Information card for entry 4331308

Structure parameters

• Formula: Cu H24 Na6 O44 Pd12 Se8
• Calculated formula: Cu Na3.5 O37 Pd12 Se8
• SMILES: [Cu]1234567[O]89[Pd]%10%11[O]%121[Pd]1%13[O]%142[Pd]2%15[O]=[Se](O%13)O[Pd]%13%14[O]%147[Pd]7%16[O]%176[Pd]6%18[O]%195[Pd]5([O]%204[Pd]%12([O]=[Se](O1)O%11)O[Se](O5)=[O][Pd]1%20[O]32[Pd]%17([O]=[Se](O1)O%15)O[Se](=[O]7)O%18)[O]=[Se](O[Pd]8%19[O]=[Se](O%10)O[Pd]9%14[O]=[Se](O%16)O%13)O6.[Na+].[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: 22.2989 ± 0.0009 Å
• b: 13.0548 ± 0.0005 Å
• c: 21.639 ± 0.0013 Å
• α: 90°
• β: 119.377 ± 0.002°
• γ: 90°
• Cell volume: 5489.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1749
• 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