Information card for entry 7704839

Structure parameters

• Formula: C102 H128 N16 Ni9 O33
• Calculated formula: C102 H128 N16 Ni9 O33
• SMILES: [Ni]12345[O]6[Ni]7([OH]3[Ni]38([O]9[Ni]%10%11([O]%12[Ni]%13%14([OH]%10[Ni]%10%15([O]%16[Ni]%17%18([O]([Ni]%19%20([OH]1[Ni]([OH]%17%20)([O]2=C9%16)([O]=C(O%19)c1ccccc1)(OC(=[O]5)c1ccccc1)[n]1[nH]c(cc1C)C)([O]=C(O%18)c1ccccc1)[n]1[nH]c(cc1C)C)=C6%12)([OH]%13%10)[O]=C(O%15)c1ccccc1)([O]=C(O%14)c1ccccc1)[n]1[nH]c(cc1C)C)([O]=C(O%11)c1ccccc1)[n]1[nH]c(cc1C)C)([OH]73)[O]=C(O8)c1ccccc1)([O]=CN(C)C)[n]1[nH]c(C)cc1C)([O]=C(O4)c1ccccc1)([O]=CN(C)C)[n]1[nH]c(cc1C)C.O=CN(C)C.OCC.O=CN(C)C
• Title of publication: Self-assembly of a nonanuclear Ni^II cluster via atmospheric CO₂ fixation: synthesis, structure, collision-induced dissociation mass spectrometry and magnetic property.
• Authors of publication: Tian, Xue-Fei; Ji, Bao-Qian; Feng, Lei; Sheng, Kai; Su, Yan-Min; Jagodič, Marko; Jagličić, Zvonko; Tung, Chen-Ho; Sun, Di
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 31
• Pages of publication: 10977 - 10982
• a: 14.819 ± 0.0003 Å
• b: 15.4014 ± 0.0003 Å
• c: 28.1536 ± 0.0003 Å
• α: 103.922 ± 0.001°
• β: 90.055 ± 0.001°
• γ: 112.649 ± 0.002°
• Cell volume: 5724.3 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0691
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No