Information card for entry 2020906

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[diamminediaquacopper(II)]-μ-1,2,4-triazol-4-ide-3-carboxylato-κ^3^<i>N</i>^1^:<i>N</i>^4^,<i>O</i>-[diamminecopper(II)]-μ-1,2,4-triazol-4-ide-3-carboxylato-κ^3^<i>N</i>^4^,<i>O</i>:<i>N</i>^1^] dihydrate]
• Formula: C3 H11 Cu N5 O4
• Calculated formula: C3 H11 Cu N5 O4
• SMILES: [Cu]12([n]3c(nn([Cu]([NH3])([OH2])(n4nc5[n]([Cu]6([NH3])(OC5=O)([n]5c(nn([Cu]([NH3])([OH2])([OH2])[NH3])c5)C(=O)O6)[NH3])c4)([NH3])[OH2])c3)C(=O)O1)([NH3])(n1c(nnc1)C(O2)=O)[NH3].O.O.O.O
• Title of publication: Complexes of nickel(II) and copper(II) with 1,2,4-triazole-3-carboxylic acid and of cobalt(III) with 3-amino-1,2,4-triazole-5-carboxylic acid
• Authors of publication: Liu, Feng-Yi; Zhou, Dong-Mei; Zhao, Xiao-Lan; Kou, Jun-Feng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 1010 - 1016
• a: 7.2183 ± 0.0014 Å
• b: 7.4079 ± 0.0015 Å
• c: 9.887 ± 0.002 Å
• α: 72.45 ± 0.03°
• β: 68.82 ± 0.03°
• γ: 62.74 ± 0.03°
• Cell volume: 432.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes