Information card for entry 7227735

Structure parameters

• Formula: C50 H74 Cu5 F12 N4 O26 P2 Sm2
• Calculated formula: C50 H74 Cu5 F12 N4 O26 P2 Sm2
• SMILES: C[O]1c2cccc3c2[O]2[Sm]456781[O]1c9c(C[NH]%10CC%11[O]%12[Cu]1%10([OH]6[Cu]16[OH]5[Cu]52([NH](C3)CC2[O]5[Cu]35%10[NH](C2)Cc2cccc%13[O](C)[Sm]%14%15%16([O](C)c%17c%18c(ccc%17)C[NH](C%11)[Cu]%12([O]%14%18)([OH]1%15)[O]=C(O%16)C)([O]3c2%13)([OH]65)[O]=C(C)O%10)[O]=C(O7)C)[O]=C(C)O8)cccc9[O]4C.F[P](F)(F)(F)(F)[F-].OCC.O.FP(F)(F)(F)(F)[F-].C(C)O.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: 9.5555 ± 0.0019 Å
• b: 14.872 ± 0.003 Å
• c: 14.873 ± 0.003 Å
• α: 63.49 ± 0.03°
• β: 84.78 ± 0.03°
• γ: 71.57 ± 0.03°
• Cell volume: 1791.2 ± 0.9 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No