Information card for entry 2004522

Structure parameters

• Chemical name: Tetrabutylammonium Bis(1,3-dithiol-2-thione/selone-4,5-dithioate) Nickel (II)
• Formula: C38 H72 N2 Ni S9.34 Se0.66
• Calculated formula: C38 H72 N2 Ni S9.348 Se0.652
• Title of publication: A 2:1 Mixture of Tetrabutylammonium Bis(4,5-dimercapto-1,3-dithiole-2-thionato)nickelate(II) and its 2-Selenone Analogue
• Authors of publication: Fun, H.-K.; Sivakumar, K.; Zuo, J.-L.; Yao, T.-M.; You, X.-Z.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 312 - 315
• a: 8.42 ± 0.002 Å
• b: 14.796 ± 0.002 Å
• c: 19.504 ± 0.0001 Å
• α: 90°
• β: 96.22 ± 0.01°
• γ: 90°
• Cell volume: 2415.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.0921
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No