Information card for entry 7021818

Structure parameters

• Formula: C20.45 H25.2 Cl0.6 N6 Ni O0.3 S2
• Calculated formula: C20.45 H25.2 Cl0.6 N6 Ni O0.3 S2
• Title of publication: Oxidative dehydrogenation of a new tetra-amine N4-donor macrocycle tunes the nickel(ii) spin state from high spin to low spin.
• Authors of publication: Wilson, Rajni K.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12075 - 12078
• a: 13.7811 ± 0.0009 Å
• b: 20.5066 ± 0.0014 Å
• c: 9.1197 ± 0.0005 Å
• α: 90°
• β: 106.797 ± 0.002°
• γ: 90°
• Cell volume: 2467.3 ± 0.3 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No