Information card for entry 2232808

Structure parameters

• Chemical name: Tetrakis(μ-ferrocenecarboxylato-κ^2^<i>O</i>:<i>O</i>')bis[(methanol- κ<i>O</i>)copper(II)] methanol disolvate
• Formula: C48 H52 Cu2 Fe4 O12
• Calculated formula: C48 H52 Cu2 Fe4 O12
• SMILES: C1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)=[O][Cu]234(OC(=[O][Cu]4(O1)([O]=C([c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]1[cH]8[cH]9[cH]%104)O2)(OC(=[O]3)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[OH]C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345C2[cH]1[cH]6[cH]7[cH]82)[OH]C.OC.OC
• Title of publication: Tetrakis(μ~2~-ferrocenecarboxylato-κ^2^<i>O</i>:<i>O</i>')bis[(methanol-κ<i>O</i>)copper(II)] methanol disolvate
• Authors of publication: Artetxe, Beñat; Vitoria, Pablo; Pache, Aroa; Reinoso, Santiago; Gutiérrez-Zorrilla, Juan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1840 - m1841
• a: 9.5112 ± 0.0008 Å
• b: 9.5884 ± 0.0009 Å
• c: 13.2478 ± 0.0014 Å
• α: 72.867 ± 0.007°
• β: 79.911 ± 0.008°
• γ: 85.399 ± 0.007°
• Cell volume: 1136.17 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0987
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes