Information card for entry 7128425

Structure parameters

• Chemical name: Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II) tetrafluoroborate(2/0.9) perchlorate(2/1.1) propionitrile solvate
• Formula: C29 H29 B0.9 Cl1.1 F3.6 Fe N13 O6.4
• Calculated formula: C29 H29 B0.9 Cl1.1 F3.6 Fe N13 O6.4
• 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: 8.3169 ± 0.0003 Å
• b: 20.4484 ± 0.0007 Å
• c: 22.6673 ± 0.0008 Å
• α: 107.978 ± 0.003°
• β: 99.002 ± 0.003°
• γ: 95.195 ± 0.003°
• Cell volume: 3581.8 ± 0.2 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No