Information card for entry 7041839

Structure parameters

• Formula: C19 H22 Cl2 Fe N10 O9
• Calculated formula: C19 H22 Cl2 Fe N10 O9
• SMILES: c1cccc2c3cccc4c5nc(nc([n]5[Fe]([n]12)([n]34)([N]#CC)([N]#CC)[OH2])N)N.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Photomagnetic properties of an Fe(ii) spin-crossover complex of 6-(3,5-diamino-2,4,6-triazinyl)-2,2'-bipyridine and its insertion into 2D and 3D bimetallic oxalate-based networks.
• Authors of publication: Sánchez-Sánchez, C; Desplanches, C.; Clemente-Juan, J M; Clemente-León, M; Coronado, E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 8
• Pages of publication: 2680 - 2689
• a: 9.9232 ± 0.0003 Å
• b: 12.0153 ± 0.0004 Å
• c: 12.562 ± 0.0003 Å
• α: 66.33 ± 0.003°
• β: 78.808 ± 0.003°
• γ: 81.624 ± 0.003°
• Cell volume: 1341.85 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0422
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No