Information card for entry 7108698

Structure parameters

• Common name: SC-EDG-07-2012-020966
• Formula: C96 H170 Gd12 Mo4 N6 O82
• Calculated formula: C94 H106 Gd12 Mo4 N6 O73
• SMILES: [Gd]1234567[N]8=Cc9c(cccc9)[O]1[Gd]19%10%11%12%13[N](=Cc%14c(cccc%14)O1)CC1C[OH][Gd]%14%15%16%17%18%19([O]91)[O]1[Gd]9%20%21%22%23%24([O]%14[Mo]%14([O]%25[Gd]%26%27%28%29%30%31([O]%32[Gd]%33%34([N](=Cc%35c(cccc%35)O%33)CC%32C[OH]%26)([O]%26[Gd]%32%33%35%36([N](=Cc%37c%26cccc%37)CC%26C[OH][Gd]%37%38%39%40([N](=Cc%41c(cccc%41)[O]%37[Gd]%37%41%42%43%44%45[N](=Cc%46c(cccc%46)O%37)CC%37C[OH][Gd]%46%47%48%49%50([O]%41%37)([O]([Gd]%37%41([O]%14%46)([OH]%11%15)([O]%50C(=[O]%37)C)([O]=C(C)[O]%12%41)([O]=C(C)[O]%13%16)[O]%17C(=[O]%18)C)[Mo]([O]%40%42)(O6)=O)[OH]%43[Gd]6%11%25([O]%27[Mo]([O]%34%35)(O%39)=O)([O]%29C(=[O]6)C)([O]=C(C)[O]%44%11)([O]%47C(C)=[O]%48)[O]=C([O]%45%49)C)CC(C[OH]4)[O]3%38)([O]%33%26)[OH]7%36)([O]2C(C8)C[OH]%32)O[Mo]1([O]5%10)=O)([OH]9%28)([O]%22C(C)[OH]%21)[O]%30C(C)=[O]%23)[O]%24C(C)O%31)=O)[O]%19C(=[O]%20)C.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.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: 22.539 ± 0.003 Å
• b: 27.768 ± 0.004 Å
• c: 28.619 ± 0.003 Å
• α: 90°
• β: 121.916 ± 0.008°
• γ: 90°
• Cell volume: 15204 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1043
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No