Information card for entry 1560734

Structure parameters

• Formula: C138 H105 Cl4 Co F18 N28 Ni4 O19 S6
• Calculated formula: C138 H104 Cl4 Co F18 N28 Ni4 O19 S6
• SMILES: [Co](Cl)(Cl)([Cl-])[Cl-].[Ni]12345[n]6ccccc6c6[n]1cc(cc6)c1c[n]6[Ni]789([n]%10ccccc%10c6cc1)[n]1ccccc1c1[n]7cc(cc1)c1ccc6[n]([Ni]7%10([n]%11ccccc%11c%11[n]7cc(c7ccc([n]3c7)c3[n]2cccc3)cc%11)([n]2ccccc62)[n]2ccccc2c2[n]%10cc(cc2)c2ccc3[n]([Ni]67([n]%10ccccc%10c%10[n]6cc(c6ccc([n]5c6)c5[n]4cccc5)cc%10)([n]4ccccc4c4[n]7cc(c5ccc([n]9c5)c5[n]8cccc5)cc4)[n]4ccccc34)c2)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.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.N#CC.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: 20.4016 ± 0.0003 Å
• b: 29.7181 ± 0.0006 Å
• c: 26.8106 ± 0.0006 Å
• α: 90°
• β: 91.1568 ± 0.0018°
• γ: 90°
• Cell volume: 16251.9 ± 0.5 ų
• Cell temperature: 250 ± 0.1 K
• Ambient diffraction temperature: 250 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.1312
• Weighted residual factors for significantly intense reflections: 0.3722
• Weighted residual factors for all reflections included in the refinement: 0.3828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.712
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No