Abstract
The asymmetric unit of the title compound, {[CaPd{CH3OHC(PO3)2}(H2O)5]·5/3H2O}n, consists of one half of the complex [Pd{CH3OHC(PO3)2}]2− anion (point group symmetry m..), one Ca2+ cation [site symmetry (.2.)] that is surrounded by three water molecules (one of which is on the same rotation axis) and by three disordered lattice water molecules. The anions form a trinuclear metallocycle around a crystallographic threefold rotation axis. The cations are related by a twofold rotation axis to form a [Ca2(H2O)10]2+ dimer. The slightly distorted square-planar coordination environment of the PdII atoms in the complex anions is formed by O atoms of the bidentate chelating phosphonate groups of the 1-hydroxyethylidene-1,1-diphosphonate ligands. In the crystal, cations are bound to anions through —Ca—O—P—O— bonds, as well as through O—H⋯O hydrogen bonds, resulting in a three-dimensional polymer. The structure is completed by five disordered solvent molecules localized in cavities within the framework.
Highlights
{[CaPd{CH3OHC(PO3)2}(H2O)5]5/3H2O}n, consists of one half of the complex [Pd{CH3OHC(PO3)2}]2 anion, one Ca2+ cation [site symmetry (.2.)] that is surrounded by three water molecules and by three disordered lattice water molecules
The cations are related by a twofold rotation axis to form a [Ca2(H2O)10]2+
H atoms treated by a mixture of independent and constrained refinement max = 0.56 e Å3
Summary
V.I. Vernadsky Institute of General and Inorganic Chemistry of Ukraine, National. Taras Shevchenko National University, Department of Inorganic Chemistry, Volodymyrska str. Key indicators: single-crystal X-ray study; T = 296 K; mean (Pd–O) = 0.003 Å; Hatom completeness 84%; disorder in main residue; R factor = 0.031; wR factor =. {[CaPd{CH3OHC(PO3)2}(H2O)5]5/3H2O}n, consists of one half of the complex [Pd{CH3OHC(PO3)2}]2 anion (point group symmetry m..), one Ca2+ cation [site symmetry (.2.)] that is surrounded by three water molecules (one of which is on the same rotation axis) and by three disordered lattice water molecules. The anions form a trinuclear metallocycle around a crystallographic threefold rotation axis. The cations are related by a twofold rotation axis to form a [Ca2(H2O)10]2+. The slightly distorted square-planar coordination environment of the PdII atoms in the complex anions is formed by O atoms of the bidentate chelating phosphonate groups of the 1-hydroxyethylidene-1,1-diphosphonate ligands. The structure is completed by five disordered solvent molecules localized in cavities within the framework
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