Information card for entry 2222208

Structure parameters

• Chemical name: Bis(thiosemicarbazide)nickel(II) bis[2-(thiosemicarbazonomethyl)benzenesulfonate] dihydrate
• Formula: C18 H30 N12 Ni O8 S6
• Calculated formula: C18 H30 N12 Ni O8 S6
• SMILES: C(=N\NC(=S)N)/c1c(cccc1)S(=O)(=O)[O-].O.[Ni]12([S]=C(N[NH2]1)N)[NH2]NC(=[S]2)N.C(=S)(N/N=C/c1c(cccc1)S(=O)(=O)[O-])N.O
• Title of publication: Bis(thiosemicarbazide)nickel(II) bis[2-(thiosemicarbazonomethyl)benzenesulfonate] dihydrate
• Authors of publication: Zhang, Wei; Chen, Yuan-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m774
• a: 7.3853 ± 0.0008 Å
• b: 9.9043 ± 0.0011 Å
• c: 11.314 ± 0.0018 Å
• α: 86.67 ± 0.002°
• β: 77.611 ± 0.001°
• γ: 75.177 ± 0.001°
• Cell volume: 781.4 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes