Information card for entry 7031546

Structure parameters

• Common name: 1466 xx4 [Fe(PN-Ph)2(AN)2](BF4)2.solv
• Chemical name: [Fe(PN-Ph)2(CH3CN)2](BF4)2.solv
• Formula: C38 H36 B2 F8 Fe N6 P2
• Calculated formula: C38 H36 B2 F8 Fe N6 P2
• SMILES: [Fe]12([P](Nc3[n]1cccc3)(c1ccccc1)c1ccccc1)([P](Nc1[n]2cccc1)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Six-coordinate high-spin iron(ii) complexes with bidentate PN ligands based on 2-aminopyridine - new Fe(ii) spin crossover systems.
• Authors of publication: Holzhacker, Christian; Calhorda, Maria José; Gil, Adrià; Carvalho, Maria Deus; Ferreira, Liliana P.; Stöger, Berthold; Mereiter, Kurt; Weil, Matthias; Müller, Danny; Weinberger, Peter; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 29
• Pages of publication: 11152 - 11164
• a: 10.7266 ± 0.0013 Å
• b: 20.317 ± 0.003 Å
• c: 21.13 ± 0.003 Å
• α: 64.129 ± 0.002°
• β: 83.943 ± 0.002°
• γ: 89.942 ± 0.002°
• Cell volume: 4115 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No