Information card for entry 1560728

Structure parameters

• Formula: C154 H126 Cl4 F18 N38 Ni5 O18 S6
• Calculated formula: C138 H102 Cl4 F18 N30 Ni5 O18 S6
• SMILES: c1c2ccc3[n]1[Ni]145([n]6ccccc6c6[n]1cc(cc6)c1ccc6[n](c1)[Ni]178([n]9ccccc69)[n]6ccccc6c6[n]1cc(c1c[n]9c(c%10cccc[n]%10[Ni]%10%119([n]9ccccc9c9[n]%10cc(cc9)c9ccc%10[n]([Ni]%12%13([n]%14ccccc%14c%14[n]%12cc2cc%14)([n]2ccccc2c2ccc(c[n]%132)c2ccc(c%12cccc[n]7%12)[n]8c2)[n]2ccccc%102)c9)[n]2ccccc2c2ccc(c[n]%112)c2c[n]5c(c5[n]4cccc5)cc2)cc1)cc6)[n]1ccccc31.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].C(#N)C.C(#N)C.C(#N)C.Cl[Ni](Cl)(Cl)Cl.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].C(#N)C.C(#N)C.C(#N)C
• 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: 31.8614 ± 0.0003 Å
• b: 20.267 ± 0.0002 Å
• c: 26.4739 ± 0.0003 Å
• α: 90°
• β: 114.773 ± 0.001°
• γ: 90°
• Cell volume: 15521.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.1396
• Residual factor for significantly intense reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.368
• Weighted residual factors for all reflections included in the refinement: 0.3778
• Goodness-of-fit parameter for all reflections included in the refinement: 3.07
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No