Information card for entry 2204519

Structure parameters

• Common name: catena-poly[(5,12-dimethyl-7,14-diphenyl-1,4,8,11- tetracyclotetradecane)copper(II) bis[[(5,12-dimethyl-7,14-diphenyl-1,4,8,11- tetracyclotetradecane)copper(II)]-μ-oxalato-[(acetonitrile)copper(II)]-μ- oxalato] diperchlorate]
• Chemical name: catena-poly[(5,12-dimethyl-7,14-diphenyl-1,4,8,11- tetracyclotetradecane)copper(II) bis[[(5,12-dimethyl-7,14-diphenyl-1,4,8,11- tetracyclotetradecane)copper(II)]-μ-oxalato-[(acetonitrile)copper(II)]-μ- oxalato] diperchlorate]
• Formula: C84 H114 Cl2 Cu5 N14 O24
• Calculated formula: C84 H114 Cl2 Cu5 N14 O24
• SMILES: [Cu]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2.[Cu]123[NH]4[C@@H](C)C[C@H]([NH]3CC[NH]2[C@@H](C[C@@H]([NH]1CC4)c1ccccc1)C)c1ccccc1.[Cu]123[NH]4[C@@H](C)C[C@H]([NH]3CC[NH]2[C@@H](C[C@@H]([NH]1CC4)c1ccccc1)C)c1ccccc1.[Cu]123[NH]4[C@@H](C)C[C@H]([NH]3CC[NH]2[C@@H](C[C@@H]([NH]1CC4)c1ccccc1)C)c1ccccc1.Cl(=O)(=O)(=O)[O-].CC#N.[Cu]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2.Cl(=O)(=O)(=O)[O-].CC#N
• Title of publication: A novel one-dimensional polymeric complex of a tetraaza-macrocycle‒copper(II) unit with a [Cu(C~2~O~4~)~2~(CH~3~CN)]^2{‒^} bridging anion
• Authors of publication: Li, Yanping; Yang, Pin; Huang, Zixiang; Xie, Fuxin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: m1710 - m1712
• a: 11.2419 ± 0.0005 Å
• b: 14.5966 ± 0.0007 Å
• c: 15.873 ± 0.0008 Å
• α: 64.813 ± 0.0012°
• β: 86.689 ± 0.0012°
• γ: 81.076 ± 0.0012°
• Cell volume: 2328.38 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0853
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes