Information card for entry 7710291

Structure parameters

• Formula: C86 H53 Cu2 F12 N9 O13 S4
• Calculated formula: C86 H53 Cu2 F12 N9 O13 S4
• Title of publication: Guest-induced magnetic exchange in paramagnetic [M2L4]4+ coordination cages
• Authors of publication: Singh, Mukesh K.; Etcheverry-Berríos, Alvaro; Vallejo, Julia; Sanz, Sergio; Martínez-Lillo, José; Nichol, Gary S.; Lusby, Paul J.; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 14.0285 ± 0.0006 Å
• b: 19.1152 ± 0.0009 Å
• c: 21.1384 ± 0.0011 Å
• α: 64.74 ± 0.003°
• β: 74.232 ± 0.003°
• γ: 78.345 ± 0.003°
• Cell volume: 4909.3 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2639
• Weighted residual factors for all reflections included in the refinement: 0.2909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No