Crystallography Open Database

Information card for entry 4347129

Preview

Coordinates	4347129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H70 B2 Cl3 Cu6 F6 N12 P3 S8 W2
Calculated formula	C57 H70 B2 Cl3 Cu6 F6 N12 P3 S8 W2
SMILES	[W]1234567([Cu]89%10%11%12[Cu]%13%141([Cu]28([S]39)([S]5%13)[S]=P(CCCP(=[S][Cu]1235[W]89%13%15%16%17([Cu]%181([Cu]28([S]9%18)([S]5%15)([Cl]%11)[Cl]%14)([S]3%13)[Cl]%12)[n]1n(c(C)cc1C)[BH](n1[n]%16c(cc1C)C)n1[n]%17c(cc1C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]4%10)[n]1n(c(C)cc1C)[BH](n1[n]6c(cc1C)C)n1[n]7c(cc1C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Diverse Tp*-Capped W-Cu-S Clusters from One-Pot Assembly Involving in Situ Thiolation of Phosphines.
Authors of publication	Zhao, Xin; Zhou, Feng; Liu, Quan; Chen, Qiu-Fang; Yang, Jun-Yi; Zhang, Wen-Hua; Song, Ying-Lin; Lang, Jian-Ping
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	4
Pages of publication	1861 - 1871
a	12.3868 ± 0.0003 Å
b	16.7215 ± 0.0005 Å
c	24.5144 ± 0.0007 Å
α	72.905 ± 0.003°
β	88.959 ± 0.002°
γ	72.706 ± 0.002°
Cell volume	4620.5 ± 0.2 Å³
Cell temperature	234 ± 2 K
Ambient diffraction temperature	234 ± 2 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
232179 (current)	2019-11-23	cif/ Adding structures of 4347127, 4347128, 4347129, 4347130, 4347131, 4347132 via cif-deposit CGI script.	4347129.cif