Crystallography Open Database

Information card for entry 1574088

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Coordinates	1574088.cif
Original paper (by DOI)	HTML

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 Steen
Journal of publication	Chemical Science
Year of publication	2025
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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
298336 (current)	2025-03-08	cif/ Adding structures of 1574084, 1574085, 1574086, 1574087, 1574088 via cif-deposit CGI script.	1574088.cif