Information card for entry 7700582

Structure parameters

• Formula: C62 H70 Cl2 Mn2 N8 O13
• Calculated formula: C62 H70 Cl2 Mn2 N8 O13
• Title of publication: Spin state solvomorphism in a series of rare S = 1 manganese(iii) complexes.
• Authors of publication: Barker, Andrew; Kelly, Conor T.; Kühne, Irina A; Hill, Stephen; Krzystek, J.; Wix, Paul; Esien, Kane; Felton, Solveig; Müller-Bunz, Helge; Morgan, Grace G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 41
• Pages of publication: 15560 - 15566
• a: 8.2079 ± 0.0001 Å
• b: 11.8247 ± 0.0002 Å
• c: 15.7728 ± 0.0002 Å
• α: 90.977 ± 0.001°
• β: 96.6 ± 0.001°
• γ: 106.418 ± 0.002°
• Cell volume: 1456.72 ± 0.04 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: 0.0492
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No