Information card for entry 1540681

Structure parameters

• Formula: C84 H52 Cl14 Co N6 S2
• Calculated formula: C78 H48 Cl12 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: 13.593 ± 0.005 Å
• b: 17.194 ± 0.005 Å
• c: 18.45 ± 0.005 Å
• α: 99.319 ± 0.005°
• β: 100.076 ± 0.005°
• γ: 107.842 ± 0.005°
• Cell volume: 3933 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2422
• Residual factor for significantly intense reflections: 0.2181
• Weighted residual factors for significantly intense reflections: 0.5409
• Weighted residual factors for all reflections included in the refinement: 0.5584
• Goodness-of-fit parameter for all reflections included in the refinement: 2.434
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No