Information card for entry 1574088

Structure parameters

• Chemical name: catena-[bis(pyrazine)-tetrahydrofuran-diiodo-samarium(ii)]
• Formula: C12 H16 I2 N4 O Sm
• Calculated formula: C12 H16 I2 N4 O Sm
• Title of publication: Disentangling chemical pressure and superexchange effects in lanthanide–organic valence tautomerism
• Authors of publication: Viborg, Anton; Dunstan, Maja A.; Yutronkie, Nathan J.; Chanda, Amit; Trier, Felix; Pryds, Nini; Wilhelm, Fabrice; Rogalev, Andrei; Pinkowicz, Dawid; Pedersen, Kasper S.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 6879 - 6885
• a: 9.07712 ± 0.00019 Å
• b: 8.15614 ± 0.00016 Å
• c: 12.7219 ± 0.0003 Å
• α: 90°
• β: 94.6744 ± 0.0019°
• γ: 90°
• Cell volume: 938.72 ± 0.03 ų
• Cell temperature: 295 ± 0.1 K
• Ambient diffraction temperature: 295 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No