Information card for entry 2021830

Structure parameters

• Chemical name: {μ-3-[(Carboxylatomethyl)sulfanyl]-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-4-ido-κ^2^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^,<i>O</i>}bis[diaquanickel(II)] methanol disolvate dihydrate
• Formula: C10 H16 N4 Ni O6 S
• Calculated formula: C10 H16 N4 Ni O6 S
• Title of publication: Dinuclear cobalt and nickel complexes of a mercaptoacetic acid substituted 1,2,4-triazole ligand: syntheses, structures and urease inhibitory studies
• Authors of publication: Fang, Zi-Yi; Zhang, Li; Ma, Jian-Ping; Zhao, Long; Wang, Shi-Ling; Xie, Nan-Hua; Liu, Yi-Qin; Guo, Xiao-Ying; Qin, Jie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• a: 25.9178 ± 0.0006 Å
• b: 25.9178 ± 0.0006 Å
• c: 9.4186 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6326.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes