Information card for entry 7043317

Structure parameters

• Formula: C120 H120 Cl5 Gd7 N12 O40 Zn4
• Calculated formula: C120 H112 Cl5 Gd7 N12 O36 Zn4
• SMILES: c12ccccc1[N]1=Cc3c(c(ccc3)OC)[O]3[Gd]45678([O]9c%10c%11C=[N]4c4c(cccc4)[O]5[Gd]45%12%13%14([O]%15c%16ccccc%16[N]%16=Cc%17c%18c(ccc%17)[O](C)[Gd]%17%19%209([O]2[Zn]13(Cl)[O]8%20)([O]%18[Gd]1%15%16([O]2c3c(C=[N]8c9c(cccc9)[O]%17[Zn]28(Cl)[O]%191)cccc3OC)([OH2])([O]65)[O]7%12)[O](c%10ccc%11)C)[O]1c2ccccc2[N]2[Gd]35671([O]1c8c(C=[N]9c%10c(cccc%10)[O]%10[Gd]%11%12%15%16([O]%17c%18ccccc%18[N]%18=Cc%19c(c(ccc%19)OC)[O]%19[Gd]%20%21([N](=Cc%22c(c(ccc%22)[O]%12C)[O]%15%20)c%12c(cccc%12)[O]4%21)([OH2])([O]%135)([O]%146)[O]%16[Zn]%17%18%19Cl)([O](c4c([O]3%11)c(C=2)ccc4)C)[O]7[Zn]19%10Cl)cccc8OC)[OH2])[OH2].N#CC.C(#N)C.N#CC.[Cl-].N#CC
• Title of publication: Unusual undecanuclear heterobimetallic Zn4Ln7 (Ln = Gd, Dy) nano-sized clusters encapsulating two peroxide anions through spontaneous intake of dioxygen
• Authors of publication: Ke, Hongshan; Lu, Xiaohua; Wei, Wen; Wang, Wenyuan; Xie, Gang; Chen, Sanping
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 16.0223 ± 0.0013 Å
• b: 19.4348 ± 0.0014 Å
• c: 27.978 ± 0.002 Å
• α: 71.957 ± 0.001°
• β: 75.918 ± 0.001°
• γ: 66.901 ± 0.001°
• Cell volume: 7545.3 ± 1 ų
• Cell temperature: 177 ± 2 K
• Ambient diffraction temperature: 177.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No