Information card for entry 4312444

Structure parameters

• Formula: C68.5 H86 F8 Mn8 N21 O17
• Calculated formula: C68.5 H86 F8 Mn8 N21 O17
• SMILES: c12cc(c(cc1n[n]1[Mn]3456n7nc8cc(c(cc8[n]7[Mn]7(F)([F][Mn]8(F)(n9c%10cc(c(cc%10n[n]9[Mn]9%10%11(n%12nc%13cc(c(cc%13[n]%12[Mn]%12(F)([O](C)[Mn](F)([F][Mn](F)(n%13c%14cc(c(cc%14n[n]3%13)C)C)([OH]C)([OH]C)[O]4%11)([n]3c4c(cc(c(c4)C)C)nn93)([O]%10%12)[OH]C)([OH]C)[OH]C)C)C)[O]68)C)C)([OH]C)[OH]C)([OH]C)[O](C)[Mn](F)(n21)(n1c2c(cc(c(c2)C)C)nn1)[O]57)C)C)C)C.CO.CO.CO
• Title of publication: New Routes to High Nuclearity Clusters: Fluoride-Based Octametallic and Tridecametallic Clusters of Manganese
• Authors of publication: Leigh F. Jones; Euan K. Brechin; David Collison; James Raftery; Simon J. Teat
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6971 - 6973
• a: 52.079 ± 0.007 Å
• b: 15.469 ± 0.002 Å
• c: 24.016 ± 0.003 Å
• α: 90°
• β: 91.495 ± 0.003°
• γ: 90°
• Cell volume: 19341 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.2409
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No