Information card for entry 2021559

Structure parameters

• Chemical name: [Pentaaquacobalt(III)]-μ-aspartato-[γ-octamolybdato]-μ-aspartato- [pentaaquacobalt(III)]
• Formula: C8 H40 Co2 Mo8 N2 O48
• Calculated formula: C8 H40 Co2 Mo8 N2 O48
• SMILES: [Mo]123(=O)(O[Mo]45(=O)(=O)[O]6[Mo]789(=O)[O]%10[Mo]%11(=O)(=O)(O[Mo]%12(O7)(=O)(=O)[O]7[Mo]([O]148)(=O)([O]3[Mo]7(O2)(=O)(=O)OC(=O)C[C@H]([NH3+])C(=O)O[Co]([OH2])([OH2])([OH2])([OH2])[OH2])(O5)[O]9%11%12)O[Mo]6%10(=O)(=O)OC(=O)C[C@@H]([NH3+])C(=O)O[Co]([OH2])([OH2])([OH2])([OH2])[OH2])=O.O.O.O.O
• Title of publication: An inorganic‒organic hybrid supramolecular framework based on the γ-[Mo~8~O~26~]^4{-^} cluster and cobalt complex of aspartic acid: X-ray structure and DFT study
• Authors of publication: Tahmasebi, Morteza; Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Mague, Joel T.; Bauzá, Antonio; Frontera, Antonio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 469 - 477
• a: 11.507 ± 0.004 Å
• b: 12.853 ± 0.005 Å
• c: 15.795 ± 0.006 Å
• α: 90°
• β: 110.602 ± 0.005°
• γ: 90°
• Cell volume: 2186.7 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes