Crystallography Open Database

Information card for entry 2023149

2023148 << 2023149 >> 2023150

Preview

Coordinates	2023149.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetraethylammonium triazidotri-μ~3~-sulfido-[μ~3~-(trimethylsilyl)azanediido][tris(3,5-dimethylpyrazol-1-yl)hydroborato]triiron(+2.33)molybdenum(VI)
Formula	C26 H51 B Fe3 Mo N17 S3 Si
Calculated formula	C26 H51 B Fe3 Mo N17 S3 Si
SMILES	[Mo]1234567([Fe]89%10%11([Fe]%12%131([Fe]28([S]39)([S]5%12)([N]%11%13[Si](C)(C)C)N=N#N)([S]4%10)N=N#N)N=N#N)[n]1n(c(cc1C)C)[BH](n1[n]6c(C)cc1C)n1[n]7c(C)cc1C.[N+](CC)(CC)(CC)CC
Title of publication	Synthesis and crystal structure of the cluster (Et4N)[(Tp*)MoFe3S3(μ3-NSiMe3)(N3)3]
Authors of publication	Li, Yue; Wei, Jia; Han, Jie; Chen, Xu-Dong
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	6
Pages of publication	691 - 694
a	10.689 ± 0.006 Å
b	11.321 ± 0.006 Å
c	19.03 ± 0.011 Å
α	75.306 ± 0.007°
β	84.362 ± 0.007°
γ	86.829 ± 0.007°
Cell volume	2216 ± 2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
292159 (current)	2024-06-01	cif/ Adding structures of 2023149 via cif-deposit CGI script.	2023149.cif