Information card for entry 4331310

Structure parameters

• Formula: H20 Lu Na5 O42 Pd12 Se8
• Calculated formula: Lu Na2.66667 O36.88 Pd12 Se8
• SMILES: [Lu]1234567[O]89[Pd]%10%11[O]%121[Pd]1%13[O]=[Se](O%11)O[Pd]%11%12[O]%124[Pd]4%14[O]%152[Pd]2%16[O]31[Pd]1([O]=[Se](O%16)O%13)[O]36[Pd]68[O]=[Se](O%10)O[Pd]89[O]95[Pd]%12([O]=[Se](O%14)O%11)O[Se](=[O][Pd]59[O]97[Pd]3([O]=[Se](O6)O1)O[Se](O5)=[O][Pd]%159O[Se](=[O]2)O4)O8.[Na+].[Na+].[Na+].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: 15.0155 ± 0.0009 Å
• b: 15.0155 ± 0.0009 Å
• c: 15.0155 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3385.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 200
• Hermann-Mauguin space group symbol: P m -3
• Hall space group symbol: -P 2 2 3
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No