Information card for entry 4303409

Structure parameters

• Formula: C41 H95 Mn7 N25 Na O20
• Calculated formula: C36 H78 Mn7 N24 Na O18
• SMILES: C1C[O]2[Mn]345(N=N#N)[N]1(CC[O]4[Mn]14(N=N#N)[N]6(CC[O]31[Mn]1372[O]28[Mn]9([O]5CC[N]9(CCO)CC8)([O]5[Mn]82([O]2[Mn]9%10([O]%11[Mn]%12([O]4CC6)([O]19CC[N]%10(CCO)CC2)(N=N#N)[N](CC[O]3%12)(CC%11)CCO)N=N#N)(N=N#N)[N](CC[O]78)(CC5)CCO)N=N#N)CCO)CCO.[Na+]
• Title of publication: Spin Maximization from S= 11 to S= 16 in Mn7 Disk-Like Clusters: Spin Frustration Effects and Their Computational Rationalization
• Authors of publication: Theocharis C. Stamatatos; Dolos Foguet-Albiol; Katye M. Poole; Wolfgang Wernsdorfer; Khalil A. Abboud; Ted A. O'Brien; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9831 - 9845
• a: 15.8536 ± 0.0006 Å
• b: 15.8536 ± 0.0006 Å
• c: 22.7938 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4961.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No