Information card for entry 2004695

Structure parameters

• Chemical name: Diaquabis(1-H-3-methyl-4-amine-5-thione-1,2,4-triazole)nickel(II) nitrate
• Formula: C6 H16 N10 Ni O8 S2
• Calculated formula: C6 H16 N10 Ni O8 S2
• Title of publication: Diaquabis(4-amino-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione)nickel(II) Nitrate: a Sulfur‒Nitrogen Chelate
• Authors of publication: Sen, A. K.; Dubey, S. N.; Squattrito, P. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 865 - 868
• a: 15.683 ± 0.002 Å
• b: 8.888 ± 0.002 Å
• c: 12.653 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1763.7 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.033
• Goodness-of-fit parameter for significantly intense reflections: 2.166
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No