Information card for entry 7018847

Structure parameters

• Common name: (Co7(OH)6(L)6)(NO3)2
• Formula: C54 H66 Co7 N8 O24
• Calculated formula: C54 H66 Co7 N8 O24
• SMILES: c1ccc2c3[O]4[Co]567([N](=Cc13)C)[OH]1[Co]389%10[OH]%11[Co]%12%13%14([O]%15c%16c(C=[N]%12C)cccc%16[O](C)[Co]%12%16%15([N](C)=Cc%15cccc%17c%15[O]%16[Co]%15%16([O]%18c%19c(C=[N]%15C)cccc%19[O](C)[Co]%151%18([N](C)=Cc1cccc(c1[O]7%15)[O]6C)[OH]9%16)([OH]3%12)[O]%17C)[OH]8%13)[O](c1cccc3C=[N]([Co]4%11([O]2C)([OH]5%10)[O]%14c13)C)C.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Investigating the solid state hosting abilities of homo- and hetero-valent [Co(7)] metallocalix[6]arenes.
• Authors of publication: Meally, Seán T; McDonald, Cecelia; Kealy, Patrick; Taylor, Stephanie M.; Brechin, Euan K.; Jones, Leigh F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5610 - 5616
• a: 14.11 ± 0.002 Å
• b: 14.11 ± 0.002 Å
• c: 22.77 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3926 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2671
• Weighted residual factors for all reflections included in the refinement: 0.2796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No