Information card for entry 1560727

Structure parameters

• Formula: C130 H93 Br4 Co F12 N27 Ni4 O12 S4
• Calculated formula: C130 H93 Br4 Co F12 N27 Ni4 O12 S4
• SMILES: Br[Co](Br)([Br-])[Br-].[Ni]12345[n]6cc(ccc6c6[n]1cccc6)c1ccc6[n]([Ni]789([n]%10cc(c%11ccc%12[n]([Ni]%13%14([n]%15cc(c%16ccc([n]5c%16)c5[n]4cccc5)ccc%15c4[n]%13cccc4)([n]4ccccc4c4[n]%14cc(cc4)c4ccc5[n]([Ni]%13%14([n]%15cc(c%16ccc([n]9c%16)c9[n]8cccc9)ccc%15c8[n]%13cccc8)([n]8ccccc58)[n]5ccccc5c5[n]%14cc(c8c[n]2c(cc8)c2[n]3cccc2)cc5)c4)[n]2ccccc%122)c%11)ccc%10c2[n]7cccc2)[n]2ccccc62)c1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC.N#CC
• 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: 31.1965 ± 0.0006 Å
• b: 18.5947 ± 0.0003 Å
• c: 28.7563 ± 0.0006 Å
• α: 90°
• β: 110.013 ± 0.002°
• γ: 90°
• Cell volume: 15673.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No