Information card for entry 1540683

Structure parameters

• Formula: C94 H72 Co N6 O4 S10
• Calculated formula: C67 H32 Co N6 S6
• 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: 13.8432 ± 0.0009 Å
• b: 20.8218 ± 0.0009 Å
• c: 14.0803 ± 0.0006 Å
• α: 90°
• β: 96.987 ± 0.003°
• γ: 90°
• Cell volume: 4028.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.1372
• Weighted residual factors for significantly intense reflections: 0.3916
• Weighted residual factors for all reflections included in the refinement: 0.4001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.572
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No