Information card for entry 7242461

Structure parameters

• Formula: C20 H31 Cl N Ni O6 S10
• Calculated formula: C20 H31 Cl N Ni O6 S10
• 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: 11.2784 ± 0.0001 Å
• b: 12.346 ± 0.0001 Å
• c: 12.8619 ± 0.0001 Å
• α: 91.145 ± 0.001°
• β: 110.678 ± 0.001°
• γ: 96.422 ± 0.001°
• Cell volume: 1661.63 ± 0.03 ų
• Cell temperature: 253 K
• Ambient diffraction temperature: 253 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No