Information card for entry 7201242

Structure parameters

• Formula: C66 H114 B F6 N24 Ni6 O12
• Calculated formula: C66 H114 B F6 N24 Ni6 O12
• SMILES: B(F)([F-])(F)F.C[N]1(C)CC[N](C)(C)[Ni]2341[n]1ccc[n]5c1C(=[O]3)O[Ni]135([N](C)(C)CC[N]1(C)C)[n]1ccc[n]5c1C(O[Ni]165([n]5ccc[n]7c5C(=[O]6)O[Ni]567([n]7ccc[n]8c7C(O[Ni]798([N](C)(C)CC[N]7(C)C)[n]7ccc[n]8[Ni]%10%11([n]%12c(C(=[O]%10)O4)[n]2ccc%12)([N](C)(C)CC[N]%11(C)C)OC(c78)=[O]9)=[O]6)[N](C)(C)CC[N]5(C)C)[N](C)(C)CC[N]1(C)C)=[O]3
• 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: 23.206 ± 0.005 Å
• b: 20.746 ± 0.005 Å
• c: 16.193 ± 0.005 Å
• α: 90 ± 0.005°
• β: 130.773 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5904 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No