Information card for entry 2021320

Structure parameters

• Chemical name: Poly[bis{μ~4~-4,4'-[1,4-phenylenebis(oxy)]dibenzoato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''}bis{μ~2~-[bis(2-hydroxyethyl)amino]ethanolato-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'':κ<i>O</i>}tricopper(II)]
• Formula: C52 H52 Cu3 N2 O18
• Calculated formula: C52 H52 Cu3 N2 O18
• SMILES: C1(c2ccc(cc2)Oc2ccc(Oc3ccc(cc3)C(=O)[O-])cc2)=[O][Cu]234[O](CC[N]2(CC[OH]4)CC[OH]3)[Cu]2(O1)[O]=C(c1ccc(cc1)Oc1ccc(Oc3ccc(cc3)C(=O)[O-])cc1)O[Cu]134[N](CC[O]21)(CC[OH]3)CC[OH]4
• Title of publication: Controlled interpenetration of 4^4^ networks: syntheses and structures of two Cu~3~-cluster coordination polymers
• Authors of publication: Sun, Guanghui; Xie, Weilian; Xiao, Hong; Xu, Guohai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 16.0209 ± 0.001 Å
• b: 9.3823 ± 0.0005 Å
• c: 16.6801 ± 0.0008 Å
• α: 90°
• β: 99.563 ± 0.004°
• γ: 90°
• Cell volume: 2472.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes