Information card for entry 4317473

Structure parameters

• Formula: C41 H46 Cl5 Gd N10 Ni O12
• Calculated formula: C41 H43 Cl5 Gd N10 Ni O12
• SMILES: [Gd]123456([O]7[Ni]89%10%11[O]1c1c%12cc(Cl)cc1C=[N]%10CCN1CC[N]%11=Cc%10c7c(cc(Cl)c%10)C=[N]6CC[N]4(CC[N]5=C%12)CC[N]2=Cc2c([O]39)c(cc(Cl)c2)C=[N]8CC1)[O]=CN(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: A Study on the Novel d-f Heterodinuclear Gd(III)-Ni(II) Cryptate: Synthesis, Crystal Structure, and Magnetic Behavior
• Authors of publication: Qiu-Yun Chen; Qin-Hui Luo; Li-Min Zheng; Zhi-Lin Wang; Jiu-Tong Chen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 605 - 609
• a: 19.6609 ± 0.0012 Å
• b: 11.871 ± 0.0006 Å
• c: 21.4993 ± 0.0012 Å
• α: 90°
• β: 97.813 ± 0.001°
• γ: 90°
• Cell volume: 4971.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No