Information card for entry 4003513

Structure parameters

• Chemical name: [Co(terpy)2]
• Formula: C36 H22 Co F3 I5 N6
• Calculated formula: C36 H22 Co F3 I5 N6
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.[I-].[I-].[Co]1234([n]5c(c6[n]2cccc6)cccc5c2[n]3cccc2)[n]2c(c3[n]4cccc3)cccc2c2[n]1cccc2
• Title of publication: Controlling Spin Switching with Anionic Supramolecular Frameworks
• Authors of publication: Pfrunder, Michael C.; Whittaker, Jacob J.; Parsons, Simon; Moubaraki, Boujemaa; Murray, Keith S.; Moggach, Stephen A.; Sharma, Neeraj; Micallef, Aaron S.; Clegg, Jack K.; McMurtrie, John C.
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 20.4236 ± 0.0007 Å
• b: 15.4026 ± 0.0006 Å
• c: 24.2096 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7615.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No