Information card for entry 7108699

Structure parameters

• Formula: C96 H170 Eu12 Mo4 N6 O82
• Calculated formula: C96 H112 Eu12 Mo4 N6 O76
• SMILES: [Eu]1234567[N]8=Cc9c(cccc9)[O]1[Eu]19%10%11%12%13[N](=Cc%14c(cccc%14)O1)CC1C[OH][Eu]%14%15%16%17%18%19([O]91)[O]1[Eu]9%20%21%22%23%24([O]%14[Mo]%14([O]%25[Eu]%26%27%28%29%30%31%32[O]%33[Eu]%34%35%36%37%25([O]%25[Eu]%38%39([N](=Cc%40c(cccc%40)O%38)CC%25C[OH]%34)([O]%25[Eu]%34%38%40%41([N](=Cc%42c%25cccc%42)CC%25C[OH][Eu]%42%43%44([N](=Cc%45c(cccc%45)[O]%42[Eu]%42%45%46%47%48([N](=Cc%49c(cccc%49)O%42)CC%42C[OH][Eu]%49%50%51([O]%45%42)([O]([Eu]%42%45([O]%14%49)([OH]%11%15)([O]%18C(=[O]%17)C)([O]=C(C)[O]%12%19)([O]%13C(=[O]%42)C)[O]=C(C)[O]%50%45)[Mo](O5)([O]%44%46)=O)([OH]%26%47)([O]=C(C)[O]%31%51)[O]%48C(C)=[O]%32)[O]%27C(C)[OH]%28)CC(C[OH]4)[O]3%43)([O]%38%25)(O[Mo]%33([O]%39%40)=O)[OH]7%41)([O]2C(C8)C[OH]%34)O[Mo]1([O]6%10)=O)([OH]9%35)([O]%37C(C)[OH]%21)[O]%22C(C)=[O]%23)([O]%30C(=[O]%29)C)[O]=C(C)[O]%20%36)=O)[O]=C(C)[O]%16%24.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O
• Title of publication: Molybdate templated assembly of Ln12Mo4-type clusters (Ln = Sm, Eu, Gd) containing a truncated tetrahedron core
• Authors of publication: Yong Zheng; Qian-Chong Zhang; La-Sheng Long; Rong-Bin Huang; Achim Muller; Jurgen Schnack; Lan-Sun Zheng; Zhiping Zheng
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 36
• a: 22.5903 ± 0.0002 Å
• b: 27.7436 ± 0.0003 Å
• c: 28.6154 ± 0.0004 Å
• α: 90°
• β: 122.041 ± 0.001°
• γ: 90°
• Cell volume: 15202.4 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No