Information card for entry 1541932

Structure parameters

• Common name: [Fe(ethylendiamine)3]3{V15Sb6O42}*9H2O
• Chemical name: '[Fe(C2H8N2)3]3{V15Sb6O42}*9H2O'
• Formula: C18 H90 Fe3 N18 O51 Sb6 V15
• Calculated formula: C18 H72 Fe3 N18 O51 Sb6 V15
• SMILES: [Sb]12[O]3[V]45([O]6[V]78(=O)[O]4[V]49(=O)[O]5[Sb](O1)[O]1[V]5%10(=O)[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)[O]%127)[V]36([O]2[V]21([O]%10[V]1([O]32)([O]([Sb]([O]%176)O%16)[V]2%15([O]4[V]%11%13(=O)[O]12)=O)=O)=O)=O)=O)(=O)[O]%148)=O)=O)(=O)[O]95)=O.[Fe]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.[Fe]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.[Fe]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.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: 18.1991 ± 0.0004 Å
• b: 22.626 ± 0.0006 Å
• c: 14.3614 ± 0.0003 Å
• α: 90°
• β: 126.193 ± 0.001°
• γ: 90°
• Cell volume: 4772.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No