Information card for entry 7234533

Structure parameters

• Chemical name: catena-Bis-[/m-{2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine}]- bis [2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine]diaqua-di-iron(II) tetrakis-tetrafluoroborate hydrate (2/1) nitromethane solvate
• Formula: C41 H41 B4 F16 Fe2 N25 O5
• Calculated formula: C41 H39 B4 F16 Fe2 N25 O5
• Title of publication: An iron(ii) coordination polymer of a triazolyl tris-heterocycle showing a spin state conversion triggered by loss of lattice solvent
• Authors of publication: Galadzhun, Iurii; Capel Berdiell, Izar; Shahid, Namrah; Halcrow, Malcolm A.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 42
• Pages of publication: 6330
• a: 19.9189 ± 0.0006 Å
• b: 15.8603 ± 0.0005 Å
• c: 18.7484 ± 0.0004 Å
• α: 90°
• β: 99.528 ± 0.002°
• γ: 90°
• Cell volume: 5841.3 ± 0.3 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 7
• 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: 0.1236
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No