Crystallography Open Database

Information card for entry 1574087

Preview

Coordinates	1574087.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	catena-[bis(pyrazine)-tetrahydrofuran-diiodo-calcium(ii)]
Formula	C12 H16 Ca I2 N4 O
Calculated formula	C12 H16 Ca I2 N4 O
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	8.9739 ± 0.0001 Å
b	7.9879 ± 0.0001 Å
c	12.6087 ± 0.0002 Å
α	90°
β	94.22 ± 0.002°
γ	90°
Cell volume	901.37 ± 0.02 Å³
Cell temperature	294.99 ± 0.1 K
Ambient diffraction temperature	294.99 ± 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	0.0333
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1574087.cif