Information card for entry 7703150

Structure parameters

• Formula: C20 H38 Cu5 Fe2 Ho N22 Na O21
• Calculated formula: C20 H38 Cu5 Fe2 Ho N22 Na O21
• SMILES: C1C2=[O][Cu]34[NH2]CC5=[O][Cu]67([O](=[N]35)[Ho]358([O]4=[N]2[Cu]2([N]#C[Fe](C#N)(C#N)(N=O)(C#N)C#N)([NH2]1)[O]=C1[N](=[O]32)[Cu]2([O]5=[N]3[Cu]4([O]8=[N]7C(=[O]4)C[NH2]6)[NH2]CC3=[O]2)[NH2]C1)([OH2])([OH2])[OH2])[N]#C[Fe](C#N)(C#N)(N=O)(C#N)C#N.[Na+].O.O.O.O.O.O
• Title of publication: Investigating the effect of lanthanide radius and diamagnetic linkers on the framework of metallacrown complexes.
• Authors of publication: Yang, Hua; Meng, Yan-Xia; Tian, Hai-Quan; Li, Da-Cheng; Zeng, Su-Yuan; Song, You; Dou, Jian-Min
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1955 - 1962
• a: 17.3041 ± 0.0015 Å
• b: 14.277 ± 0.0012 Å
• c: 26.341 ± 0.002 Å
• α: 90°
• β: 127.923 ± 0.003°
• γ: 90°
• Cell volume: 5133.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No