Crystallography Open Database

Information card for entry 1542558

Preview

Coordinates	1542558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H74 N Ni O3 P3 S3 Si3
Calculated formula	C68 H74 N Ni O3 P3 S3 Si3
SMILES	[Ni]123([P](c4c(S1)c([Si](C)(C)C)ccc4)(c1c(S2)c([Si](C)(C)C)ccc1)c1c(S3)c([Si](C)(C)C)ccc1)[O]=C=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	[NiIII(OMe)]-mediated reductive activation of CO2affording a Ni(κ1-OCO) complex
Authors of publication	Chiou, Tzung-Wen; Tseng, Yen-Ming; Lu, Tsai-Te; Weng, Tsu-Chien; Sokaras, Dimosthenes; Ho, Wei-Chieh; Kuo, Ting-Shen; Jang, Ling-Yun; Lee, Jyh-Fu; Liaw, Wen-Feng
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	6
Pages of publication	3640
a	27.4702 ± 0.0008 Å
b	17.1432 ± 0.0006 Å
c	27.9778 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	13175.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
185142 (current)	2016-08-07	cif/ Updating files of 1542558, 1542559, 1542560 Original log message: Adding full bibliography for 1542558--1542560.cif.	1542558.cif
176898	2016-02-25	cif/ Adding structures of 1542558, 1542559, 1542560 via cif-deposit CGI script.	1542558.cif