Information card for entry 7053954

Structure parameters

• Formula: C16 H5 D6 N6 Ni S4
• Calculated formula: C16 H5 D6 N6 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[n+]1(N=C(C([2H])([2H])[2H])C([2H])([2H])[2H])ccccc1
• Title of publication: Two magnetic phase transitions, driven by symmetry breaking and isostructural phase transitions, in a nickel-bis-dithiolene spin system
• Authors of publication: Ning, Wei-Hua; Chen, Xuan-Rong; Liu, Jian-Lan; Guo, Ping-Chun; Ren, Xiao-Ming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 179
• a: 7.8725 ± 0.0009 Å
• b: 17.8806 ± 0.0017 Å
• c: 15.1206 ± 0.0016 Å
• α: 90°
• β: 99.488 ± 0.011°
• γ: 90°
• Cell volume: 2099.3 ± 0.4 ų
• Cell temperature: 353 ± 2 K
• Ambient diffraction temperature: 353 ± 2 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 all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No