Information card for entry 4331295

Structure parameters

• Formula: C48 H82 As8 Na5 O53 Pd12 Sc
• Calculated formula: C48 H40 As8 O57.8 Pd12 Sc
• SMILES: [Sc]1234567[O]89[Pd]%10%11O[As]%12(=[O][Pd]%138[O]83[Pd]3%14O[As](=[O][Pd]%158[O]81[Pd]1%16[O]%174[Pd]4%18[O]=[As](c%19ccccc%19)(O[Pd]%19([O]=[As](c%20ccccc%20)(O[Pd]%20([O]=[As]%21(c%22ccccc%22)O[Pd]%17([O]7%20[Pd]7([O]%172[Pd]8(O[As](=[O][Pd]9%17O%12)(c2ccccc2)O7)[O]=[As](c2ccccc2)(O1)O%15)O%21)[O]=[As](c1ccccc1)(O%16)O%18)[O]5%10%19)O%11)[O]634)O%14)(c1ccccc1)O%13)c1ccccc1.O.O.O.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: 15.8178 ± 0.0014 Å
• b: 15.8178 ± 0.0014 Å
• c: 24.962 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6245.6 ± 1.1 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: 0.0635
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No