Information card for entry 7042772

Structure parameters

• Formula: C112 H162 Fe2 Gd2 N26 Ni4 O36
• Calculated formula: C112 H154 Fe2 Gd2 N26 Ni4 O36
• SMILES: c12c3cccc1C=[N]1CC(C[N]4=Cc5cccc6[O](C)[Gd]789%10%11([O]%12c%13c(C=[N]%14CC(C[N]%15=Cc%16c([O]7[Ni]%12%14%15[N]#C[Fe](C#[N][Ni]7%12%14[N]%15=Cc%17c%18c(ccc%17)[O](C)[Gd]%17%19%20%21([O]%22c%23c(C=[N]%24CC(C[N]%25=Cc%26c([O]%17[Ni]%22%24%25[N]#C[Fe](C#[N][Ni]14([O]2%10)[O]%11c56)(C#N)(C#N)(C#N)C#N)c([O]%19C)ccc%26)(C)C)cccc%23[O]%20C)([O]7%18)([O]%12c1c(C=[N]%14CC(C%15)(C)C)cccc1[O]%21C)[OH2])(C#N)(C#N)(C#N)C#N)c([O]8C)ccc%16)(C)C)cccc%13[O]9C)([O]3C)[OH2])(C)C.O=CN(C)C.N(C)(C=O)C.N#CC.O.O.O.O.O.O.O.O=CN(C)C.N(C)(C=O)C.N#CC.O.O.O.O.O.O.O
• Title of publication: Metallocyclic Ni4Ln2M2 single-molecule magnets
• Authors of publication: Liu, Mei-Jiao; Hu, kong-Qiu; Liu, Cai-Ming; Cui, Ai-Li; Kou, Hui-Zhong
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 20.0731 ± 0.0002 Å
• b: 15.9253 ± 0.0002 Å
• c: 27.5474 ± 0.0003 Å
• α: 90°
• β: 128.606 ± 0.001°
• γ: 90°
• Cell volume: 6881.56 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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 all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No