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Crystal structure of poly[[di-?₃-acetato-tetra-aqua-bis-(?₂-cyclo-hexane-1,4-di-carboxyl-ato)dilanth-an-um(III)] dihydrate].

ABSTRACT: The title compound, {[La₂(CH₃COO)₂(C₈H₁₀O₄)₂(H₂O)₄]·2H₂O} _n or [La₂(ac)₂(e,a-cis-1,4-chdc)₂(H₂O)₄]·2H₂O, where ac is acetate and 1,4-chdc is cyclo-hexane-1,4-di-carboxyl-ate anion, is a binuclear lanthanum(III) complex. Each metal atom is deca-coordinated by four O atoms from two distinct 1,4-chdc^2- ligands, four O atoms from three acetate groups and two O atoms from coordinated water mol-ecules to form a distorted bicapped square-anti-prismatic geometry. Two non-coordinated water mol-ecules are also present in the formula unit. The most remarkable feature of this compound is that it possesses a only cis conformation for cyclo-hexane-1,4-di-carb-oxy-lic acid, although the raw material consists of a mixture of cis and trans isomers. The ?₃-?²:?² coordination mode of the bridging acetate group and the flexible di-carboxyl-ate fragments of 1,4-chdc^2- results in the formation of infinite two-dimensional lanthanide-carboxyl-ate layers within the crystal structure. The directionality of strong inter-molecular O-H?O and weak C-H?O inter-actions provides robustness to the layers, which leads to the construction of a three-dimensional supra-molecular network. The crystal studied was refined as a two-component twin.

SUBMITTER: Drisya R

PROVIDER: S-EPMC5730254 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature

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Publications

Crystal structure of poly[[di-μ3-acetato-tetra-aqua-bis-(μ2-cyclo-hexane-1,4-di-carboxyl-ato)dilanth-an-um(III)] dihydrate].

Drisya R R Mol U S Soumya USS Chandran P R Satheesh PRS Sithambaresan M M Sudarsankumar M R MR

Acta crystallographica. Section E, Crystallographic communications 20171121 Pt 12

The title compound, {[La2(CH3COO)2(C8H10O4)2(H2O)4]·2H2O} n or [La2(ac)2(e,a-cis-1,4-chdc)2(H2O)4]·2H2O, where ac is acetate and 1,4-chdc is cyclo-hexane-1,4-di-carboxyl-ate anion, is a binuclear lanthanum(III) complex. Each metal atom is deca-coordinated by four O atoms from t ...[more]

PMID: 29250417

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Project description:The crystal structures of catena-poly[[μ-aqua-di-aqua-(μ3-2-methyl-propano-ato-κ4 O:O,O':O')calcium] 2-methyl-propano-ate dihydrate], {[Ca(C4H7O2)(H2O)3](C4H7O2)·2H2O} n , (I), catena-poly[[μ-aqua-di-aqua-(μ3-2-methyl-propano-ato-κ4 O:O,O':O')strontium] 2-methyl-propano-ate dihydrate], {[Sr(C4H7O2)(H2O)3](C4H7O2)·2H2O} n , (II), and catena-poly[[μ-aqua-di-aqua-(μ3-2-methyl-propano-ato-κ4 O:O,O':O')(calcium/strontium)] 2-methyl-propano-ate dihydrate], {[(Ca,Sr)(C4H7O2)(H2O)3](C4H7O2)·2H2O} n , (III), are related. (III) can be considered as an Sr-containing solid solution of (I), with Ca2+ and Sr2+ occupationally disordered in the ratio 0.7936 (16):0.2064 (16). (I)/(III) and (II) are homeotypic with different space groups of Pbca and Cmce, respectively. All the title crystal structures are composed of hydro-philic sheets containing the cations, carboxyl-ate groups as well as water mol-ecules. The hydro-phobic layers, which consist of 2-methyl-propano-ate chains, surround the hydro-philic sheets from both sides, thus forming a sandwich-like structure extending parallel to (001). The cohesion forces within these sheets are the cation-oxygen bonds and O-H⋯O hydrogen bonds of moderate strength. Stacking of these sandwiches along [001] is consolidated by van der Waals forces. The structures contain columns defined by the cation-oxygen inter-actions in which just one symmetry-independent 2-methyl-propano-ate anion is included, together with three water mol-ecules. These mol-ecules participate in an irregular coordination polyhedron composed of eight O atoms around the cation. Additional water mol-ecules as well as the second 2-methyl-propano-ate anion are not part of the coordination sphere. These mol-ecules are connected to the above-mentioned columns by O-H⋯O hydrogen bonds of moderate strength. In (II), the Sr2+ cation, two of the coordinating water mol-ecules and both anions are situated on a mirror plane with a concomitant positional disorder of the 2-methyl-propyl groups; the non-coordinating water mol-ecule also shows positional disorder of its hydrogen atom.

Dataset Information

Crystal structure of poly[[di-?₃-acetato-tetra-aqua-bis-(?₂-cyclo-hexane-1,4-di-carboxyl-ato)dilanth-an-um(III)] dihydrate].

Publications

Crystal structure of poly[[di-μ<sub>3</sub>-acetato-tetra-aqua-bis-(μ<sub>2</sub>-cyclo-hexane-1,4-di-carboxyl-ato)dilanth-an-um(III)] dihydrate].

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Dataset Information

Crystal structure of poly[[di-?3-acetato-tetra-aqua-bis-(?2-cyclo-hexane-1,4-di-carboxyl-ato)dilanth-an-um(III)] dihydrate].

Publications

Crystal structure of poly[[di-μ<sub>3</sub>-acetato-tetra-aqua-bis-(μ<sub>2</sub>-cyclo-hexane-1,4-di-carboxyl-ato)dilanth-an-um(III)] dihydrate].

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

Crystal structure of poly[[di-?₃-acetato-tetra-aqua-bis-(?₂-cyclo-hexane-1,4-di-carboxyl-ato)dilanth-an-um(III)] dihydrate].