Information card for entry 7128417

Structure parameters

• Chemical name: Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II) diperchlorate propionitrile solvate
• Formula: C29 H29 Cl2 Fe N13 O10
• Calculated formula: C29 H29 Cl2 Fe N13 O10
• SMILES: [Fe]1234([n]5c(cc(cc5n5[n]2ccc5)NC(=O)C)n2[n]1ccc2)[n]1c(cc(cc1n1[n]4ccc1)NC(=O)C)n1[n]3ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CCC#N
• Title of publication: The number and shape of lattice solvent molecules controls spin-crossover in an isomorphous series of crystalline solvate salts.
• Authors of publication: Berdiell, Izar Capel; Kulmaczewski, Rafal; Shahid, Namrah; Cespedes, Oscar; Halcrow, Malcolm A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 53
• Pages of publication: 6566 - 6569
• a: 8.341 ± 0.0003 Å
• b: 12.3849 ± 0.0004 Å
• c: 17.686 ± 0.0005 Å
• α: 82.187 ± 0.003°
• β: 78.664 ± 0.003°
• γ: 85.14 ± 0.003°
• Cell volume: 1771.57 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No