Information card for entry 7227738

Structure parameters

• Formula: C58 H96 Cu5 Gd2 N6 O34
• Calculated formula: C58 H96 Cu5 Gd2 N6 O34
• SMILES: [NH]12Cc3cccc4[O](C)[Gd]56789%10[O](c34)[Cu]31([OH]5[Cu]14[OH]9[Cu]59([NH](Cc%11c(c(ccc%11)[O]7C)[O]85)CC5[O]9[Cu]789[NH](C5)Cc5cccc%11[O](C)[Gd]%12%13%14([O](C)c%15c%16c(ccc%15)C[NH]%15CC([O]3[Cu]%15([O]%12%16)([OH]1%13)[O]=C(O%14)C)C2)([O]7c5%11)([OH]48)[O]=C(C)O9)[O]=C(O%10)C)[O]=C(C)O6.N(=O)(=O)[O-].C(C)O.C(C)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: 12.813 ± 0.003 Å
• b: 16.135 ± 0.003 Å
• c: 19.072 ± 0.004 Å
• α: 90°
• β: 105.84 ± 0.03°
• γ: 90°
• Cell volume: 3793.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0563
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No