Information card for entry 4325587

Structure parameters

• Formula: C8 H4 N4 Na Ni O2 S4
• Calculated formula: C8 H4 N4 Na Ni O2 S4
• SMILES: c12c(nccn1)S[Ni]1(Sc3c(nccn3)S1)S2.[Na+].O.O
• Title of publication: Paramagnetic-Diamagnetic Phase Transition Accompanied by Coordination Bond Formation-Dissociation in the Dithiolate Complex Na[Ni(pdt)2].2H2O
• Authors of publication: Shinya Takaishi; Nozomi Ishihara; Kazuya Kubo; Keiichi Katoh; Brian K. Breedlove; Hitoshi Miyasaka; Masahiro Yamashita
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6405 - 6407
• a: 3.6988 ± 0.0005 Å
• b: 15.271 ± 0.0018 Å
• c: 12.0272 ± 0.0015 Å
• α: 90°
• β: 97.003 ± 0.007°
• γ: 90°
• Cell volume: 674.28 ± 0.15 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No