Information card for entry 7227737

Structure parameters

• Formula: C50 H74 Cu5 N6 O30 Tm2
• Calculated formula: C50 H74 Cu5 N6 O30 Tm2
• SMILES: C(C)O.[Cu]123[O]4[Tm]56789%10[O]=C(C)O[Cu]%11%12([NH](CC%13C[NH]%14Cc%15c%16c(ccc%15)[O](C)[Tm]%15%17%18%19%20([O]%16[Cu]%14([O]%11%13)([O]1%17)[O]=C(O%19)C)[O]1c%11c(C[NH]%13CC%14C[NH]%16Cc%17c(c(ccc%17)[O]5C)[O]6[Cu]4%16([O]%14[Cu]1%13([O]2%18)[O]=C(C)O%20)[O]=C(O%10)C)cccc%11[O]%15C)Cc1cccc([O]8C)c1[O]7%12)[O]39.O=N(=O)[O-].N(=O)(=O)[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: 12.8616 ± 0.0003 Å
• b: 16.2208 ± 0.0004 Å
• c: 18.8147 ± 0.0005 Å
• α: 90°
• β: 104.605 ± 0.003°
• γ: 90°
• Cell volume: 3798.39 ± 0.17 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: 0.081
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No