Information card for entry 7107718

Structure parameters

• Formula: C470 H598 Cu36 Dy24 N24 O297
• Calculated formula: C496 H558 Cu36 Dy24 N38 O258
• SMILES: [Dy]1234567[OH]8[Dy]9%10%11%12%13(OC(=[O]2)c2ccccc2)[OH]1[Dy]12%14%15([O]=C(O3)c3ccccc3)([OH]C)[OH]9[Dy]83([OH]4%15)([O]=C(O%13)c4ccccc4)(OC(=[O]2)c2ccccc2)([OH]C)[O]=C(c2ccccc2)O[Cu]42(OC(=[O]3)c3ccccc3)[OH]5[Cu]35[OH][Cu]89([O]=C(O3)c3ccccc3)[OH]3[Dy]%13%15%16%17%18%19[OH]%20[Dy]%21%22%23%24%25([O]=C(O%16)c%16ccccc%16)([OH]C)[OH]%16[Cu]%26%27[OH][Cu]%28(OC(=[O]%27)c%27ccccc%27)[OH]%27[Dy]%29%30%31%32%33%34[OH]%35[Dy]%36%37%38%39%40([O]=C(O%33)c%33ccccc%33)[OH]%33[Cu]%41%42[OH][Cu]%43%44(OC(=[O]%42)c%42ccccc%42)[OH]%42[Dy]%45%46%47%48%49%50[OH]%51[Dy]%52%53%54%55%56([O]=C(O%49)c%49ccccc%49)[OH]%45[Dy]%45%49%57([O]=C(O%56)c%56ccccc%56)([OH]C)(OC(c%56ccccc%56)=[O][Cu]%56%42(OC(=[O]%57)c%42ccccc%42)[OH]%47[Cu]%42%47([OH]%43%48)[OH][Cu]%43%33([O]=C(O%42)c%33ccccc%33)[OH]%37[Cu]%33([OH]%36%41)([O]=N(=[O]%56)[O]%44%47%43)[O]=C(c%36ccccc%36)O[Dy]%36%37([OH]C)([OH]%29%39)([O]=C(O%33)c%29ccccc%29)(OC(=[O]%29)c%33ccccc%33)[OH]%38[Dy]%33%35([OH]%30%36)([O]=C(O%40)c%35ccccc%35)([OH]C)([O]=C(O%37)c%35ccccc%35)[O]=C(c%35ccccc%35)O[Cu]%35%27(OC(=[O]%33)c%27ccccc%27)[OH]%31[Cu]%29%27([OH]%28%32)[OH][Cu]%16([O]=C(O%34)c%16ccccc%16)[OH]%21[Cu]%16([OH]%25%26)(ON(=[O]%35)=[O]%27)[O]=C(c%21ccccc%21)O[Dy]%25%30%20([OH]C)([O]=C(O%16)c%16ccccc%16)([O]=C(O%15)c%15ccccc%15)[OH]%24[Dy]%15([OH]C)([OH]%18%23)([OH]%19%25)([O]=C(O%22)c%16ccccc%16)(OC(=[O]%30)c%16ccccc%16)OC(c%16ccccc%16)=[O][Cu]3%16([O]=C(O%15)c3ccccc3)[OH]%13[Cu]3([OH]8%17)[OH][Cu]([OH]65)([OH]74)([O]=C(O3)c3ccccc3)[O]9N(=[O]%16)=[O]2)[OH]%52[Dy]2%51([OH]C)([OH]%46%45)([O]=C(O%50)c3ccccc3)(OC(=[O]%49)c3ccccc3)[O]=C(c3ccccc3)O[Cu]34(OC(=[O]2)c2ccccc2)[OH]%53[Cu]25[OH][Cu]67([O]=C(O2)c2ccccc2)[OH]2[Dy]89%13%15%16%17[OH]%18[Dy]%19%20%21%22%23([OH]C)([O]=C(O%16)c%16ccccc%16)[OH]%16[Cu]%24%25[OH][Cu]%26%27([O]=C(O%24)c%24ccccc%24)[OH]%24[Dy]%28%29%30%31%32%33[OH]%34[Dy]%35%36%37%38%39(OC(=[O]%32)c%32ccccc%32)[OH]%32[Cu]%40%41[OH][Cu]%42%43([O]=C(O%41)c%41ccccc%41)[OH]%11[Cu]%11(OC(=[O]1)c1ccccc1)(OC(=[O]%14)c1ccccc1)[OH]%10[Cu]1%10([OH]%12%42)[OH][Cu]%12%32([O]=C(O1)c1ccccc1)[OH]%36[Cu]1([OH]%35%40)([O]=N(=[O]%11)[O]%43%10%12)[O]=C(c%10ccccc%10)O[Dy]%10%11([OH]C)([OH]%28%38)([O]=C(O1)c1ccccc1)(OC(=[O]%33)c1ccccc1)[OH]%37[Dy]1%34([OH]C)([OH]%29%10)([O]=C(O%39)c%10ccccc%10)([O]=C(O%11)c%10ccccc%10)[O]=C(c%10ccccc%10)O[Cu]%10%24(OC(=[O]1)c1ccccc1)[OH]%30[Cu]1([OH]%26%31)[OH][Cu]%16([O]=C(O1)c1ccccc1)[OH]%19[Cu]1([OH]%20%25)(ON(=[O]%10)=[O]%27)[O]=C(c%10ccccc%10)O[Dy]%10%11%18([OH]C)([O]=C(O1)c1ccccc1)([O]=C(O%17)c1ccccc1)[OH]%21[Dy]1([OH]C)([OH]8%22)([OH]9%10)([O]=C(O%23)c8ccccc8)(OC(=[O]%11)c8ccccc8)OC(c8ccccc8)=[O][Cu]28([O]=C(O1)c1ccccc1)[OH]%13[Cu]1([OH]7%15)[OH][Cu]([OH]5%54)([OH]3%55)([O]=C(O1)c1ccccc1)[O]6N(=[O]8)=[O]4.O.O.O.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].OC.OC.OC.OC.OC.O.O.O.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].OC.OC.OC.OC.OC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Unique Nanoscale {CuII36LnIII24} (Ln = Dy and Gd) Metallo-rings
• Authors of publication: Ji-Dong Leng; Jun-Liang Liu; Ming-Liang Tong
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5286
• a: 21.277 ± 0.004 Å
• b: 30.998 ± 0.005 Å
• c: 32.288 ± 0.005 Å
• α: 70.341 ± 0.003°
• β: 73.958 ± 0.003°
• γ: 89.499 ± 0.003°
• Cell volume: 19190 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1459
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No