Information card for entry 7029535

Structure parameters

• Formula: C19 H21 Cl Cu N2 Na O9.5
• Calculated formula: C19 H21 Cl Cu N2 Na O9.5
• SMILES: c12c(cccc1C=[N]1CC(C[N]3=Cc4c(c(ccc4)OC)O[Cu]13O2)O)OC.[O-]Cl(=O)(=O)=O.O.[Na+]
• Title of publication: A mixed valent heterometallic Cu(II)/Na(I) coordination polymer with sodium-phenyl bonds.
• Authors of publication: Datta, Amitabha; Das, Kuheli; Massera, Chiara; Clegg, Jack K.; Sinha, Chittaranjan; Huang, Jui-Hsien; Garribba, Eugenio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 14
• Pages of publication: 5558 - 5563
• a: 9.7605 ± 0.0002 Å
• b: 17.0778 ± 0.0003 Å
• c: 12.4657 ± 0.0003 Å
• α: 90°
• β: 94.379 ± 0.002°
• γ: 90°
• Cell volume: 2071.82 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No