Information card for entry 2235646

Structure parameters

• Chemical name: Tetraethylammonium tris(thiocyanato-κ<i>N</i>)[tris(1<i>H</i>-pyrazol-1-yl- κ<i>N</i>^2^)methane]nickelate(II)
• Formula: C21 H30 N10 Ni S3
• Calculated formula: C21 H30 N10 Ni S3
• SMILES: [Ni]12([n]3n(ccc3)C(n3[n]1ccc3)n1[n]2ccc1)(N=C=S)(N=C=S)N=C=S.[N+](CC)(CC)(CC)CC
• Title of publication: Tetraethylammonium tris(thiocyanato-κ<i>N</i>)[tris(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methane]nickelate(II)
• Authors of publication: Lyubartseva, Ganna; Parkin, Sean; Mallik, Uma Prasad; Jeon, Hee Kyung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m888
• a: 31.7117 ± 0.0012 Å
• b: 7.4378 ± 0.0003 Å
• c: 24.7885 ± 0.0009 Å
• α: 90°
• β: 110.592 ± 0.002°
• γ: 90°
• Cell volume: 5473.2 ± 0.4 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes