Information card for entry 7042520

Structure parameters

• Formula: C78 H68 Co4 N12 O15
• Calculated formula: C78 H68 Co4 N12 O15
• SMILES: [Co]12345[N](N=C(c6ccccc6)O2)=Cc2cc6ccccc6[n]6[Co]([O]3c26)(OC(=O)C)([OH]C)[n]2c3c(cccc3)cc3c2O[Co]267([N](N=C(c8ccccc8)O6)=C3)[N](N=C(c3ccccc3)O2)=Cc2cc3ccccc3[n](c2O7)[Co]([n]2c3c(cc(C=[N]1N=C(c1ccccc1)O4)c2O5)cccc3)([OH]C)OC(=O)C.O(CC)CC
• Title of publication: A mixed-valence metallogrid [CoCo] with an unusual electronic structure and single-ion-magnet characterization.
• Authors of publication: Huang, Wei; Pan, Feifei; Wang, Zhenxing; Bai, Yan; Feng, Xuejun; Gu, Jiande; Ouyang, Zhong-Wen; Wu, Dayu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 5069 - 5075
• a: 14.9882 ± 0.0011 Å
• b: 15.0573 ± 0.0012 Å
• c: 17.68 ± 0.0013 Å
• α: 74.232 ± 0.002°
• β: 82.418 ± 0.002°
• γ: 66.125 ± 0.002°
• Cell volume: 3510.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No