Information card for entry 7703149

Structure parameters

• Formula: C20 H32 Cu5 Fe2 Gd N22 Na O18
• Calculated formula: C20 H32 Cu5 Fe2 Gd N22 Na O18
• SMILES: C1C2=[O][Cu]34[NH2]CC5=[O][Cu]67([N]#C[Fe](C#N)(C#N)(N=O)(C#N)C#N)[O](=[N]45)[Gd]458([O]3=[N]2[Cu]2([N]#C[Fe](C#N)(C#N)(N=O)(C#N)C#N)([NH2]1)[O]=C1C[NH2][Cu]3([N]1=[O]42)[O]=C1C[NH2][Cu]2([O]5=[N]7C(=[O]2)C[NH2]6)[N]1=[O]83)([OH2])([OH2])[OH2].[Na+].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: 17.2009 ± 0.0018 Å
• b: 14.259 ± 0.0014 Å
• c: 26.185 ± 0.003 Å
• α: 90°
• β: 127.852 ± 0.002°
• γ: 90°
• Cell volume: 5071.1 ± 0.9 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: 0.1346
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No