Information card for entry 7217188

Structure parameters

• Formula: C21 H22 N5 Ni S4
• Calculated formula: C21 H22 N5 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)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: 11.9751 ± 0.0016 Å
• b: 13.956 ± 0.002 Å
• c: 16.948 ± 0.002 Å
• α: 103.541 ± 0.004°
• β: 106.768 ± 0.004°
• γ: 105.443 ± 0.004°
• Cell volume: 2461.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1988
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.2502
• Weighted residual factors for all reflections included in the refinement: 0.3107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No