Information card for entry 2021262

Structure parameters

• Chemical name: Sodium aqua tris[tetraaqua(μ-4-hydroxypyridine-2,6-dicarboxylato)praseodymium(III)] silicododecatungstate dodecahydrate
• Formula: C21 H53 N3 Na O80 Pr3 Si W12
• Calculated formula: C21 H53.0016 N3 Na O79.9999 Pr3 Si W12
• 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: 18.119 ± 0.003 Å
• b: 18.119 ± 0.003 Å
• c: 21.078 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5992.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0357
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes