Information card for entry 4349073

Structure parameters

• Formula: C68 H310 Cl13 Gd27 O247
• Calculated formula: C68 H132 Cl8 Gd27 O167
• SMILES: [Gd]1234567[O]8[Gd]9%10%11%12%13([O]1[Gd]1%14%15%16([O]2[Gd]8([O]91)([O]=C(CC)O5)([O]=C(CC)O%13)([OH2])([OH2])[OH2])([O]1[Gd]2589([O]%13[Gd]%17%18%19%20%21%22[O]%23[Gd]%24%25%26%27([O]%28[Gd]%29%30%31%32([O]%10[Gd]%10%33%34([O]%30[Gd]%30%35%36%37%38%39([O]%29[Gd]%29%40%28([O]%30[Gd]%28%30%41%42%43([O]%44[Gd]%45%46%47%48([O]%30[Gd]%30([O]%28[Gd]%28%49%50%51%44([O]%45%30)[O]%30[Gd]%44%45%52%53%54([O]%55[Gd]%56%57%58%59%60%61%62[O]%63[Gd]%64%651([O]1[Gd]%66%67%68%55%63([O]%44[Gd]([O]%56%66)([O]%45%57)([O]=C(CC)O%62)([OH2])([OH2])([OH2])([OH2])[OH2])([O]%44[Gd]%45([O]%17%46)([O]%48C%44=[O]%28%53)([O]%67C(=[O]%68)CC)([O]%21=C1[O]9%64)([O]%22C(CC)=[O]%45)([O]=C(CC)O%47)[OH2])[OH2])([O]%59=C([O]7[Gd]179([O]3[Gd]3%17%21%22([O]%28[Gd]%44%45%46([O]%17[Gd]%17%30([O]3[Gd]%28([O]%44%17)([O]=C(CC)O%45)([OH2])([OH2])([OH2])([OH2])[OH2])([O]%52=C([O]%581)[O]9%21)([O]%49=C([O]%37%41)[O]%39%46)([O]=C(CC)O%54)[O]=C(CC)O%51)([O]%10%36)([O]%34C(=[O]4%22)[O]%11%33)[OH2])([O]=C(CC)O7)[OH2])(OC(=[O]6)CC)([O]%60C(=[O]%61)CC)[OH2])[O]%15%65)([OH2])[OH2])[O]=C(CC)O%50)([O]=C(CC)O%43)([OH2])([OH2])([OH2])([OH2])[OH2])([O]%19=C([O]%24%29)[O]%40%42)[OH2])[OH2])([O]%31%35)([OH2])([OH2])[OH2])OC(=[O]%38)CC)(OC(=O)CC)([OH2])[OH2])([O]%25C(=[O]%148)[O]%12%32)([O]=C(CC)O%27)[OH2])([O]2[Gd]%13%23([O]=C(CC)O%20)([O]=C(CC)O%26)([OH2])([OH2])[OH2])[O]5%18)([O]=C(CC)O%16)[OH2])[OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Mixed-anion templated cage-like lanthanide clusters: Gd27 and Dy27
• Authors of publication: Zheng, Xiu-Ying; Peng, Jun-Bo; Kong, Xiang-Jian; Long, La-Sheng; Zheng, Lan-Sun
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 320
• a: 19.0866 ± 0.0005 Å
• b: 20.1645 ± 0.0004 Å
• c: 32.8057 ± 0.0007 Å
• α: 77.642 ± 0.002°
• β: 74.776 ± 0.002°
• γ: 69.343 ± 0.002°
• Cell volume: 11296.2 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No