Information card for entry 7108700

Structure parameters

• Formula: C96 H170 Mo4 N6 O82 Sm12
• Calculated formula: C96 H106 Mo4 N6 O77 Sm12
• SMILES: [Sm]1234567[N]8=Cc9c(cccc9)[O]1[Sm]19%10%11%12%13[N](=Cc%14c(cccc%14)O1)C[C@@H]1C[OH][Sm]%14%15%16%17%18%19([O]91)[O]1[Sm]9%20%21%22%23%24([O@@H]%25[Sm]%26%27%28%29%30([N](=Cc%31c(cccc%31)O%30)C[C@@H]%30C[OH][Sm]%31%32%25%33([O]%26%30)([O]%25[Sm]%30%26%34%35%36%37([O@@H]%38[Sm]%39%40%41%42%43([N](=Cc%44c(cccc%44)O%41)C[C@@H]%41C[OH][Sm]%44%45%38%46([O]%42%41)([O]([Sm]%38%41([O]%46[Mo](=O)([O]%19%24)[O]%33%37)([O@H]%11%14)([O]%45C(=[O]%38)C)([O]=C(C)[O]%12%41)([O]=C([O]%13%15)C)[O]%16C(C)=[O]%17)[Mo@@]([O]%43[Sm]%11%12%13%14%15([N](=Cc%16c(cccc%16)[O]%40%12)C[C@H](C[OH]4)[O]3%13)[O]3[Sm]4%12([N](=Cc%13c(cccc%13)[O]%29%12)C[C@@H]3C[OH]%11)([O]2[C@H](C8)C[OH]4)(O[Mo@@]1([O]5%10)=O)([O]%27[Mo@]%25(O%14)=O)[O@H]7%15)(O6)=O)([O]%39C(C)=[O]%35)[O]%36C(C)=[O]%44)[O]%34C(C)=[O]%26)[O]%31C(=[O]%30)C)([O]%28C(C)=[O]%21)[O]%22C(C)=[O]%32)[O]%20C(=[O]%23)C)[O]%18C(=[O]9)C.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O.O.[Sm]1234567[N]8=Cc9c(cccc9)[O]1[Sm]19%10%11%12%13[N](=Cc%14c(cccc%14)O1)C[C@H]1C[OH][Sm]%14%15%16%17%18%19([O]91)[O]1[Sm]9%20%21%22%23%24([O@H]%25[Sm]%26%27%28%29%30([N](=Cc%31c(cccc%31)O%30)C[C@H]%30C[OH][Sm]%31%32%25%33([O]%26%30)([O]%25[Sm]%30%26%34%35%36%37([O@H]%38[Sm]%39%40%41%42%43([N](=Cc%44c(cccc%44)O%41)C[C@H]%41C[OH][Sm]%44%45%38%46([O]%42%41)([O]([Sm]%38%41([O]%46[Mo](=O)([O]%19%24)[O]%33%37)([O@@H]%11%14)([O]%45C(=[O]%38)C)([O]=C(C)[O]%12%41)([O]=C([O]%13%15)C)[O]%16C(C)=[O]%17)[Mo@]([O]%43[Sm]%11%12%13%14%15([N](=Cc%16c(cccc%16)[O]%40%12)C[C@@H](C[OH]4)[O]3%13)[O]3[Sm]4%12([N](=Cc%13c(cccc%13)[O]%29%12)C[C@H]3C[OH]%11)([O]2[C@@H](C8)C[OH]4)(O[Mo@]1([O]5%10)=O)([O]%27[Mo@@]%25(O%14)=O)[O@@H]7%15)(O6)=O)([O]%39C(C)=[O]%35)[O]%36C(C)=[O]%44)[O]%34C(C)=[O]%26)[O]%31C(=[O]%30)C)([O]%28C(C)=[O]%21)[O]%22C(C)=[O]%32)[O]%20C(=[O]%23)C)[O]%18C(=[O]9)C.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.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: 22.588 ± 0.0002 Å
• b: 27.831 ± 0.0003 Å
• c: 28.6716 ± 0.0004 Å
• α: 90°
• β: 121.965 ± 0.001°
• γ: 90°
• Cell volume: 15291.3 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No