Information card for entry 7227732

Structure parameters

• Formula: C54 H74 Cu5 Ho2 N10 O28
• Calculated formula: C54 H74 Cu5 Ho2 N10 O28
• SMILES: C[O]1c2c3c(ccc2)C[NH]2CC4[O]5[Cu]672[O]3[Ho]23891([O]1c%10c([O]2C)cccc%10C[NH]2CC%10C[NH]%11Cc%12c%13c(ccc%12)[O](C)[Ho]%12%14%15%16%17%18[O]%13[Cu]%13%11([O]%10[Cu]12([O]3[Cu]([O]69)([O]%15%13)[O]%16[Cu]15([NH](C4)Cc2cccc([O]%14C)c2[O]%121)[O]=C(C)O%18)[O]=C(O8)C)[O]=C(O%17)C)[O]=C(O7)C.CC#N.CC#N.O=N(=O)[O-].N(=O)(=O)[O-].N#CC.N#CC
• 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: 13.51 ± 0.005 Å
• b: 14.382 ± 0.005 Å
• c: 18.388 ± 0.007 Å
• α: 90°
• β: 92.036 ± 0.006°
• γ: 90°
• Cell volume: 3571 ± 2 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: 0.0585
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No