Information card for entry 4348922

Structure parameters

• Chemical name: Bis[2,6-di(pyrazol-1-yl)4-methylsulfanylpyridine]iron(II)diperchlorate
• Formula: C24 H22 Cl2 Fe N10 O8 S2
• Calculated formula: C24 H22 Cl2 Fe N10 O8 S2
• SMILES: [Fe]1234([n]5c(cc(cc5n5[n]2ccc5)SC)n2[n]1ccc2)[n]1c(cc(cc1n1[n]4ccc1)SC)n1[n]3ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Iron(ii) complexes of 4-sulfanyl-, 4-sulfinyl- and 4-sulfonyl-2,6-dipyrazolylpyridine ligands. A subtle interplay between spin-crossover and crystallographic phase changes
• Authors of publication: Kershaw Cook, Laurence J.; Kulmaczewski, Rafal; Barrett, Simon A.; Halcrow, Malcolm A.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 662
• a: 16.2202 ± 0.0004 Å
• b: 17.165 ± 0.0004 Å
• c: 21.9195 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6102.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No