Information card for entry 4320646

Structure parameters

• Formula: C140 H56 Cl4 Co F80 Mn12 O48
• Calculated formula: C140 H48 Cl4 Co F80 Mn12 O48
• SMILES: [Mn]12345[O]6[Mn]789%10[O]1[Mn]1%11%12%13[O]7[Mn]67%14([O]21)[O]=C(c1c(F)c(F)c(F)c(F)c1F)O[Mn]126%15[O]7[Mn]7([O]%14[Mn]%14%16([O]%11[Mn]%11%17([O]8[Mn]8([O]9[Mn]9%18([O]3[Mn]3([O]4[Mn]([O]%142)([O]=C(O3)c2c(F)c(F)c(F)c(F)c2F)(OC(=[O]6)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O1)c2c(F)c(F)c(F)c(F)c2F)[O]=C(O%18)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O9)c2c(F)c(F)c(F)c(F)c2F)OC(=[O]5)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O8)c2c(F)c(F)c(F)c(F)c2F)[OH2])([O]=C(O%11)c2c(F)c(F)c(F)c(F)c2F)(OC(=[O]%17)c2c(F)c(F)c(F)c(F)c2F)[O]=C(O%10)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O%12)c2c(F)c(F)c(F)c(F)c2F)OC(=[O]%16)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O%13)c2c(F)c(F)c(F)c(F)c2F)OC(=[O]7)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O%15)c2c(F)c(F)c(F)c(F)c2F)([OH2])[OH2].[Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.ClCCl.ClCCl.CCCCCC
• Title of publication: Effects of Paramagnetic Ferrocenium Cations on the Magnetic Properties of the Anionic Single-Molecule Magnet [Mn12O12(O2CC6F5)16(H2O)4]-
• Authors of publication: Takayoshi Kuroda-Sowa; Matthew Lam; Arnold L. Rheingold; Christoph Frommen; William M. Reiff; Motohiro Nakano; Jae Yoo; A. L. Maniero; Louis-Claude Brunel; George Christou; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6469 - 6480
• a: 17.8332 ± 0.0006 Å
• b: 26.2661 ± 0.0009 Å
• c: 36.0781 ± 0.0011 Å
• α: 90°
• β: 92.8907 ± 0.0003°
• γ: 90°
• Cell volume: 16877.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.2565
• Residual factor for significantly intense reflections: 0.1569
• Weighted residual factors for significantly intense reflections: 0.3264
• Weighted residual factors for all reflections included in the refinement: 0.3687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No