Information card for entry 1560732

Structure parameters

• Formula: C132 H88 F24 N26 Ni4 O24 S8
• Calculated formula: C132 H90 F24 N26 Ni4 O24 S8
• Title of publication: Exploiting host‒guest chemistry to manipulate magnetic interactions in metallosupramolecular M4L6 tetrahedral cages
• Authors of publication: Scott, Aaron J.; Vallejo, Julia; Sarkar, Arup; Smythe, Lucy; Regincós Martí, E.; Nichol, Gary S.; Klooster, Wim T.; Coles, Simon J.; Murrie, Mark; Rajaraman, Gopalan; Piligkos, Stergios; Lusby, Paul J.; Brechin, Euan K.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 5134 - 5142
• a: 31.7631 ± 0.0004 Å
• b: 20.376 ± 0.0003 Å
• c: 26.2656 ± 0.0004 Å
• α: 90°
• β: 114.263 ± 0.0018°
• γ: 90°
• Cell volume: 15497.7 ± 0.4 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.1329
• Residual factor for significantly intense reflections: 0.1227
• Weighted residual factors for significantly intense reflections: 0.3605
• Weighted residual factors for all reflections included in the refinement: 0.3786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.696
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No