Information card for entry 7007376

Structure parameters

• Formula: C16 H14 N4 Ni O6 S4
• Calculated formula: C16 H14 N4 Ni O6 S4
• SMILES: C1(=O)C(=O)S[Ni]2(S1)SC(=O)C(=O)S2.[nH+]1ccc(cc1)C(=O)N.c1cc(cc[nH+]1)C(=O)N
• 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: 5.4904 ± 0.0011 Å
• b: 8.0895 ± 0.0016 Å
• c: 11.822 ± 0.002 Å
• α: 106.8 ± 0.03°
• β: 99.07 ± 0.03°
• γ: 92.32 ± 0.03°
• Cell volume: 494.31 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No