Information card for entry 4323664

Structure parameters

• Formula: C0 H49 Na6 O67 V19
• Calculated formula: Na6 O67 V19
• SMILES: [V]123(=O)[O]4[V]567(=O)[O]3[V]389(=O)[O]2[V]2%10(=O)[O]1[V]1%114(=O)[O]4[V]%12%13(=O)[O]6[V]6%14(=O)[O]5[V]5%15%16(=O)[O]8[V]8%17(=O)[O]3[V]3%18%19(=O)[O]%10[V]%10%20(=O)[O]2[V]2%21%22(=O)[O]1[V]14(=O)[O]%13[V]4%13(=O)([O]21)[O]1[V]2(=O)([O]65)([O]%12%14)[O]5[V]6(=O)([O]8%18)([O]%15%17)[O]8[V](=O)([O]%10%21)([O]3%20)([O]4[V]158=O)[O]%22%13[V]([O]7%11)([O]9%19)[O]%1626.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Polyoxovanadates: High-Nuclearity Spin Clusters with Interesting Host-Guest Systems and Different Electron Populations. Synthesis, Spin Organization, Magnetochemistry, and Spectroscopic Studies
• Authors of publication: Achim Müller; Roberta Sessoli; Erich Krickemeyer; Hartmut Bögge; Jochen Meyer; Dante Gatteschi; Luca Pardi; Jörg Westphal; Kai Hovemeier; Ralf Rohlfing; Joachim Döring; Frank Hellweg; Christian Beugholt; Marc Schmidtmann
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 5239 - 5250
• a: 20.488 ± 0.009 Å
• b: 15.073 ± 0.007 Å
• c: 18.936 ± 0.008 Å
• α: 90°
• β: 97.64 ± 0.03°
• γ: 90°
• Cell volume: 5796 ± 4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections: 0.2147
• Weighted residual factors for significantly intense reflections: 0.1927
• Goodness-of-fit parameter for all reflections: 1.38
• Goodness-of-fit parameter for significantly intense reflections: 1.462
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No