Information card for entry 2207901

Structure parameters

• Chemical name: (1,4-Diazacycloheptane-κ^2^N,N')(2-thioxo-1,3-dithiole-4,5-dithiolato- κ^2^S^4^,S^5^)nickel(II)
• Formula: C8 H12 N2 Ni S5
• Calculated formula: C8 H12 N2 Ni S5
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)[NH]1CCC[NH]2CC1
• Title of publication: (1,4-Diazacycloheptane-κ^2^<i>N</i>,<i>N</i>')(2-thioxo-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>^4^,<i>S</i>^5^)nickel(II)
• Authors of publication: Yi-Hang Wen; Qi-Wei Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m42 - m44
• a: 9.329 ± 0.0019 Å
• b: 11.997 ± 0.002 Å
• c: 13.169 ± 0.003 Å
• α: 65.2 ± 0.03°
• β: 82.81 ± 0.03°
• γ: 80.64 ± 0.03°
• Cell volume: 1317.5 ± 0.6 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 significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes