Information card for entry 7060048

Structure parameters

• Formula: C75 H98 Cl4 Gd5 N12 O32
• Calculated formula: C71 H86 Gd5 N12 O30
• SMILES: [Gd]123456[O]7[Gd]89%10(OC(=CC(=[O]8)C)C)[O]1C(=N/N=C/c1oc(cc1)C[O]1[Gd]8%11%12([O]9C(=N/N=C/c9oc(C[O]6[Gd]6%13%14(OC(=CC(=[O]%13)C)C)([O]2C(=CC(=[O]4)C)C)([O]3C(C(=[N]%14O)C)=N[N]5=Cc2oc(C[O]%108)cc2)[O]=C(C=C(O6)C)C)cc9)/C(=N/O)C)[O]([Gd]2341(OC(=CC(=[O]2)C)C)([O]%11C(=N/N=C/c1oc(C7)cc1)C(=[N]3O)C)OC(=CC(=[O]4)C)C)C(C)=CC(=[O]%12)C)C(=N\O)\C
• Title of publication: Structures and magnetic properties of novel Ln(iii)-based pentanuclear clusters: magnetic refrigeration and single-molecule magnet behavior
• Authors of publication: Wang, Wen-Min; Zhang, Tian-Tian; Wang, Dan; Cui, Jian-Zhong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19351 - 19359
• a: 14.5276 ± 0.0009 Å
• b: 15.8334 ± 0.001 Å
• c: 20.519 ± 0.0012 Å
• α: 86.122 ± 0.003°
• β: 74.422 ± 0.003°
• γ: 89.583 ± 0.003°
• Cell volume: 4535.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.02 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No