Information card for entry 1549842

Structure parameters

• Formula: C69 H59 Br2 Co N9 O9 S2
• Calculated formula: C69 H59 Br2 Co N9 O9 S2
• SMILES: Brc1ccc(cc1)c1cc2[n]3[Co]45([n]6c(c3c1)cccc6)([n]1c2cccc1)[n]1ccccc1c1[n]4c(c2[n]5cccc2)cc(c1)c1ccc(Br)cc1.S(=O)(=O)([O-])c1ccc(Nc2ccccc2)cc1.S(=O)(=O)([O-])c1ccc(Nc2ccccc2)cc1.O.O.O=CN(C)C
• Title of publication: Reversible on-off switching of both spin crossover and single-molecule magnet behaviours <i>via</i> a crystal-to-crystal transformation.
• Authors of publication: Shao, Dong; Shi, Le; Yin, Lei; Wang, Bao-Lin; Wang, Zhen-Xing; Zhang, Yi-Quan; Wang, Xin-Yi
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 41
• Pages of publication: 7986 - 7991
• a: 8.8042 ± 0.0017 Å
• b: 13.872 ± 0.003 Å
• c: 15.012 ± 0.003 Å
• α: 113.273 ± 0.004°
• β: 91.702 ± 0.004°
• γ: 108.265 ± 0.004°
• Cell volume: 1574.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No