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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.

ABSTRACT: 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.

SUBMITTER: Malinkin S

PROVIDER: S-EPMC3200935 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Poly[[tetra-deca-kis-(μ-propionato)hepta-barium] propionic acid monosolvate tetra-hydrate].

Project description: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 mol-ecules. 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 mol-ecule present in the structure. Its occupation is slightly lower than the full occupation while the disordered mol-ecules occupy two positions related by a rotation about a twofold rotation axis. In addition, the methyl group in the symmetry-independent propionic acid mol-ecule is also disordered, and occupies two positions. Each propionic acid mol-ecule 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 hy-droxy hydrogen atoms of the disordered propionic acid mol-ecule were not determined.

| S-EPMC7001838 | 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

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

cyclo-Tetra-μ-malato-κO,O',O'':O'''-tetra-kis[bis-(1H-benzimidazole-κN)cobalt(II)] eicosa-hydrate.

Project description:The title compound, [Co(4)(C(4)H(4)O(5))(4)(C(7)H(6)N(2))(8)]·20H(2)O, consists of tetra-nuclear Co(II) complexes and disordered uncoordinated water mol-ecules. The tetra-meric complex mol-ecule has symmetry. While two benzimidazole mol-ecules and a tridentate malate dianion coordinate a Co(II) ion, the carboxylate O atom from an adjacent malate dianion bridges the Co(II) ions to complete a distorted octa-hedral coordination geometry. The tridentate malate dianion chelates the Co(II) ion, and the chelate six- and five-membered rings show half-chair and envelope configurations, respectively. A face-to-face separation of 3.494 (9) Å between parallel benzimidazole ligands indicates the existence of π-π stacking between adjacent complexes. The crystal structure also involves N-H⋯O and O-H⋯O hydrogen bonds.

| S-EPMC2960982 | biostudies-literature

Poly[tetra-deca-aqua-tetra-kis-(?(3)-1H-imidazole-4,5-dicarboxyl-ato)tetra-?(3)-sulfato-cobalt(II)hexa-gadolinium(III)].

Project description:The asymmetric unit of the title compound, [CoGd(6)(C(5)H(2)N(2)O(4))(4)(SO(4))(6)(H(2)O)(14)](n), contains a Co(II) ion (site symmetry [Formula: see text]), three Gd(III) ions, two imidazole-4,5-dicarboxyl-ate ligands, three SO(4) (2-) anions, and seven coordinated water mol-ecules. The Co(II) ion is six-coordinated by two O atoms from water mol-ecules, two O atoms and two N atoms from two imidazole-4,5-dicarboxyl-ate ligands, giving a slightly distorted octa-hedral geometry. The Gd(III) ions exhibit three types of coordination environments. One Gd ion is eight-coordinated in a bicapped trigonal-prismatic geometry by four O atoms from two imidazole-4,5-dicarboxyl-ate ligands, two O atoms from two SO(4) (2-) anions and two coordinated water mol-ecules. The other Gd ions are nine-coordinated in a tricapped trigonal-prismatic geometry; one of these Gd ions is bonded to four O atoms from two imidazole-4,5-dicarboxyl-ate ligands, three O atoms from three SO(4) (2-) anions and two water O atoms and the other Gd ion is coordinated by one O atom and one N atom from one imidazole-4, 5-dicarboxyl-ate ligand, five O atoms from three SO(4) (2-) anions as well as two coordinated water mol-ecules. These metal coordination units are connected by bridging imidazole-4,5-dicarboxyl-ate and sulfate ligands, generating a three-dimensional network. The crystal structure is further stabilized by N-H?O, O-H?O, and C-H?O hydrogen-bonding inter-actions between water mol-ecules, SO(4) (2-) anions, and imidazole-4,5-dicarboxyl-ate ligands.

| S-EPMC3212143 | biostudies-literature

catena-Poly[[[tetra-kis-(4-methyl-pyridine-κN)copper(II)]-μ-sulfato-κO:O'] 4.393-hydrate].

