Crystallography Open Database

Information card for entry 7250647

Preview

Coordinates	7250647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl Hg N2 S16 Se2
Calculated formula	C22 H16 Cl Hg N2 S16 Se2
Title of publication	One-dimensional antiferromagnetic chain in the cation radical salt α-(BEDT-TTF)2Hg(SeCN)2Cl
Authors of publication	Henderson, A.; Razpopov, A.; Biswas, S.; Valentí, R.; Cui, H.; Kato, R.; Wei, K.; van Tol, J.; Siegrist, T.; Schlueter, J. A.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	18
Pages of publication	2805 - 2809
a	8.3995 ± 0.0004 Å
b	10.924 ± 0.0005 Å
c	38.1055 ± 0.0019 Å
α	90°
β	96.154 ± 0.001°
γ	90°
Cell volume	3476.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	0.921
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300342 (current)	2025-07-04	cif/ Adding structures of 7250647 via cif-deposit CGI script.	7250647.cif