Information card for entry 7223034

Structure parameters

• Formula: C98 H126 N6 O40 Sm4
• Calculated formula: C98 H124 N6 O40 Sm4
• SMILES: c12c(cc(cc2C=[N]2[Sm]345678(O1)[O]1c9c(cc(cc9C=[O][Sm]9%10%11%12%131([N](=Cc1c%14[O]9[Sm]9%15%16%17%18%19([N](=Cc%20c(c(cc(c%20)C)C=O)O9)C(C[O]4%16[Sm]49%16%20([N](=Cc%21c(c(cc(c%21)C)C=[O]8)[O]79)C(C[OH]%16)(C[OH]%20)CO)([O]5%17CC2(C[O]3%12%15)CO)([O]%19c2c(cc(cc2C=[O]4)C)[C@@H]2NC(CO2)(CO)CO)OC(=O)c2ccccc2)(C[O]6%13%18)CO)[O]=Cc%14cc(c1)C)C(C[OH]%10)(C[OH]%11)CO)OC(=O)c1ccccc1)C)[C@H]1NC(CO1)(CO)CO)C)C=O.CO.CO.CO.CO.CO.CO
• Title of publication: A series of tetranuclear lanthanide compounds constructed by in situ polydentate ligands: synthesis, structure, and SMM behaviour of the Dy4compound
• Authors of publication: Lin, Shuang-Yan; Li, Xiao-Lei; Ke, Hongshan; Xu, Zhikun
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 47
• Pages of publication: 9167
• a: 26.836 ± 0.0016 Å
• b: 16.9273 ± 0.001 Å
• c: 27.3958 ± 0.0016 Å
• α: 90°
• β: 118.806 ± 0.001°
• γ: 90°
• Cell volume: 10904.9 ± 1.1 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No