Information card for entry 7042203

Structure parameters

• Formula: C34 H39 Cl2 Fe N13 O16
• Calculated formula: C34 H39 Cl2 Fe N13 O16
• Title of publication: Evidence of crystal packing effects in stabilizing high or low spin states of iron(ii) complexes with functionalized 2,6-bis(pyrazol-1-yl)pyridine ligands.
• Authors of publication: Bridonneau, Nathalie; Rigamonti, Luca; Poneti, Giordano; Pinkowicz, Dawid; Forni, Alessandra; Cornia, Andrea
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 4075 - 4085
• a: 14.0675 ± 0.001 Å
• b: 16.2407 ± 0.0011 Å
• c: 18.2548 ± 0.0011 Å
• α: 90°
• β: 101.045 ± 0.002°
• γ: 90°
• Cell volume: 4093.4 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• 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: 0.1295
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2568
• Weighted residual factors for all reflections included in the refinement: 0.2869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No