Information card for entry 7110483

Structure parameters

• Formula: C12 H50 Mo8 N12 Na Ni2 O45 P V8
• Calculated formula: C12 H48 Mo8 N12 Na Ni2 O45 P V8
• SMILES: [Mo]123([O]4[V]567([O]8[Mo]9([O]%10[V]%11%12([O]%13[Mo]%14%15(O9)(=O)[O]=P9(O6)O[V]6%16%17([O]2[V]24(=O)[O]%16[Mo]4(O[Mo]%16([O]%12[V]8%10(=O)[O]5%16)(O[Mo]58([O]%11[V]%10%13(=O)[O]5[V]5([O]%14%10)([O]%10[Mo]([O]6[V]6%10([O]5[Mo](O%15)(O3)(=O)[O]%176)=O)(O4)(O8)=O)=O)(=O)O9)=O)([O]72)=O)=O)=O)(O1)=O)=O)=O.[Na+].O.[Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.[Ni]123([NH2]CC[NH2]3)([NH2]CC[NH2]1)[NH2]CC[NH2]2
• Title of publication: [MoV2MoVI6VIV8O40(PO4)]5−: the first polyanion with a tetra-capped Keggin structure
• Authors of publication: Xu, Yan; Zhu, Hao-Guo; Cai, Hu; You, Xiao-Zeng
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 9
• Pages of publication: 787
• a: 15.829 ± 0.002 Å
• b: 15.829 ± 0.002 Å
• c: 28.712 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7194 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 95
• Hermann-Mauguin space group symbol: P 43 2 2
• Hall space group symbol: P 4cw 2c
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections: 0.2256
• Weighted residual factors for significantly intense reflections: 0.1987
• Goodness-of-fit parameter for all reflections: 1.161
• Goodness-of-fit parameter for significantly intense reflections: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No