Information card for entry 2244209

Structure parameters

• Chemical name: Bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)\ nickel(II) diethyl ether monosolvate
• Formula: C30 H38 N6 Ni O S2
• Calculated formula: C30 H38 N6 Ni O S2
• SMILES: [Ni](N=C=S)(N=C=S)([n]1cc(ccc1)C)([n]1cc(ccc1)C)([n]1cc(ccc1)C)[n]1cc(ccc1)C.O(CC)CC
• Title of publication: Syntheses and crystal structures of the ethanol, acetonitrile and diethyl ether Werner clathrates bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)nickel(II)
• Authors of publication: Krebs, Christoph; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 993 - 998
• a: 10.2275 ± 0.001 Å
• b: 25.0468 ± 0.0001 Å
• c: 12.718 ± 0.0001 Å
• α: 90°
• β: 94.6 ± 0.001°
• γ: 90°
• Cell volume: 3247.4 ± 0.3 ų
• Cell temperature: 99.97 ± 0.11 K
• Ambient diffraction temperature: 99.97 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes