Information card for entry 2241845

Structure parameters

• Chemical name: Bis[μ-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato]-κ^4^<i>N</i>^1^,<i>O</i>^2^,<i>N</i>^6^:<i>O</i>^3^;κ^4^<i>O</i>^3^:<i>N</i>^1^,<i>O</i>^2^,<i>N</i>^6^-bis[diaquairon(II)] tetrahydrate
• Formula: C32 H32 Fe2 N8 O16
• Calculated formula: C32 H32 Fe2 N8 O16
• SMILES: c12[n](cccc2)[Fe]23([n]4c(c(nc(c14)c1ncccc1)C(=O)O[Fe]14([n]5c(c(nc(c5c5cccc[n]15)c1ncccc1)C(=O)O3)C(=O)O4)([OH2])[OH2])C(=O)O2)([OH2])[OH2].O.O.O.O
• Title of publication: Isotypic Mn^II^ and Fe^II^ binuclear complexes of the ligand 5,6-bis(pyridin-2-yl)-pyrazine-2,3-dicarboxylic acid
• Authors of publication: Alfonso, Monserrat; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1412 - 1416
• a: 8.0933 ± 0.0009 Å
• b: 10.3403 ± 0.0011 Å
• c: 11.5679 ± 0.0012 Å
• α: 69.5 ± 0.012°
• β: 83.593 ± 0.013°
• γ: 84.238 ± 0.013°
• Cell volume: 899.16 ± 0.18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes