Information card for entry 4124876

Structure parameters

• Formula: C132 H210 Cl6 Mn19 N66 O54
• Calculated formula: C132 H210 Cl6 Mn19 N66 O54
• SMILES: [n]12[Mn]3456[O]7([Mn]89%10%11[OH]%12[Mn]%13%14%15%16[OH]%17[Mn]%18%19%20%21[O]%22%23Cn%24c(C)cc(C)[n]%24[Mn]%24%25%22([O]%22%26Cn%27c(C)cc([n]%27[Mn]%27%28%22([n]%22n(c(cc%22C)C)C[O]%24%27)[N](=N#N)[Mn]%22%24%27%29[OH]%30[Mn]%31%32%33([O]%34%35Cn%36c(C)cc(C)[n]%36[Mn]%36%37%34([O]%34%38Cn%39c(C)cc([n]%39[Mn]%39%40%34([n]%34n(c(cc%34C)C)C[O]%36%39)[N](=N#N)[Mn]%34%36%39([OH]8[Mn]%38([OH]%13%31)([O]%40%36Cn8c(C)cc(C)[n]%348)([OH]%10%15)[OH]%33%37)[O]89Cn9c(C)cc([n]9[Mn]978([n]7n(c(cc7C)C)C[O]%399)[N]5=N#N)C)C)[N](=N#N)[Mn]57%35([n]8n(c(C)cc8C)C[O]%27%325)[n]5n(c(cc5C)C)C[O]%297)[OH]%14[Mn]%17%26%30([O]%28%24Cn5c(C)cc(C)[n]%225)[OH]%21%25)C)[N](=N#N)[Mn]578%23[n]9n(c(C)cc9C)C[O]%197[Mn]79%10([N](=N#N)[Mn]%13%14%15([n]%17n(c(cc%17C)C)C[O]4%13)[O]3(Cn3c(C)cc([n]%143)C)[Mn]%12([OH]%187)([O]%10%15Cn3c(C)cc(C)[n]93)([OH]%16%20)[OH]6%11)[O]8Cn3[n]5c(C)cc3C)Cn2c(C)cc1C.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(#N)C.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Hierarchical Assembly of a {Mn(II)15Mn(III)4} Brucite Disc: Step-by-Step Formation and Ferrimagnetism.
• Authors of publication: Deng, Yong-Kai; Su, Hai-Feng; Xu, Jia-Heng; Wang, Wen-Guang; Kurmoo, Mohamedally; Lin, Shui-Chao; Tan, Yuan-Zhi; Jia, Jiong; Sun, Di; Zheng, Lan-Sun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 4
• Pages of publication: 1328 - 1334
• a: 35.95 ± 0.006 Å
• b: 35.95 Å
• c: 13.522 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15135 ± 3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2127
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No