Information card for entry 7043316

Structure parameters

• Formula: C120 H120 Cl5 Dy7 N12 O40 Zn4
• Calculated formula: C120 H112 Cl5 Dy7 N12 O36 Zn4
• SMILES: c12ccccc1[N]1=Cc3c(c(ccc3)OC)[O]3[Dy]45678([N]9=Cc%10c%11c(ccc%10)[O](C)[Dy]%10%12%13%14([O]2[Zn]13(Cl)[O]8%14)([O](c1c2c(C=[N]3c8c(cccc8)[O]8[Dy]%14%15%16%17([O]5c5ccccc95)([O]5c9ccccc9[N]9=Cc%18c%19c(ccc%18)[O](C)[Dy]%18%20%21%22%23%24[O]%25c%26ccccc%26[N]%26=Cc%27c(c(ccc%27)OC)[O]%27[Dy]%28%29%30([N](c%31c(cccc%31)[O]%14%29)=Cc%14c(c(ccc%14)[O]%21C)[O]%22%28)([OH2])([O]%14%16[Dy]%1659([O]5c9c(C=[N]%21c%22c(cccc%22)[O]%18[Zn]5%21(Cl)[O]%24%16)cccc9OC)([O]%19%20)([OH2])[O]%17%30%14)[O]%23[Zn]%25%26%27Cl)[O]56[Dy]638([O]%102)([O]2c3c(C=[N]8c9c(cccc9)[O]%12[Zn]28(Cl)[O]%136)cccc3OC)([O]7%155)[OH2])ccc1)C)[O]4%11)[OH2].[Cl-].C(#N)C.N#CC.N#CC.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: 16.2712 ± 0.0008 Å
• b: 19.3688 ± 0.0009 Å
• c: 27.8061 ± 0.0013 Å
• α: 72.155 ± 0.001°
• β: 75.157 ± 0.001°
• γ: 66.445 ± 0.001°
• Cell volume: 7556.2 ± 0.6 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: 0.0768
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No