Information card for entry 7105751

Structure parameters

• Formula: C126 H215 Mn31 N42 O84
• Calculated formula: C74 H137 Mn31 N16 O84
• Title of publication: Structural aesthetics in molecular 3d-metal cluster chemistry: mixed-valence Mn17, Mn18 and {Mn62}n complexes from the use of triethanolamine
• Authors of publication: Theocharis Stamatatos; Dolos Foguet-Albiol; Wolfgang Wernsdorfer; Khalil Abboud; George Christou
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 274
• a: 35.759 ± 0.004 Å
• b: 14.8904 ± 0.0016 Å
• c: 32.943 ± 0.004 Å
• α: 90°
• β: 92.562 ± 0.002°
• γ: 90°
• Cell volume: 17523 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.148
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No