Information card for entry 2233224

Structure parameters

• Chemical name: Bis(μ- ferrocenecarboxylato)bis[aquabis(ferrocenecarboxylato)methanolerbium(III)] methanol disolvate
• Formula: C70 H74 Er2 Fe6 O18
• Calculated formula: C70 H74 Er2 Fe6 O18
• 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]2[Er]34([O]=C([c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[cH]6[cH]5[cH]%10[cH]%11[cH]%126)O4)(OC(=O)[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)([OH2])([OH]C)[O](C([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)=[O]3)[Er]32([O]=1)([O]=C([c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[cH]2[cH]1[cH]7[cH]8[cH]92)O3)(OC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)([OH2])[OH]C.OC.OC
• Title of publication: Bis(μ-ferrocenecarboxylato)bis[aquabis(ferrocenecarboxylato)methanolerbium(III)] methanol disolvate
• Authors of publication: Liu, Jianmin; Li, Yuanyuan; Li, Dacheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: m6 - m7
• a: 12.0562 ± 0.0014 Å
• b: 12.115 ± 0.003 Å
• c: 13.3198 ± 0.0017 Å
• α: 80.773 ± 0.002°
• β: 74.889 ± 0.001°
• γ: 66.153 ± 0.001°
• Cell volume: 1714.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes