Information card for entry 1560731

Structure parameters

• Formula: C126 H84 Br4 Cu F18 N24 Ni4 O18 S6
• Calculated formula: C126 H84 Br4 Cu F18 N24 Ni4 O18 S6
• SMILES: c1cccc2c3ccc4c[n]3[Ni]356([n]12)[n]1ccccc1c1[n]3cc(cc1)c1ccc2[n](c1)[Ni]137([n]8ccccc28)[n]2ccccc2c2[n]1cc(c1ccc8c9cccc[n]9[Ni]9%10([n]8c1)([n]1ccccc1c1[n]9cc(cc1)c1ccc8[n]([Ni]9%11([n]%12c(c%13[n]9cc4cc%13)cccc%12)([n]4ccccc4c4[n]%11cc(cc4)c4ccc(c9cccc[n]39)[n]7c4)[n]3ccccc83)c1)[n]1ccccc1c1ccc(c3c[n]6c(c4[n]5cccc4)cc3)c[n]%101)cc2.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].Br[Cu](Br)([Br-])[Br-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• 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: 33.6581 ± 0.0008 Å
• b: 19.3004 ± 0.0005 Å
• c: 27.7984 ± 0.0009 Å
• α: 90°
• β: 119.638 ± 0.002°
• γ: 90°
• Cell volume: 15695.6 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 9
• 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: 0.1669
• Residual factor for significantly intense reflections: 0.1602
• Weighted residual factors for significantly intense reflections: 0.4648
• Weighted residual factors for all reflections included in the refinement: 0.478
• Goodness-of-fit parameter for all reflections included in the refinement: 2.397
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No