Information card for entry 4331301

Structure parameters

• Formula: C48 H114 As8 Na6 O69 Pd12 Zn
• Calculated formula: C48 H40 As8 Na2 O59 Pd12 Zn
• SMILES: O.O.O.O.[Pd]123[O]4([Zn]56789%10%11)[Pd]%12%13[O]5%14[Pd]5%15[O]6%16[Pd]6%17[O]7%18[Pd]4([O]=[As](c4ccccc4)(O1)O%12)O[As](=[O]6)(c1ccccc1)O[Pd]1%18[O]48[Pd]67[O]89[Pd]9([O]=[As](c%12ccccc%12)(O[Pd]8%16O[As](=[O]5)(c5ccccc5)O%17)O6)[O]5%11[Pd]6([O]2%10[Pd]4([O]=[As](c2ccccc2)(O3)O6)O[As](=[O]7)(c2ccccc2)O1)[O]=[As](c1ccccc1)(O[Pd]5%14O[As](=[O]%13)(c1ccccc1)O%15)O9.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Polyoxopalladates Encapsulating 8-Coordinated Metal Ions, [MO8PdII12L8]n- (M = Sc3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, Lu3+; L = PhAsO32-, PhPO32-, SeO32-)
• Authors of publication: Maria Barsukova-Stuckart; Natalya V. Izarova; Ryan A. Barrett; Zhenxing Wang; Johan van Tol; Harold W. Kroto; Naresh S. Dalal; Pablo Jiménez-Lozano; Jorge J. Carbó; Josep M. Poblet; Marc S. von Gernler; Thomas Drewello; Pedro de Oliveira; Bineta Keita; Ulrich Kortz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13214 - 13228
• a: 15.8285 ± 0.0011 Å
• b: 15.8285 ± 0.0011 Å
• c: 25.034 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6272.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.328
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No