Information card for entry 7217190

Structure parameters

• Formula: C20 H22 N3 Ni S7
• Calculated formula: C20 H22 N3 Ni S7
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)SC(=C(S2)C#N)C#N.[N+](Cc1ccccc1)(CC)(CC)CC
• Title of publication: Influence of the molecular structures of dithiolate ligands on crystal packing modes and magnetic properties in salts (Bz-Et3N)[Ni(dmit)x(mnt)2−x] (x = 0‒2)
• Authors of publication: Chen, Xuan-Rong; Sui, Yun-Xia; Zhai, Lu; Ning, Wei-Hua; Ren, Xiao-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 37
• Pages of publication: 8717
• a: 7.9725 ± 0.001 Å
• b: 14.7293 ± 0.0017 Å
• c: 44.097 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5178.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2155
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No