Information card for entry 1562131

Structure parameters

• Formula: C40 H34 Cl2 Fe N8 O18
• Calculated formula: C40 H34 Cl2 Fe N8 O18
• SMILES: [Fe]([OH2])([n]1ccc(c2cc[n](cc2)[Fe]([OH2])([n]2ccc(c3ccncc3)cc2)([n]2ccc(c3ccncc3)cc2)([OH2])[n]2ccc(c3ccncc3)cc2)cc1)([n]1ccc(c2ccncc2)cc1)([OH2])[n]1ccc(c2ccncc2)cc1.n1ccc(cc1)c1ccncc1.[O-]Cl(=O)(=O)=O.O.O.O.O.O.O.O.[O-]Cl(=O)(=O)=O.O.O.n1ccc(cc1)c1ccncc1.O.O.O.[O-]Cl(=O)(=O)=O.O.O.O.O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Ligand field and intermolecular interactions tuning the magnetic properties of spin-crossover Fe(II) polymer with 4,4′-bipyridine
• Authors of publication: Luo, Yang-Hui; Liu, Qing-Ling; Yang, Li-Jing; Ling, Yang; Wang, Wei; Sun, Bai-Wang
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2015
• Journal volume: 222
• Pages of publication: 76 - 83
• a: 17.977 ± 0.004 Å
• b: 11.648 ± 0.002 Å
• c: 24.687 ± 0.005 Å
• α: 90°
• β: 91.54 ± 0.03°
• γ: 90°
• Cell volume: 5167.5 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1594
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.3166
• Weighted residual factors for all reflections included in the refinement: 0.3518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No