Information card for entry 4331309

Structure parameters

• Formula: H26 Na6 O45 Pd12 Se8 Zn
• Calculated formula: Na5 O41 Pd12 Se8 Zn
• SMILES: [O]123[Zn]456789[O]%10%11[Pd]%12%13[O]%144[Pd]42O[Se]2=[O][Pd]%153[O]35[Pd]5%16[O]%177[Pd]7%18[O]6([Pd]6(O2)O[Se](O7)=[O]6)[Pd]%101O[Se](=[O]%13)O[Pd]1%11[O]29[Pd]6([O]98[Pd]%14(O[Se](=[O][Pd]39O[Se](=[O]%15)O%16)O6)O[Se](=[O]4)O%12)O[Se](=[O]1)O[Pd]%172O[Se](=[O]5)O%18.[Na+].[Na+].O.[Na+].O.O.[Na+].O.O.O.O.O.[Na+].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: 18.9183 ± 0.0011 Å
• b: 12.9759 ± 0.0007 Å
• c: 18.9534 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4652.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No