Project description:The structure of the title compound, {[Cu(SO(4))(C(6)H(7)N)(4)]·4.393H(2)O}(n), consists of Cu(2+) ions surrounded in a square-planar fashion by 4-methyl-pyridine ligands, forming two crystallographically independent Cu{H(3)C(C(5)H(4)N)}(4) units that are both located on crystallographic inversion centers. The Cu(4-methyl-pyridine)(4) units are, in turn, connected with each other via bridging sulfate anions, leading to the formation of infinite [Cu{H(3)C(C(5)H(4)N)}(4)SO(4)](n) zigzag chains along [001]. The completed coordination spheres of the Cu(2+) ions are slightly distorted octa-hedral. The axial Cu-O bonds are elongated [average length = 2.42 (4) Å] compared to the equatorial Cu-N bonds [average length = 2.043 (2) Å]. The inter-stitial space between the chains is filled with uncoordinated water mol-ecules that consolidate the structure through O-H⋯O hydrogen bonding. One of the five crystallographically independent solvent water mol-ecules is partially occupied with an occupancy factor of 0.396 (4). Due to hydrogen bonding between symmetry-equivalent water mol-ecules across inversion centers, several of the water H atoms are disordered in 1:1 ratios over mutually exclusive positions. The crystal under investigation was found to be non-merohedrally twinned in a 0.789 (1):0.211 (1) ratio by a 180° rotation around the reciprocal b axis.

| S-EPMC3051987 | biostudies-literature

cyclo-Tetra-kis(?-naphthalene-1,8-dicarboxyl-ato)tetra-kis-[diaqua-(2,2'-bipyridine)-manganese(II)] tetra-hydrate.

Project description:In the title centrosymmetric tetra-nuclear complex, [Mn(4)(C(12)H(6)O(4))(4)(C(10)H(8)N(2))(4)(H(2)O)(8)]·4H(2)O, two independent Mn(II) ions are coordinated in a slightly disorted octa-hedral environment by two aqua ligands, two naphthalene-1,8-dicarboxyl-ate (1,8-nap) ligands and one bis-chelating 2,2'-bipyridine (2,2'-bipy) ligand. In the crystal, mol-ecules are linked by inter-molecular O-H?O hydrogen bonds into chains along [100]. These chains are further linked by weak ?-? inter-actions with centroid-centroid distances in the range of 3.609?(2)-3.758?(1)?Å, forming a three-dimensional supra-molecular network.

| S-EPMC3011697 | biostudies-literature

Poly[[dodeca-aqua-bis-(?(3)-pyridine-2,6-dicarboxyl-ato)tetra-kis-(?(2)-pyridine-2,6-dicarboxyl-ato)tri-calciumdieuropium(III)] 10.5-hydrate].

Project description:In the title compound, {[Ca(3)Eu(2)(C(7)H(3)NO(4))(6)(H(2)O)(12)]·10.5H(2)O}(n), the Eu(III) ion is nine-coordinated by three tridentate pyridine-2,6-dicarboxyl-ate (PDA) ligands, forming a [Eu(PDA)(3)](3-) building block. The Ca(2+) ions adopt two types of coordination geometries. One Ca(2+) ion, lying on a twofold rotation axis, is eight-coordinated by four carboxyl-ate O atoms from four PDA ligands and four water mol-ecules, and the other two Ca(2+) ions, each lying on an inversion center, are six-coordinated by two carboxyl-ate O atoms from two PDA ligands and four water mol-ecules. The carboxyl-ate groups bridge the Eu(III) and Ca(2+) ions into a three-dimensional porous framework, with channels extending along [010] and [001] in which lattice water mol-ecules are located. Two of the lattice water mol-ecules are disordered over two sets of sites with equal occupancy and one water mol-ecule is 0.25-occupied. Numerous O-H?O hydrogen bonds involving the water mol-ecules and carboxyl-ate O atoms are present.

| S-EPMC3344405 | biostudies-literature

(μ-Ethane-1,1,2,2-tetra-carboxyl-ato)bis-[tetra-aqua-manganese(II)].

Project description:In the centrosymmetric title molecule, [Mn(2)(C(6)H(2)O(8))(H(2)O)(8)], the Mn(II) atom is in an octa-hedral environment coordinated by six O-atom donors from water mol-ecules and ethane-1,1,2,2-tetra-carboxyl-ate ligands. The crystal structure features a three-dimensional hydrogen-bonding network based on a strong and distinctive pattern of O-H⋯O hydrogen-bonding inter-actions.

| S-EPMC3099957 | biostudies-literature

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