Information card for entry 7241537

Structure parameters

• Formula: C54 H68 N6 Ni3 O27 Tb2
• Calculated formula: C54 H68 N6 Ni3 O27 Tb2
• SMILES: [Tb]1234567[O](C)c8cccc(c8O1)C(=O)NC[C@@H]1C[N]8[Ni]9%10%11([OH]1)[O]1[Tb]%12%13%14%15([O](c%16cccc(C=8)c1%16)C)(Oc1c(C(=O)NC[C@@H]8C[N]%16[Ni]%17([O]3c3c(cccc3C=%16)[O]2C)([OH]8)([O]=C(C)O4)[O]=C(C)[O]%13[Ni]([O]=C(C)O5)(OC(C)=[O]%14)([O]6C(C)=[O]%10)([O]7%17)[O]%11%15)cccc1[O]%12C)[O]=C(C)O9.CC#N.CC#N.O.[Tb]1234567[O](C)c8cccc(c8O1)C(=O)NC[C@H]1C[N]8[Ni]9%10%11([OH]1)[O]1[Tb]%12%13%14%15([O](c%16cccc(C=8)c1%16)C)(Oc1c(C(=O)NC[C@H]8C[N]%16[Ni]%17([O]3c3c(cccc3C=%16)[O]2C)([OH]8)([O]=C(C)O4)[O]=C(C)[O]%13[Ni]([O]=C(C)O5)(OC(C)=[O]%14)([O]6C(C)=[O]%10)([O]7%17)[O]%11%15)cccc1[O]%12C)[O]=C(C)O9.CC#N.CC#N.O
• Title of publication: Tuning the coordination behavior of an unexplored asymmetric multidentate ligand for developing diverse heterometallic architectures with luminescent and magnetic properties
• Authors of publication: Song, Xue-Qin; Xia, Xue-Li; Song, Fu-Qiang; Liu, Guo-Hua; Wang, Li
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 4
• Pages of publication: 1000 - 1012
• a: 11.3623 ± 0.0004 Å
• b: 15.8821 ± 0.0006 Å
• c: 20.216 ± 0.0006 Å
• α: 99.724 ± 0.003°
• β: 93.835 ± 0.003°
• γ: 102.377 ± 0.003°
• Cell volume: 3491.9 ± 0.2 ų
• Cell temperature: 173 ± 10 K
• Ambient diffraction temperature: 173 ± 10 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: 0.0516
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No