Information card for entry 4303408

Structure parameters

• Formula: C34 H82 Mn7 N24 Na O16
• Calculated formula: C34 H82 Mn7 N24 Na O16
• SMILES: C1C[N]2(C)CC[O]34[Mn]562(N=N#N)[O]1[Mn]127([N]8(CC[O]62[Mn]2694[O]41CC[N]1(CC[O]%10[Mn]41([O]7CC8)([O]9CC[N]1(C)CC[O]4[Mn]789([O](CC[N]9(CC[O]27[Mn]%1014N=N#N)C)[Mn]13(N=N#N)[N](CC[O]51)(C)CC[O]68)N=N#N)N=N#N)C)C)N=N#N.[Na]([OH]C)([OH]C)[OH]C.CO
• 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: 17.2034 ± 0.0008 Å
• b: 15.4286 ± 0.0007 Å
• c: 22.934 ± 0.0011 Å
• α: 90°
• β: 98.398 ± 0.001°
• γ: 90°
• Cell volume: 6022 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No