Information card for entry 1540685

Structure parameters

• Formula: C84 H72 Co N6 S2
• Calculated formula: C70 H56 Co N6 S2
• Title of publication: Guest-dependent single-ion magnet behaviour in a cobalt(ii) metal‒organic framework
• Authors of publication: Vallejo, Julia; Fortea-Pérez, Francisco R.; Pardo, Emilio; Benmansour, Samia; Castro, Isabel; Krzystek, J.; Armentano, Donatella; Cano, Joan
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2286
• a: 31.601 ± 0.004 Å
• b: 21.039 ± 0.004 Å
• c: 27.275 ± 0.005 Å
• α: 90°
• β: 121.629 ± 0.011°
• γ: 90°
• Cell volume: 15440 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2071
• Residual factor for significantly intense reflections: 0.1359
• Weighted residual factors for significantly intense reflections: 0.3739
• Weighted residual factors for all reflections included in the refinement: 0.4006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No