Information card for entry 7227736

Structure parameters

• Formula: C58 H96 Cu5 N6 O34 Tb2
• Calculated formula: C58 H96 Cu5 N6 O34 Tb2
• SMILES: C[O]1c2c3c(ccc2)C[NH]2[Cu]456[O]3[Tb]37891([O]1c%10c(C[NH]%11[Cu]%121([O]8[Cu]1([O]47)[O]4[Cu]78%13[NH](Cc%14c%15c(ccc%14)[O](C)[Tb]%14%16%174([O]7%15)([O]4c7c(C[NH]%15CC(C2)[O]6[Cu]4%15([O]1%16)[O]=C(C)O%17)cccc7[O]%14C)[O]=C(O%13)C)CC([O]%128)C%11)[O]=C(O9)C)cccc%10[O]3C)[O]=C(O5)C.N(=O)(=O)[O-].CCO.C(C)O.CCO.N(=O)(=O)[O-].CCO.C(C)O.CCO
• 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: 12.795 ± 0.003 Å
• b: 16.128 ± 0.003 Å
• c: 19.041 ± 0.004 Å
• α: 90°
• β: 105.99 ± 0.03°
• γ: 90°
• Cell volume: 3777.2 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No