Information card for entry 4313918

Structure parameters

• Formula: C66 H36 F36 Mn4 N12 Ni2 O18
• Calculated formula: C66 H36 F36 Mn4 N12 Ni2 O18
• SMILES: [Ni]12345[N]([O]6[Mn]789%10[O]([Mn]%11%12(OC(=CC(=[O]%11)C(F)(F)F)C(F)(F)F)([O]%10[N]%10[Ni]%11%13([N]([O]7[Mn]7%14([O]8[N]5=Cc5[n]2cccc5)(OC(=CC(=[O]7)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]%14)C(F)(F)F)C(F)(F)F)=Cc2[n]%11cccc2)([N]([O]9[Mn]256(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]5)C(F)(F)F)C(F)(F)F)=Cc2[n]%13cccc2)[n]2c(C=%10)cccc2)OC(=CC(=[O]%12)C(F)(F)F)C(F)(F)F)[N]3=Cc2[n]4cccc2)=Cc2[n]1cccc2
• Title of publication: Heterometallic Hexanuclear Cluster with an S= 8 Spin Ground State: MnII{MnII(hfac)2}3{NiII(pao)3}2 (hfac-= Hexafluoroacetylacetonate, pao-= Pyridine-2-aldoximate)
• Authors of publication: Hitoshi Miyasaka; Tomohiro Nezu; Fumiyasu Iwahori; Sachie Furukawa; Kunihisa Sugimoto; Rodolphe Clérac; Ken-ichi Sugiura; Masahiro Yamashita
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4501 - 4503
• a: 16.7143 ± 0.0007 Å
• b: 16.7143 ± 0.0007 Å
• c: 30.61 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8551.4 ± 0.8 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.455
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No