Crystallography Open Database

Information card for entry 4347131

Preview

Coordinates	4347131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H72 B2 Cl4 Cu6 N12 P2 S8 W2
Calculated formula	C58 H72 B2 Cl4 Cu6 N12 P2 S8 W2
SMILES	c1c(C)[n]2[W]345678([n]9c(cc(n9[BH](n2c1C)n1c(C)cc(C)[n]81)C)C)[S]1[Cu]5([S]3[Cu]6([S]4[Cu]71Cl)S=P(c1ccccc1)(c1ccccc1)CCCCP(=[S][Cu]12[S]3[W]456782([n]2c(cc(C)n2[BH](n2c(C)cc([n]62)C)n2[n]7c(cc2C)C)C)[S]([Cu]34Cl)[Cu]5([S]18)Cl)(c1ccccc1)c1ccccc1)Cl
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	11.8352 ± 0.0006 Å
b	13.1013 ± 0.0007 Å
c	14.2767 ± 0.0006 Å
α	101.059 ± 0.004°
β	99.45 ± 0.004°
γ	108.508 ± 0.005°
Cell volume	1999.06 ± 0.19 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	4347131.cif