Information card for entry 7009993

Structure parameters

• Formula: C121 H119.5 Co8 N12.5 Na2 O26
• Calculated formula: C121 H119.5 Co8 N12.5 Na2 O26
• SMILES: [Co]12345[O]6[Co]78([O]=C(O[Co]96([n]6c(cccc6C)[O]9[Co]69%10%11[O]%12[Co]%13%14%15([O]=C(O[Co]%16%12([O]=C(O6)Cc6ccccc6)([O]=C(O[Co]6%12([O]=C(O6)Cc6ccccc6)(OC(=O)Cc6ccccc6)[n]6c(O%12)cccc6C)Cc6ccccc6)[O]%15c6[n]([Co]%12([O]=C(O1)Cc1ccccc1)([O]3%14c1[n]%13c(ccc1)C)([n]1c(cccc1C)[O]9%16%12)[O]4%11c1[n]%10c(ccc1)C)c(ccc6)C)Cc1ccccc1)[O]8c1[n]7c(ccc1)C)[n]1c(cccc1C)O5)Cc1ccccc1)[n]1c(cccc1C)O2.[Na+].[Na+].N1C(=O)C=CC=C1C.N#CC.N#CC.N#CC
• Title of publication: Structural studies of heptanuclear cobalt complexes and larger oligomers based on heptanuclear fragments
• Authors of publication: Brechin, Euan K.; Graham, Alasdair; Parkin, Andrew; Parsons, Simon; Seddon, Annela M.; Winpenny, Richard E. P.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3242
• a: 14.325 ± 0.005 Å
• b: 17.769 ± 0.005 Å
• c: 25.176 ± 0.01 Å
• α: 81.11 ± 0.02°
• β: 76.85 ± 0.02°
• γ: 82.24 ± 0.03°
• Cell volume: 6132 ± 4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2016
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No