Information card for entry 1541933

Structure parameters

• Common name: [Ni(ethylendiamine)3]3{V15Sb6O42}*xH2O
• Chemical name: '[Ni(C2H8N2)3]3{V15Sb6O42}*xH2O'
• Formula: C18 H72 N18 Ni3 O42 Sb6 V15
• Calculated formula: C18 H72 N18 Ni3 O42 Sb6 V15
• SMILES: [Sb]12O[Sb]3[O]4[V]56([O]1[V]17(=O)[O]8[V]9%10([O]1[V]1%11([O]2[V]2%12([O]3[V]3%13(=O)[O]%14[V]%15%16([O]3[V]34([O]%15[Sb]4O[Sb]%15[O]%17[V]%18%19([O]4[V](=O)([O]%18[V]48([O]9[Sb]8O[Sb]([O]%101)[O]1[V]9%10([O]8[V]%17([O]%194)(=O)[O]%10[V]%14([O]%16%15)(=O)[O]9[V]1(=O)([O]2%13)[O]%11%12)=O)=O)([O]57)[O]63)=O)=O)=O)=O)=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]2)[NH2]CC[NH2]3.[Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3
• 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: 23.7437 ± 0.0005 Å
• b: 23.7437 ± 0.0005 Å
• c: 14.9586 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7303.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 150
• Hermann-Mauguin space group symbol: P 3 2 1
• Hall space group symbol: P 3 2"
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No