Information card for entry 2019650

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[di-μ~2~-acetato-1:2κ^2^<i>O</i>:<i>O</i>';3:4κ^2^<i>O</i>:<i>O</i>'-tetrakis[μ~3~-(pyridin-2-yl)methanolato-κ^2^<i>N</i>:<i>O</i>]-1:2:4κ^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>;2:3:4κ^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>;1:2:3κ^4^<i>O</i>:<i>O</i>:<i>N</i>,<i>O</i>;1:3:4κ^4^<i>O</i>:<i>O</i>:<i>N</i>,<i>O</i>-tetracopper(II)]-di-μ~2~-diacetamidato-1:4'κ^2^<i>N</i>^1^:<i>N</i>^5^;3:2'κ^2^<i>N</i>^1^:<i>N</i>^5^] acetonitrile monosolvate]
• Formula: C34 H33 Cu4 N11 O8
• Calculated formula: C34 H33 Cu4 N11 O8
• SMILES: [Cu]1234(N=C=NC#N)[n]5c(cccc5)C[O]54[Cu]467([O]=C(O1)C)[n]1c(cccc1)C[O]17[Cu]78([n]9c(C[O]247)cccc9)(N=C=NC#N)OC(C)=[O][Cu]251([n]1c(C[O]238)cccc1)[N]#CN=C=N[Cu]12(OC(=[O]3)C)([O]45Cc7[n](cccc7)[Cu]3478)[n]3c(cccc3)C[O]13[Cu]145(N=C=NC#[N]6)[n]5c(cccc5)C[O]47[Cu]43([n]3c(C[O]428)cccc3)[O]=C(O1)C.N#CC.N#CC
• Title of publication: A one-dimensional coordination polymer with a capped [Cu~4~O~4~] cubane core assembled from 2-(hydroxymethyl)pyridine
• Authors of publication: Lv, Hong-Mei; Wang, Su-Na; Li, Da-Cheng; Dou, Jian-Min
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• a: 10.316 ± 0.001 Å
• b: 19.7793 ± 0.0019 Å
• c: 10.6749 ± 0.0011 Å
• α: 90°
• β: 118.437 ± 0.002°
• γ: 90°
• Cell volume: 1915.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes