Information card for entry 4350082

Structure parameters

• Formula: C82 H66 Co4 N52 O56 Tm8
• Calculated formula: C82 H66 Co4 N52 O56 Tm8
• SMILES: C12c3cncc[n]3[Tm]3456(OC7c8cncc[n]8[Co]89%10%11[N]=7[O]5[Tm]57%12%13%14%15([O]23)[O]2([N]=1)[Tm]13%16%17%18([O]%19[N]%20=C(O1)c1cncc[n]1[Co]1%21%22%20[n]%20c(C%23=[N]1[O]1[Tm]%24%25%26%27%28%29%19[O]%19C%30c%31cncc[n]%31[Tm]%31%32%332%19([O]3%27[N]=C2c3cncc[n]3[Tm]3%19([O]%25[N]%22=C(c%22cncc[n]%21%22)O3)([O]%262)([O]%28[N]2=C(O%19)c3[n](ccnc3)[Co]3%192([n]2c(C%21=[N]3[O]%24[Tm]1(O%23)([O]=%30)(O%21)([OH]C)(ON(=O)=O)[OH2])cncc2)[n]1c(cncc1)C(=[N]%19[O]%29%32)O%33)([OH2])ON(=O)=O)[O]7[N]9=C(O%31)c1cncc[n]81)cncc%20)[n]1c(C(=[O][Tm]23([O]%12[N]%11=C(c7cncc[n]%107)O2)(OC2c7cncc[n]7[Co]78([n]9c(C(=[N]7[O]65)O4)cncc9)([N]=2[O]%143)[n]2c(C(=[N]8[O]%15%17)O%18)cncc2)([OH]C)(ON(=O)=O)[OH2])[O]%13%16)cncc1)([OH2])ON(=O)=O.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: A new family of {Co4Ln8} metallacrowns with a butterfly-shaped structure
• Authors of publication: Zhang, Hong-Gang; Du, Yu-Chang; Yang, Hua; Zhuang, Man-Yun; Li, Da-Cheng; Dou, Jian-Min
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1904
• a: 24.1637 ± 0.0009 Å
• b: 17.1973 ± 0.0009 Å
• c: 33.583 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13955.4 ± 1 ų
• Cell temperature: 128 ± 3 K
• Ambient diffraction temperature: 128 ± 3 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: 0.1213
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No