Information card for entry 2205909

Structure parameters

• Chemical name: Chloro(pyridine-4-carbonitrile-κN^1^)(1,4,7-triazacyclononane- κ^3^N,N',N'')copper(II) perchlorate
• Formula: C12 H19 Cl2 Cu N5 O4
• Calculated formula: C12 H19 Cl2 Cu N5 O4
• SMILES: [Cu]12([NH]3CC[NH]1CC[NH]2CC3)([n]1ccc(cc1)C#N)Cl.Cl(=O)(=O)(=O)[O-]
• Title of publication: Chloro(pyridine-4-carbonitrile-κ<i>N</i>^1^)(1,4,7-triazacyclononane-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II) perchlorate
• Authors of publication: Yu-Hu Wang; Zhao-Dong Wang; Bin Li; Jie Qu; Xin Liu; Wen Gu; Wen-Zhen Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: m1101 - m1102
• a: 7.656 ± 0.003 Å
• b: 10.707 ± 0.005 Å
• c: 10.933 ± 0.005 Å
• α: 73.065 ± 0.006°
• β: 84.573 ± 0.007°
• γ: 86.058 ± 0.007°
• Cell volume: 852.7 ± 0.7 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: 0.0466
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes