Information card for entry 7039859

Structure parameters

• Formula: C80.5 H103.5 Co5 N4.5 Na O29 S3.5 Si10
• Calculated formula: C80.5 H103.5 Co5 N4.5 Na O29 S3.5 Si10
• SMILES: c1(ccccc1)[Si]12O[Si]3(O[Si]4(O[Si]5(O[Si](O1)([O]1[Co]67([OH]5[Co]589[O]%104[Co]4%11([O]3[Co]3%12([O]=CN(C)C)[O]2[Co]21([O]=CN(C)C)[O]7[Si]1(c7ccccc7)O[Si](c7ccccc7)([O]69)O[Si](c6ccccc6)([O]8%11[Na]%10([O]5=S(C)C)([O]=S(C)C)[O]=CN(C)C)O[Si](c5ccccc5)([O]43)O[Si](c3ccccc3)([O]%122)O1)[O]=CN(C)C)[O]=CN(C)C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O.S(=O)(C)C
• Title of publication: First cage-like pentanuclear Co(ii)-silsesquioxane.
• Authors of publication: Bilyachenko, A. N.; Yalymov, A. I.; Levitsky, M. M.; Korlyukov, A. A.; Es'kova, M. A.; Long, J.; Larionova, J.; Guari, Y.; Shul'pina, L. S.; Ikonnikov, N. S.; Trigub, A. L.; Zubavichus, Y. V.; Golub, I. E.; Shubina, E. S.; Shul'pin, G. B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13663 - 13666
• a: 19.6119 ± 0.0004 Å
• b: 27.1456 ± 0.0005 Å
• c: 37.5545 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19993.1 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1694
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No