Crystallography Open Database

Information card for entry 1562280

Preview

Coordinates	1562280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 Fe N4 Se4
Calculated formula	C24 H16 Fe N4 Se4
SMILES	[Fe]123([Se][Se][Se][Se]1)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12
Title of publication	Syntheses, crystal and band structures, and optical properties of a selenidoantimonate and an iron polyselenide
Authors of publication	Liu, Guang-Ning; Zhu, Wen-Juan; Zhang, Ming-Jian; Xu, Bo; Liu, Qi-Sheng; Zhang, Zhen-Wei; Li, Cuncheng
Journal of publication	Journal of Solid State Chemistry
Year of publication	2014
Journal volume	218
Pages of publication	109 - 115
a	9.499 ± 0.003 Å
b	10.558 ± 0.004 Å
c	13.297 ± 0.006 Å
α	88.172 ± 0.016°
β	81.962 ± 0.014°
γ	67.315 ± 0.012°
Cell volume	1218 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
287936 (current)	2023-12-01	cif/ Corrected the misspelt variants of the '_diffrn_reflns_av_uneti/neti' data name in entries 1562279, 1562280, 7033030-7033035.	1562280.cif
264693	2021-04-29	cif/ Adding structures of 1562279, 1562280 via cif-deposit CGI script.	1562280.cif