Information card for entry 7017604

Structure parameters

• Formula: C40 H40 Cl2 N2 Ni O8 P2 S2
• Calculated formula: C40 H40 Cl2 N2 Ni O8 P2 S2
• SMILES: c12ccccc1[S]1CC[P]([Ni]341([NH2]2)[NH2]c1ccccc1[S]3CC[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Hemilabile and reversible carbon monoxide binding properties of iron(II), cobalt(II) and nickel(II) complexes containing a new tridentate P-S-N ligand.
• Authors of publication: Tate, Christopher W.; deMello, Andrew; Gee, Antony D.; Kealey, Steven; Vilar, Ramon; White, Andrew J. P.; Long, Nicholas J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 83 - 89
• a: 12.00508 ± 0.00009 Å
• b: 13.45669 ± 0.00011 Å
• c: 12.62737 ± 0.00009 Å
• α: 90°
• β: 94.8331 ± 0.0007°
• γ: 90°
• Cell volume: 2032.68 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No