Information card for entry 1560729

Structure parameters

• Formula: C126 H84 Cl4 F18 Mn N24 Ni4 O18 S6
• Calculated formula: C126 H84 Cl4 F18 Mn N24 Ni4 O18 S6
• SMILES: c1cccc2c3ccc4c[n]3[Ni]356([n]12)[n]1c(c2[n]3cc(cc2)c2ccc3[n](c2)[Ni]278([n]9ccccc39)[n]3ccccc3c3[n]2cc(c2ccc9c%10cccc[n]%10[Ni]%10%11([n]9c2)([n]2ccccc2c2[n]%10cc(cc2)c2ccc9[n]([Ni]%10%12([n]%13c(ccc4c%13)c4[n]%12cccc4)([n]4cc(ccc4c4cccc[n]%104)c4c[n]7c(cc4)c4cccc[n]84)[n]4ccccc94)c2)[n]2cc(c4c[n]5c(c5[n]6cccc5)cc4)ccc2c2cccc[n]%112)cc3)cccc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].Cl[Mn](Cl)([Cl-])[Cl-].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: 32.5915 ± 0.0013 Å
• b: 19.6893 ± 0.0007 Å
• c: 26.8651 ± 0.0012 Å
• α: 90°
• β: 116.807 ± 0.003°
• γ: 90°
• Cell volume: 15386.7 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.2527
• Residual factor for significantly intense reflections: 0.2397
• Weighted residual factors for significantly intense reflections: 0.5481
• Weighted residual factors for all reflections included in the refinement: 0.566
• Goodness-of-fit parameter for all reflections included in the refinement: 5.029
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No