Information card for entry 7007369

Structure parameters

• Formula: C18 H28 N2 Ni O8 S4
• Calculated formula: C18 H28 N2 Ni O8 S4
• SMILES: [Ni]12(SC(=O)C(=O)S1)SC(=O)C(=O)S2.[NH+]1(CCC(C(=O)O)CC1)C.[NH+]1(CCC(C(=O)O)CC1)C
• 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: 13.0682 ± 0.0008 Å
• b: 17.8121 ± 0.001 Å
• c: 11.5482 ± 0.0007 Å
• α: 90°
• β: 110.414 ± 0.001°
• γ: 90°
• Cell volume: 2519.3 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No