Information card for entry 7201244

Structure parameters

• Formula: C66 H114 Cl Co6 N24 O18
• Calculated formula: C66 H114 Cl Co6 N24 O18
• SMILES: C[N]1(C)CC[N](C)(C)[Co]2341[n]1ccc[n]5c1C(O3)=[O][Co]135([n]5ccc[n]6c5C(O3)=[O][Co]356([n]6ccc[n]7c6C(O5)=[O][Co]567([n]7ccc[n]8[Co]9%10([n]%11ccc[n]%12c%11C(O%10)=[O][Co]%10%11%12([n]%12ccc[n]2c%12C(O%11)=[O]4)[N](C)(C)CC[N]%10(C)C)([N](C)(C)CC[N]9(C)C)O[C](c78)O6)[N](C)(C)CC[N]5(C)C)[N](C)(C)CC[N]3(C)C)[N](C)(C)CC[N]1(C)C.O=Cl(=O)(=O)[O-]
• Title of publication: Anion encapsulation promoted by anion⋯π interactions in rationally designed hexanuclear antiferromagnetic wheels: synthesis, structure and magnetic properties
• Authors of publication: Colacio, Enrique; Aouryaghal, Hakima; Mota, Antonio J.; Cano, Joan; Sillanpää, Reijo; Rodríguez-Diéguez, A.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2054
• a: 18.109 ± 0.005 Å
• b: 27.02 ± 0.005 Å
• c: 22.118 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.74 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 10666 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No