Information card for entry 7015300

Structure parameters

• Formula: C35 H44 Ca Cl Mn3 N12 Na O16
• Calculated formula: C34.5 H41 Ca Cl Mn3 N12 Na O16
• SMILES: [Mn]12345[O]6[Na]789%10[O](c%11c6c(ccc%11)C=[N]3C[C@H]3[O]1[Ca]16%11(OC3)([O]3[Mn]%12%13([O]8c8c([O]7C)cccc8C=[N]%12C[C@@H]3CO1)([O]2[Mn]12([O]%10c3c([O]9C)cccc3C=[N]2C[C@@H]([O]61)CO%11)([N]%13=N#N)[N]5=N#N)N=N#[N]4)[OH]C)C.[Cl-].OC.O.[Mn]12345[O]6[Na]789%10[O](c%11c6c(ccc%11)C=[N]3C[C@@H]3[O]1[Ca]16%11(OC3)([O]3[Mn]%12%13([O]8c8c([O]7C)cccc8C=[N]%12C[C@H]3CO1)([O]2[Mn]12([O]%10c3c([O]9C)cccc3C=[N]2C[C@H]([O]61)CO%11)([N]%13=N#N)[N]5=N#N)N=N#[N]4)[OH]C)C.[Cl-].OC.O
• Title of publication: Trigonal propeller-shaped [Mn(III)3M(II)Na] complexes (M = Mn, Ca): structural and functional models for the dioxygen evolving centre of PSII.
• Authors of publication: Nayak, Sanjit; Nayek, Hari Pada; Dehnen, Stefanie; Powell, Annie K.; Reedijk, Jan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 2699 - 2702
• a: 43.964 ± 0.006 Å
• b: 43.964 ± 0.006 Å
• c: 11.235 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21715 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No