Information card for entry 7060103

Structure parameters

• Formula: C58 H59 Cl2 N O22 Zr6
• Calculated formula: C58 H58 Cl2 N O22 Zr6
• SMILES: [Zr]12345678([O]9[Zr]%10%11%12%13%14%15([OH]1)([OH][Zr]1%16%17%18%199([OH]2)([O]=C(O%11)c2ccc(C9=[O][Zr]%11%20%21%22%23%24%25([OH][Zr]%26%27%28%29%30%31([OH][Zr]%32%33%34%35([O]%11%26)(OC(=[O]%27)c%11ccc(C(=[O]4)O1)cc%11)([O]=C(O%21)c1ccc(C(=[O]%10)O3)cc1)([OH]%20)[cH]1[cH]%32[cH]%33[cH]%34[cH]%351)(O9)[cH]1[cH]%28[cH]%29[cH]%30[cH]%311)[cH]1[cH]%25[cH]%24[cH]%23[cH]%221)cc2)[cH]1[cH]%19[cH]%18[cH]%17[cH]%161)[cH]1[cH]%12[cH]%13[cH]%14[cH]%151)[cH]1[cH]5[cH]6[cH]7[cH]81.[Cl-].[Cl-].O=C(N(C)C)C.O
• Title of publication: Self-assembly of zirconocene-based metal‒organic capsules: the structure, luminescence sensing of Fe3+ and iodine capture
• Authors of publication: Chen, Siyuan; Cheng, Shuangjing; Zhao, Liang; Sun, Chunyi; Qin, Chao; Su, Zhongmin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 21255 - 21260
• a: 14.799 ± 0.0008 Å
• b: 16.2691 ± 0.001 Å
• c: 17.0541 ± 0.0009 Å
• α: 72.965 ± 0.002°
• β: 80.879 ± 0.003°
• γ: 80.069 ± 0.003°
• Cell volume: 3841.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.02 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: 0.1459
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No