Information card for entry 7204129

Structure parameters

• Formula: C33.33333 H42 Ca N0.66667 Ni2 O10 S20
• Calculated formula: C33.3333 H42 Ca N0.666667 Ni2 O10 S20
• SMILES: C12=C(SC(=S)S2)S[Ni]2(S1)SC1=C(SC(=S)S1)S2.C12SC(=S)SC=2S[Ni]2(SC3=C(SC(=S)S3)S2)S1.[Ca]123456([O]7CC[O]1CC[O]2CC[O]3CCOCC7)[O]1CC[O]4CC[O]5CC[O]6CCOCC1.N#CC
• 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: 12.4442 ± 0.0004 Å
• b: 12.5299 ± 0.0004 Å
• c: 26.872 ± 0.001 Å
• α: 97.067 ± 0.0007°
• β: 91.7234 ± 0.0008°
• γ: 97.214 ± 0.001°
• Cell volume: 4120.8 ± 0.2 ų
• Cell temperature: 293.2 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 significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.126
• Goodness-of-fit parameter for significantly intense reflections: 1.596
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No