Information card for entry 7703152

Structure parameters

• Formula: C20 H40 Cu5 Fe2 N22 Na O22 Sm
• Calculated formula: C20 H40 Cu5 Fe2 N22 Na O22 Sm
• SMILES: C1C2=[O][Cu]34([N]#C[Fe](C#N)(C#N)(N=O)(C#N)C#N)[NH2]CC5=[O][Cu]67[NH2]CC8=[O][Cu]9%10([NH2]CC%11=[O][Cu]%12%13[NH2]CC%14=[O][Cu]%15([NH2]1)[N]2=[O]3[Sm]([O]%15=[N]%12%14)([O]%13=[N]9%11)([O]%10=[N]68)([O]7=[N]45)([OH2])([OH2])[OH2])[N]#C[Fe](C#N)(C#N)(N=O)(C#N)C#N.O.O.O.O.O.[Na+].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: 16.9804 ± 0.0007 Å
• b: 14.2037 ± 0.0005 Å
• c: 20.7567 ± 0.001 Å
• α: 90°
• β: 93.464 ± 0.004°
• γ: 90°
• Cell volume: 4997 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No