Information card for entry 2021261

Structure parameters

• Chemical name: Sodium tris[triaqua(μ-1,10-phenanthroline-2,9-dicarboxylato)dysprosium(III)] silicododecatungstate dodecahydrate
• Formula: C42 H18 Dy3 N6 Na O73.5 Si W12
• Calculated formula: C42 H18 Dy3 N6 Na O73.5 Si W12
• SMILES: C12[O]([Na]34([OH2])([OH2])[OH2])[Dy]5678([OH2])([OH2])[n]9c(ccc%10c9c9c(cc%10)ccc([n]69)C(=O)O5)C(=[O]8)[O]3[Dy]3568([OH2])([OH2])[n]9c(ccc%10c9c9c(cc%10)ccc([n]39)C(=O)O6)C(=[O]8)[O]4[Dy]34([n]6c1ccc1c6c6c(cc1)ccc([n]36)C(=O)O4)([O]=2)([OH2])([OH2])[O]=[W]1234O[W]689(=O)O[W]%10%11%12(=O)O[W]%13%14%15(=O)[O]%16%10[Si]%10%17[O]16[W](O8)(=O)(O%15)(O2)O[W]12(O%13)(=O)O[W]68%13(=O)O[W]%15%18(O[W]%16(=O)(O%11)(O%14)O6)(=O)O[W]6(O9)(=O)(O%12)[O]%10%15[W](O%18)(O6)(=[O]5)(O4)O[W](O3)(O1)([O]28%17)(O%13)=[O]7.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW~12~O~40~]^4{-^}: a synthetic, structural and computational investigation
• Authors of publication: Derakhshanrad, Shadi; Mirzaei, Masoud; Najafi, Atefeh; Ritchie, Chris; Bauzá, Antonio; Frontera, Antonio; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 20.3334 ± 0.0003 Å
• b: 20.3334 ± 0.0003 Å
• c: 18.7836 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6725.58 ± 0.18 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No