Information card for entry 1541930

Structure parameters

• Common name: [Ni(ethylendiamine)3]3{V15Sb6O42(H2O)}*9H2O
• Chemical name: '[Ni(C2H8N2)3]3{V15Sb6O42(H2O)}*9H2O'
• Formula: C18 H92 N18 Ni3 O52 Sb6 V15
• Calculated formula: C18 H72 N18 Ni3 O52 Sb6 V15
• SMILES: [Sb]12[O]3[V]45([O]6[V]78([O]4[V]49(=O)[O]5[Sb](O1)[O]1[V]5%10([O]%11[V]%12([O]%13[Sb]%14O[Sb]([O]4%12)[O]8[V]48([O]7[V]7%12([O]4[V]4([O]%15[Sb]%16[O]7[V]7%17([O]([V]36([O]%127)=O)[V]36([O]2[V]21([O]%10[V]1([O]32)([O]([Sb](O%16)[O]%176)[V]2%15([O]4[V]%11%13([O]12)=O)=O)=O)=O)=O)=O)(=O)[O]%148)=O)=O)(=O)[O]95)=O)=O)=O.[Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.[Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]3)[NH2]CC[NH2]2.[Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.O.O.O.O.O.O.O.O.O.O
• Title of publication: Catalysis of “outer-phase” oxygen atom exchange reactions by encapsulated “inner-phase” water in {V15Sb6}-type polyoxovanadates
• Authors of publication: Wendt, Michael; Warzok, Ulrike; Näther, Christian; van Leusen, Jan; Kögerler, Paul; Schalley, Christoph A.; Bensch, Wolfgang
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2684
• a: 18.2404 ± 0.0007 Å
• b: 22.7636 ± 0.0007 Å
• c: 14.3542 ± 0.0005 Å
• α: 90°
• β: 126.449 ± 0.003°
• γ: 90°
• Cell volume: 4794.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No