Information card for entry 7204128

Structure parameters

• Formula: C28 H32 Ca Ni2 O8 S20
• Calculated formula: C28 H32 Ca Ni2 O8 S20
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[Ca]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1
• Title of publication: Diversity in the ½ spin arrangement of [Ni(dmit)2]‒ anions in divalent Ca2+(crown ether) supramolecular cation salts
• Authors of publication: Akutagawa, Tomoyuki; Takamatsu, Nobuhiro; Shitagami, Kozo; Hasegawa, Tatsuo; Nakamura, Takayoshi; Inabe, Tamotsu; Fujita, Wataru; Awaga, Kunio
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 2118
• a: 19.8366 ± 0.0002 Å
• b: 19.5053 ± 0.0003 Å
• c: 12.5358 ± 0.0004 Å
• α: 90°
• β: 94.761 ± 0.0002°
• γ: 90°
• Cell volume: 4833.6 ± 0.18 ų
• Cell temperature: 150.1 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 significantly intense reflections: 0.023
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.79
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No