Information card for entry 4334457

Structure parameters

• Formula: C139 H142 Cl9 Co15 N21 O61 P8
• Calculated formula: C139 H137 Cl9 Co15 N21 O62 P8
• SMILES: O=N(=O)c1ccc(CP23=[O][Co]45[O]6[Co]789%10[O]([Co]%11%12%13([O]%14[Co]%15%16%17([O]%18[Co]%19%20([O]([Co]([O]=P6([O]%11%15)Cc6ccc(N(=O)=O)cc6)(O2)[n]2c([O]%17%20)cccc2Cl)P2([O]6[Co]%11%15%17%20[O]%21[Co]%22%23([O]%11c%11[n]([Co]([O]=2)([O]%23P([O]2[Co]%23%24([O]7P7(=[O][Co]%25%26[O]([Co]%272([O]%22c2[n]%27c(Cl)ccc2)([O]=C(O%23)C(C)(C)C)[O]%24c2[n]%26c(Cl)ccc2)P%21(=[O][Co]2%21[O]([Co]%226([O]%19c6[n]%22c(Cl)ccc6)([O]=C(O%15)C(C)(C)C)[O]%20c6[n]%21c(Cl)ccc6)P%18(=[O][Co]([n]6c%14cccc6Cl)([O]=P(O2)(O%25)Cc2ccc(N(=O)=O)cc2)[O]%137)Cc2ccc(N(=O)=O)cc2)Cc2ccc(N(=O)=O)cc2)Cc2ccc(N(=O)=O)cc2)([O]9c2cccc(Cl)[n]52)[O]=C(O8)C(C)(C)C)(=[O]4)Cc2ccc(cc2)N(=O)=O)O3)c(Cl)ccc%11)([O]=C(O%17)C(C)(C)C)[N]#CC)Cc2ccc(cc2)N(=O)=O)([O]=C(O%16)C(C)(C)C)[N]#CC)[O]=C(O%12)C(C)(C)C)[N]#CC)c2[n]%10c(Cl)ccc2)cc1.O.N#CC
• Title of publication: Serendipitous Assemblies of Two Large Phosphonate Cages: A Co15 Distorted Molecular Cube and a Co12 Butterfly Type Core Structure
• Authors of publication: Javeed Ahmad Sheikh; Soumyabrata Goswami; Amit Adhikary; Sanjit Konar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4127 - 4129
• a: 17.8914 ± 0.0015 Å
• b: 34.494 ± 0.003 Å
• c: 32.494 ± 0.003 Å
• α: 90°
• β: 104.938 ± 0.004°
• γ: 90°
• Cell volume: 19376 ± 3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No