Information card for entry 4305570

Structure parameters

• Chemical name: [N-methyl-N,N',N'-tris(2-pyridylmethylpropane-1,3-diamine) Mn Cl] (PF6)2
• Formula: C46 H57 Cl2 F12 Mn2 N11 P2
• Calculated formula: C46 H57 Cl2 F12 Mn2 N11 P2
• SMILES: [Mn]1234(Cl)[n]5c(C[N]2(Cc2[n]3cccc2)CCC[N]4(Cc2[n]1cccc2)C)cccc5.[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Syntheses, X-ray Structures, Solid State High-Field Electron Paramagnetic Resonance, and Density-Functional Theory Investigations on Chloro and Aqua MnII Mononuclear Complexes with Amino-Pyridine Pentadentate Ligands
• Authors of publication: Christelle Hureau; Sihem Groni; Régis Guillot; Geneviève Blondin; Carole Duboc; Elodie Anxolabéhère-Mallart
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9238 - 9247
• a: 16.6295 ± 0.0003 Å
• b: 17.0758 ± 0.0004 Å
• c: 18.9529 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5381.9 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No