Information card for entry 7022105

Structure parameters

• Formula: C73 H81 Cu8 N11 O27
• Calculated formula: C73 H65 Cu8 N11 O27
• SMILES: [Cu]123[O]([Cu]45([OH2])[N]6=Cc7c8c(ccc7)O[Cu]97[O]48)c4c(C=[N]5CC6)ccc(c4O1)c1ccc4c5c1C=[N]1[Cu]6([O]8[Cu]%10%11Oc%12cccc(C=[N]6CC1)c8%12)[O]5[Cu]1(O4)[O]4[Cu]56[N](=Cc8ccc(c%12c%13C=[N]%14[Cu]%15([N](=Cc%16c(c(ccc%16)O2)[O]3%15)CC%14)[O]9c%13c(cc%12)O7)c(c8[O]6%11)O%10)CC[N]5=Cc2cccc(c42)O1.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.O.O.O.O.O.O.O
• Title of publication: Syntheses, structure, and magnetic properties of heteronuclear Cu(II)4Fe(III)4 cluster and Cu(II)8 bimetallacycles.
• Authors of publication: Hu, Kong-Qiu; Wu, Shu-Qi; An, Guang-Yu; Cui, Ai-Li; Kou, Hui-Zhong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 1102 - 1108
• a: 14.7644 ± 0.0013 Å
• b: 15.3413 ± 0.0014 Å
• c: 18.7449 ± 0.0019 Å
• α: 87.711 ± 0.003°
• β: 85.549 ± 0.003°
• γ: 75.531 ± 0.003°
• Cell volume: 4097.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2541
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.2629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No