Information card for entry 7227739

Structure parameters

• Formula: C58 H96 Cu5 N6 O34 Yb2
• Calculated formula: C58 H96 Cu5 N6 O34 Yb2
• SMILES: C[O]1c2c3c(ccc2)C[NH]2CC4[O]5[Cu]672[O]3[Yb]23891([O]=C(O6)C)[O]1c6c(C[NH]%10CC%11C[NH]%12Cc%13c%14c(ccc%13)[O](C)[Yb]%13%15%16%17%18%19[O]%14[Cu]%14%12([O]%11[Cu]1%10([OH]3[Cu]([OH]%16[Cu]15([NH](C4)Cc3cccc([O]%15C)c3[O]%131)[O]=C(C)O%19)([OH]%17%14)[OH]78)[O]=C(C)O9)[O]=C(O%18)C)cccc6[O]2C.C(C)O.C(C)O.O=N(=O)[O-].OCC.N(=O)(=O)[O-].C(C)O.C(C)O.C(C)O
• Title of publication: Compartmental ligand approach for constructing 3d‒4f heterometallic [CuII5LnIII2] clusters: synthesis and magnetostructural properties
• Authors of publication: Jiang, Lin; Liu, Bin; Zhao, Hao-Wen; Tian, Jin-Lei; Liu, Xin; Yan, Shi-Ping
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 1816
• a: 12.964 ± 0.005 Å
• b: 16.269 ± 0.006 Å
• c: 19.079 ± 0.007 Å
• α: 90°
• β: 105.362 ± 0.006°
• γ: 90°
• Cell volume: 3880 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No