Information card for entry 7021830

Structure parameters

• Formula: C52 H47 Cl4 Gd2 N4 O9
• Calculated formula: C52 H47 Cl4 Gd2 N4 O9
• SMILES: [Gd]12345([O]6[Gd]789([O]1c1c(C=[N]2c2c([N]3=Cc3c6cccc3)cccc2)cccc1)(Oc1c(C=[N]8c2c([N]9=Cc3c(O7)cccc3)cccc2)cccc1)O)([O]=C(C=C(O5)C)C)[O]=C(C)C=C(O4)C.ClCCl.ClCCl
• Title of publication: Series of dinuclear and tetranuclear lanthanide clusters encapsulated by salen-type and β-diketionate ligands: single-molecule magnet and fluorescence properties.
• Authors of publication: Sun, Wen-Bin; Han, Bing-Lu; Lin, Po-Heng; Li, Hong-Feng; Chen, Peng; Tian, Yong-Mei; Murugesu, Muralee; Yan, Peng-Fei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13397 - 13403
• a: 15.4707 ± 0.0006 Å
• b: 19.5166 ± 0.0008 Å
• c: 17.8732 ± 0.0008 Å
• α: 90°
• β: 91.072 ± 0.001°
• γ: 90°
• Cell volume: 5395.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No