Information card for entry 7007367

Structure parameters

• Formula: C16 H16 N2 Ni O10 S4
• Calculated formula: C16 H16 N2 Ni O10 S4
• SMILES: C1(=O)S[Ni]2(SC(=O)C(=O)S2)SC1=O.c1cc(cc[nH+]1)C(=O)O.O.c1cc(cc[nH+]1)C(=O)O.O
• Title of publication: Cation and anion diversity in [M(dithiooxalate)2]2- salts: structure robustness in crystal synthesis.
• Authors of publication: Adams, Christopher J.; Crawford, Paul C.; Guy Orpen, A.; Podesta, Thomas J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 34
• Pages of publication: 4078 - 4092
• a: 8.8334 ± 0.0015 Å
• b: 11.33 ± 0.002 Å
• c: 11.0454 ± 0.0019 Å
• α: 90°
• β: 96.037 ± 0.003°
• γ: 90°
• Cell volume: 1099.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No