Information card for entry 7211028

Structure parameters

• Formula: C48 H36 Co9 N36 Na6 O66
• Calculated formula: C48 H6 Co9 N36 Na6 O66
• SMILES: c12C(=O)O[Co]3456[n]1nn1c2C(O[Co]2781[n]1c(c9C(=O)O[Co]%10%11%12(n9n1)[n]1c(c9C(O[Co]%13%14(n9n1)([n]1c(c9C(O[Co]%15%16%17([n]%18c(c%19C(=O)O[Co]%20%21([n]%22c(C(O%20)=O)c%20C(O[Co]%23%24([n]%25c(c(C(O8)=O)n2n%25)C(=O)O%23)(n%20n%22)[n]2c(C(O%24)=O)c8C(O[Co]%20%22([n]%23c(C(O%20)=O)c(C(O4)=O)n3n%23)([n]3c(c(C(O%17)=O)n%15n3)C(=O)O%22)n8n2)=O)=O)(n%19n%18)[n]2c(c(C(O%12)=O)n%11n2)C(O%21)=O)C(O%16)=O)n9n1)=O)C(=O)O%13)[n]1c(c(C(O6)=O)n5n1)C(O%14)=O)=O)C(O%10)=O)C(O7)=O)=O.[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.[Na+].O.O.O.O.[Na+].O.[Na+].O.O.O.O.[Na+].O.[Na+].O.[Na+]
• Title of publication: Edge-directed assembly of a 3D 2p–3d heterometallic metal–organic framework based on a cubic Co8(TzDC)12 cage
• Authors of publication: Tian, Dan; Liu, Sui-Jun; Chang, Ze; Zhang, Ying-Hui; Zhao, Jiong-Peng; Bu, Xian-He
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 9344
• a: 24.377 ± 0.003 Å
• b: 24.377 ± 0.003 Å
• c: 24.856 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12792 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2073
• Residual factor for significantly intense reflections: 0.1868
• Weighted residual factors for significantly intense reflections: 0.534
• Weighted residual factors for all reflections included in the refinement: 0.5476
• Goodness-of-fit parameter for all reflections included in the refinement: 2.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No