Information card for entry 7242476

Structure parameters

• Formula: C20 H32 N Ni O6 S10
• Calculated formula: C20 H32 N Ni O6 S10
• SMILES: [Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.O1CCOCCOCCOCCOCCOCC1.[NH3+]CC
• Title of publication: Molecular motion of halogenated ethylammonium/[18]crown-6 supramolecular ions in nickel dithiolate magnetic crystals
• Authors of publication: Hasuo, Naohiro; Takahashi, Kiyonori; Hisaki, Ichiro; Kokado, Kenta; Nakamura, Takayoshi
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 14
• Pages of publication: 2756 - 2763
• a: 11.2486 ± 0.0006 Å
• b: 12.354 ± 0.0008 Å
• c: 12.7375 ± 0.0008 Å
• α: 87.498 ± 0.005°
• β: 69.343 ± 0.006°
• γ: 80.758 ± 0.005°
• Cell volume: 1634.61 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No