Information card for entry 2020905

Structure parameters

• Chemical name: Bis(μ-1,2,4-triazol-4-ide-3-carboxylato)-κ^3^<i>N</i>^2^,<i>O</i>:<i>N</i>^1^;κ^3^<i>N</i>^1^:<i>N</i>^2^,<i>O</i>-bis[triamminenickel(II)] tetrahydrate
• Formula: C6 H28 N12 Ni2 O8
• Calculated formula: C6 H28 N12 Ni2 O8
• SMILES: [Ni]12(OC(=O)c3n1[n]([Ni]1(OC(=O)c4n1[n]2cn4)([NH3])([NH3])[NH3])cn3)([NH3])([NH3])[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: 7.1226 ± 0.0014 Å
• b: 9.0134 ± 0.0018 Å
• c: 9.1203 ± 0.0018 Å
• α: 103.16 ± 0.03°
• β: 107.48 ± 0.03°
• γ: 106.69 ± 0.03°
• Cell volume: 502.4 ± 0.3 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: 0.0294
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes