stabilized by an inter-esting network of hydrogen bonds. Porphyrin mol-ecules are connected by O-H⋯O hydrogen bonds creating ribbons running along the [101] direction. Weak C-H⋯O hydrogen bonds connect separate mol-ecular ribbons in the [110] direction, creating (-111) layers. Intra-molecular N-H⋯N hydrogen bonds also occur. The propionic acid molecules are connected by pairs of -H⋯O hydrogen bonds, creating dimers.

| S-EPMC3435825 | biostudies-literature

Poly[[tetra-aqua-tetra-kis-[μ(3)-5-(pyridine-4-carboxamido)-isophthalato]cobalt(II)dierbium(III)] tetra-hydrate].

Project description:In the centrosymmetric polymeric title compound, {[CoEr(2)(C(14)H(8)N(2)O(5))(4)(H(2)O)(4)]·4H(2)O}(n), the Er(III) cation has a coordination number of eight and is surrounded by seven carboxyl-ate O atoms from four 5-(pyridine-4-carboxamido)-isophthalate (L) ligands and one water mol-ecule, forming a distorted square-anti-prismatic arrangement. The Co(II) cation is located on an inversion center and is coordinated by two pyridine N atoms, two carboxyl-ate O atoms and two water mol-ecules in a distorted octa-hedral geometry. The asymmetric unit contains two anionic L ligands. One bridges two Er(III) cations and one Co(II) cation through two carboxyl-ate groups and one pyridine N atom, while the other bridges two Er(III) cations and one Co(II) cation through two carboxyl-ate groups. Extensive O-H⋯O, O-H⋯N and N-H⋯O hydrogen-bonding inter-actions are present in the crystal, involving all uncoordinated water mol-ecules and the uncoordinated pyridine N atom of one of the ligands bonded to an adjacent coordinated water mol-ecule. The title compound is isotypic with the gadolinium analogue.

| S-EPMC3246915 | biostudies-literature

Poly[[tetra-aqua-tetra-kis-[μ(3)-5-(pyridine-4-carboxamido)-isophthalato]-cobalt(II)-diholmium(III)] tetra-hydrate].

Project description:In the centrosymmetric polymeric title compound, {[CoHo(2)(C(14)H(8)N(2)O(5))(4)(H(2)O)(4)]·4H(2)O}(n), the Ho(III) ion is coordinated by one water mol-ecule and four 5-(pyridine-4-carboxamido)-isophthalate (L) ligands in a distorted square-anti-prismatic arrangement. The Co(II) ion, located on an inversion center, is coordinated by two pyridine N atoms, two carboxyl-ate O atoms and two water mol-ecules in a distorted octa-hedral geometry. One L ligand bridges two Ho ions and one Co ion through two carboxyl-ate groups and one pyridine N atom. The other L ligand bridges two Ho ions and one Co ion through two carboxyl-ate groups, while the uncoordinated pyridine N atom accepts a hydrogen bond from an adjacent coordinated water mol-ecule. Extensive O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonding is present in the crystal.

| S-EPMC3246991 | biostudies-literature

Bis{[amino-(iminium-yl)meth-yl]urea} tetra-kis-{2-[(di-methyl-amino)(iminium-yl)meth-yl]guanidine} di-μ6-oxido-tetra-μ3-oxido-tetra-deca-μ2-oxido-octa-oxidodeca-vanadium(V) tetra-hydrate.

Project description:The title compound, (C4H12N5)4(C2H7N4O)2[V10O28]·4H2O, is a by-product obtained by reacting ammonium metavanadate(V), metformin hydro-chloride and acetic acid in the presence of sodium hypochlorite, at pH = 5. The crystal structure comprises a deca-vanadate(V) anion (V10O28)6- lying on an inversion centre in space group P , while cations and solvent water mol-ecules are placed in general positions, surrounding the anion, and forming numerous N-H⋯O and O-H⋯O hydrogen bonds. Metforminium (C4H12N5)+ and guanylurea (C2H7N4O)+ cations display the expected shape. Inter-estingly, in physiology the latter cation is known to be the main metabolite of the former one. The reported structure thus supports the role of sodium hypochlorite as an oxidizing reagent being able to degrade metformin hydro-chloride to form guanylurea.

| S-EPMC9462036 | biostudies-literature

catena-Poly[[[diaqua-lanthanum(III)]-tetra-kis[μ-N-(4-acetamido-phenyl-sulfon-yl)-glycinato]-[diaqua-lanthanum(III)]-bis-[μ-N-(4-acetamido-phenyl-sulfon-yl)-glycinato]] 4,4'-bipyridine disolvate tetra-deca-hydrate].

Project description:In the title compound, {[La(2)(C(10)H(11)N(2)O(5)S)(6)(H(2)O)(4)]·2C(10)H(8)N(2)·14H(2)O}(n), the La(III) ions are in a slightly distorted bicapped trigonal prismatic geometry, and are linked by six carboxyl-ate groups in a syn-syn bidentate bridging fashion to form a one-dimensional inorganic-organic alternating linear chain. These polymeric chains generate microchannels extending along [100], and these cavities are occupied by discrete tetra-deca-meric water clusters, which inter-act with their surroundings and finally furnish the three-dimensional supra-molecular network via 15 O-H⋯O, one O-H⋯S, two O-H⋯N and six N-H⋯O classical hydrogen bonds. 4,4-Bipyridine acts as an inserting component and hydrogen-bond acceptor, and it is a nonplanar mol-ecule with a dihedral angle of 33.12 (13)° between the pyridine rings. Owing to the numerous classical hydrogen bonds, the observed weak inter-molecular C-H⋯O, C-H⋯π and π-π stacking inter-actions can be neglected with regard to stabilizing the network.

| S-EPMC2959705 | biostudies-literature