Information card for entry 7040831

Structure parameters

• Common name: bis(trispyrazolemethane)manganese(II)bis(hexafluorophosphate)
• Chemical name: bis(trispyrazolemethane)manganese(II)bis(hexafluorophosphate)
• Formula: C20 H20 F12 Mn N12 P2
• Calculated formula: C20 H20 F12 Mn N12 P2
• SMILES: C12n3ccc[n]3[Mn]34([n]5n1ccc5)([n]1cccn21)[n]1cccn1C(n1ccc[n]31)n1ccc[n]41.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Light- or oxidation-triggered CO release from [Mn(I)(CO)3(κ(3)-L)] complexes: reaction intermediates and a new synthetic route to [Mn(μ-O)2(L)2] compounds.
• Authors of publication: Sachs, Ulf; Schaper, Gerrit; Winkler, Daniela; Kratzert, Daniel; Kurz, Philipp
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17464 - 17473
• a: 8.3422 ± 0.0004 Å
• b: 16.6653 ± 0.0007 Å
• c: 10.7977 ± 0.0005 Å
• α: 90°
• β: 95.322 ± 0.002°
• γ: 90°
• Cell volume: 1494.68 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 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: 0.0334
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No