Abstract
The title compound, octaaqua(hydrogendifluorido)dicopper(II) hexafluoridoaluminate dihydrate, was obtained under hydrothermal conditions. The structure is isotypic with that of the analogous FeIII compound, [Cu2(HF2)(H2O)8][FeF6]·2H2O. The coordination sphere of the CuII atom is formed by one F and three water O atoms at short distances < 2 Å and is augmented by two additional water O atoms at significantly longer distances, leading to a considerably distorted octahedral environment. By edge-sharing, these octahedra form dimeric [Cu2(HF2)(H2O)8]3+ units that are bonded to [AlF6]3− anions ( symmetry) and to crystal lattice water molecules via hydrogen bonds. Besides F—H⋯F interactions between the dimeric cationic units, O—H⋯F and O—H⋯O hydrogen bonds (both in part bifurcated) are observed.
Highlights
H atoms treated by a mixture of independent and constrained refinement Ámax = 0.44 e A À3 Ámin = À0.54 e A À3
The coordination sphere of the CuII atom is formed by one F and three water O atoms at short distances < 2 Aand is augmented by two additional water O atoms at significantly longer distances, leading to a considerably distorted octahedral environment
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BR2101)
Summary
Key indicators: single-crystal X-ray study; T = 293 K; mean (Cu–O) = 0.002 A; R factor = 0.026; wR factor = 0.072; data-to-parameter ratio = 15.5. R[F 2 > 2(F 2)] = 0.026 wR(F 2) = 0.072 S = 1.08 2013 reflections 130 parameters 10 restraints. Symmetry code: (i) Àx þ 1; Ày þ 1; Àz. The title compound, octaaqua(hydrogendifluorido)dicopper(II) hexafluoridoaluminate dihydrate, was obtained under hydrothermal conditions. The structure is isotypic with that of the analogous FeIII compound, [Cu2(HF2)(H2O)8][FeF6]Á2H2O. By edge-sharing, these octahedra form dimeric [Cu2(HF2)(H2O)8]3+ units that are bonded to [AlF6]3À anions (1 symmetry) and to crystal lattice water molecules via hydrogen bonds. Besides F—HÁ Á ÁF interactions between the dimeric cationic units, O—HÁ Á ÁF and O—HÁ Á ÁO hydrogen bonds (both in part bifurcated) are observed
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