Information card for entry 4349398

Structure parameters

• Formula: C80 H72 Gd4 N4 O22
• Calculated formula: C80 H69 Gd4 N4 O22
• SMILES: C[O]1c2cccc3c2[O]2[Gd]45671([O]1c8c(C=[N]9[C@@H](C[N]%10=Cc%11cccc%12c%11[O]%11[Gd]%13%14%15([O](c%16cccc%17C=[N]%18[C@@H](C[N](=C3)[Gd]3%192%18([O]%13c%16%17)([O]5%14[Gd]219%10%11([O]=C(c1ccccc1)[O]62)[O]=C(c1ccccc1)O%19)[O]=C(c1ccccc1)[O]%153)C)C)([O]%12C)([O]=C(c1ccccc1)O7)OC(=O)c1ccccc1)C)cccc8[O]4C)OC(=O)c1ccccc1.O.C[O]1c2cccc3c2[O]2[Gd]45671([O]1c8c(C=[N]9[C@H](C[N]%10=Cc%11cccc%12c%11[O]%11[Gd]%13%14%15([O](c%16cccc%17C=[N]%18[C@H](C[N](=C3)[Gd]3%192%18([O]%13c%16%17)([O]5%14[Gd]219%10%11([O]=C(c1ccccc1)[O]62)[O]=C(c1ccccc1)O%19)[O]=C(c1ccccc1)[O]%153)C)C)([O]%12C)([O]=C(c1ccccc1)O7)OC(=O)c1ccccc1)C)cccc8[O]4C)OC(=O)c1ccccc1.O
• Title of publication: Enhancement of Magnetocaloric Effect through Fixation of Carbon Dioxide: Molecular Assembly from Ln₄ to Ln₄ Cluster Pairs.
• Authors of publication: Wu, Jianfeng; Li, Xiao-Lei; Zhao, Lang; Guo, Mei; Tang, Jinkui
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 4104 - 4111
• a: 15.085 ± 0.016 Å
• b: 15.274 ± 0.017 Å
• c: 20.8 ± 0.02 Å
• α: 102.53 ± 0.02°
• β: 106.542 ± 0.018°
• γ: 90.27 ± 0.02°
• Cell volume: 4473 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1653
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.2504
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No