Information card for entry 7219260

Structure parameters

• Common name: [C3-APy][Ni(dmit2)]3
• Chemical name: [C3-APy][Ni(dmit2)]3
• Formula: C26 H13 N2 Ni3 S30
• Calculated formula: C26 H13 N2 Ni3 S30
• SMILES: [Ni]12(Sc3sc(=S)sc3S1)Sc1sc(=S)sc1S2.[Ni]12(Sc3sc(=S)sc3S1)Sc1sc(=S)sc1S2.[Ni]12(Sc3sc(=S)sc3S1)Sc1sc(=S)sc1S2.c1cc(cc[n+]1CCC)N
• Title of publication: Observation of a magnetic phase transition but absence of electrical response in a novel new two-dimensional mixed-valence nickel-bis-dithiolene molecular crystal
• Authors of publication: Ren, XiaoMing; Wang, Hua-Bing; Yang, Hao; An, De-Yue; Zhou, Lan-Cheng; Liu, Jian-Lan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.5235 ± 0.0013 Å
• b: 12.6902 ± 0.0013 Å
• c: 19.485 ± 0.002 Å
• α: 74.904 ± 0.003°
• β: 75.852 ± 0.004°
• γ: 63.906 ± 0.003°
• Cell volume: 2442.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1669
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No