Information card for entry 7006556

Structure parameters

• Formula: C34 H28 Fe2 N14 Na2 O15
• Calculated formula: C34 H28 Fe2 N14 Na2 O15
• SMILES: [Fe]12(O[Fe]34(OC(=O)c5cnccn5)(OC(=O)c5cncc[n]35)OC(=O)c3cncc[n]43)(OC(=O)c3cnccn3)(OC(=O)c3cncc[n]13)OC(=O)c1cncc[n]21.[Na+].[Na+].O.O.N#CC.N#CC
• Title of publication: Versatility in the binding of 2-pyrazinecarboxylate with iron. Synthesis, structure and magnetic properties of iron(II) and iron(III) complexes.
• Authors of publication: Tanase, Stefania; Marqués Gallego, Patricia; Bouwman, Elisabeth; Long, Gary J.; Rebbouh, Leila; Grandjean, Fernande; de Gelder, René; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 13
• Pages of publication: 1675 - 1684
• a: 11.3333 ± 0.0009 Å
• b: 11.6011 ± 0.0009 Å
• c: 18.2472 ± 0.001 Å
• α: 80.49 ± 0.006°
• β: 89.466 ± 0.005°
• γ: 64.006 ± 0.005°
• Cell volume: 2121.4 ± 0.3 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No