Information card for entry 4344570

Structure parameters

• Formula: C90 H64 Cl4 Co4 N38 O25
• Calculated formula: C90 H64 Cl4 Co4 N38 O25
• SMILES: c1cccc2[n]1[Co]1345N(=C(C)c6c[n]7c(c[n]16)C(=N1=Nc6[n](cccc6)[Co]6871[n]1ccccc1N=N6=C(C)c1c[n]6c(C(C)=N7=Nc9[n](cccc9)[Co]9%1067[n]6ccccc6N=N9=C(C)c6c[n]7c(c[n]%106)C(=N6=Nc9[n](cccc9)[Co]9%1076[n]6ccccc6N=N9=C(C)c6c[n]5c(C(C)=N4=Nc4[n]3cccc4)c[n]%106)C)c[n]81)C)=N2.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O=CN(C)C.C(=O)N(C)C.CN(C)C=O.O.O.[O-]Cl(=O)(=O)=O.O=CN(C)C.O=CN(C)C.C(=O)N(C)C.O
• Title of publication: Redox Modulation of Spin Crossover within a Cobalt Metallogrid.
• Authors of publication: Shen, Fuxing; Huang, Wei; Wu, Dayu; Zheng, Zhe; Huang, Xing-Cai; Sato, Osamu
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 902 - 908
• a: 21.314 ± 0.004 Å
• b: 15.745 ± 0.003 Å
• c: 33.445 ± 0.006 Å
• α: 90°
• β: 93.48 ± 0.005°
• γ: 90°
• Cell volume: 11203 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1765
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2548
• Weighted residual factors for all reflections included in the refinement: 0.2992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No