Information card for entry 4118790

Structure parameters

• Formula: C45 H68 Ca Cl2 Co F3 N4 O15 S4
• Calculated formula: C45 H68 Ca Cl2 Co F3 N4 O15 S4
• SMILES: [Co]1234[OH][Ca]56789(OS(=O)(=[N]2CC[N]1(CC[N]3=S(O5)(=O)c1c(cc(cc1C)C)C)CCN4S(=O)(=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[O]1CC[O]6CC[O]7CC[O]8CC[O]9CC1.C(S(=O)(=O)[O-])(F)(F)F.C(Cl)Cl
• Title of publication: Assembly and Properties of Heterobimetallic CoII/III/CaII Complexes with Aquo and Hydroxo Ligands
• Authors of publication: David C. Lacy; Young Jun Park; Joseph W. Ziller; Junko Yano; A. S. Borovik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17526 - 17535
• a: 11.2366 ± 0.0006 Å
• b: 15.2439 ± 0.0007 Å
• c: 17.5369 ± 0.0009 Å
• α: 71.805 ± 0.0006°
• β: 84.3928 ± 0.0006°
• γ: 77.3591 ± 0.0006°
• Cell volume: 2783.1 ± 0.2 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0996
• 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