Information card for entry 4118788

Structure parameters

• Formula: C44 H69 Ca Co F3 N4 O16 S4
• Calculated formula: C44 H69 Ca Co F3 N4 O16 S4
• SMILES: [Co]1234[OH2][Ca]5678(OS(=O)(=[N]2CC[N]1(CCN3S(=O)(=O)c1c(cc(cc1C)C)C)CCN4S(=O)(=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([O]1CC[O]7CC[O]8CC[O]5CC[O]6CC1)[OH2].S(=O)(=O)([O-])C(F)(F)F
• 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: 9.4438 ± 0.0004 Å
• b: 17.481 ± 0.0007 Å
• c: 17.5309 ± 0.0007 Å
• α: 73.4591 ± 0.0004°
• β: 88.5336 ± 0.0004°
• γ: 85.2907 ± 0.0005°
• Cell volume: 2765 ± 0.2 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No