Crystallography Open Database

Information card for entry 1562279

Preview

Coordinates	1562279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H30 Mn N7 Sb Se4
Calculated formula	C37 H30 Mn N7 Sb Se4
SMILES	[Sb]1([Se][Mn]23([Se]1)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12)(=[Se])[Se-].n1cccc2ccc3cccnc3c12.C[NH3+]
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	15.569 ± 0.0003 Å
b	10.1788 ± 0.0002 Å
c	23.3104 ± 0.0004 Å
α	90°
β	94.958 ± 0.002°
γ	90°
Cell volume	3680.26 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.036
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0605
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	1562279.cif
264693	2021-04-29	cif/ Adding structures of 1562279, 1562280 via cif-deposit CGI script.	1562279.cif