Crystallography Open Database

Information card for entry 7061643

Preview

Coordinates	7061643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Fe N8 S2 Se2
Calculated formula	C20 H18 Fe N8 S2 Se2
Title of publication	High spin iron(ii) complexes based on imidazolyl- and 1,2,3-triazolyl-thione ligands and NCE (E = S, Se or BH3) co-ligands: effect of the S-functional group on the structural and magnetic properties
Authors of publication	Plaza-Lozano, Diego; Ramírez-Palma, David; Vela, Alberto; Olguín, Juan
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	31
Pages of publication	14910 - 14921
a	10.0926 ± 0.0007 Å
b	15.8607 ± 0.001 Å
c	7.8392 ± 0.0005 Å
α	90°
β	99.955 ± 0.002°
γ	90°
Cell volume	1235.97 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277675 (current)	2022-09-06	cif/ Updating files of 7061643, 7061644, 7061645, 7061646, 7061647, 7061648 Original log message: Adding full bibliography for 7061643--7061648.cif.	7061643.cif
276859	2022-07-23	cif/ Adding structures of 7061643, 7061644, 7061645, 7061646, 7061647, 7061648 via cif-deposit CGI script.	7061643.cif