Information card for entry 7061449

Structure parameters

• Common name: Fe(3Ethynil)2[Ni(CN)4]
• Formula: C18 H10 Fe N6 Ni
• Calculated formula: C18 H10 Fe N6 Ni
• Title of publication: Thermally induced spin-crossover in the Fe(3-ethynylpyridine)2[M(CN)4] series with M = Ni, Pd, and Pt. The role of the electron density found at the CN 5σ orbital
• Authors of publication: Terrero, R.; Avila, Y.; Mojica, R.; Cano, A.; Gonzalez, M.; Avila, M.; Reguera, E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 9618 - 9628
• a: 17.604 ± 0.005 Å
• b: 7.008 ± 0.003 Å
• c: 7.319 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 902.9 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Residual factor R(I) for significantly intense reflections: 5.5217
• Goodness-of-fit parameter for all reflections: 1.71
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54175 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No