Information card for entry 1574084

Structure parameters

• Chemical name: catena-[bis(pyrazine)-tetrahydrofurane-diiodo-samarium(iii)]
• 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: 8.94497 ± 0.00013 Å
• b: 7.9358 ± 0.00013 Å
• c: 12.43051 ± 0.00018 Å
• α: 90°
• β: 93.4456 ± 0.0015°
• γ: 90°
• Cell volume: 880.79 ± 0.02 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No