Crystallography Open Database

Information card for entry 1550151

Preview

Coordinates	1550151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H47 B Cl2 Co F4 Ni P2 S2
Calculated formula	C40 H47 B Cl2 Co F4 Ni P2 S2
SMILES	[B](F)(F)(F)[F-].C1CC[S]2[Co]34567([c]8([c]3([c]4([c]5([c]68C)C)C)C)C)[Ni]32([P](CC[P]3(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[S]17.ClCCl
Title of publication	Bimetallic Nickel-Cobalt Hydride in H2 Activation and Catalytic Proton Reduction
Authors of publication	Wang, Wenguang; Chu, Xiaoxiao; Jin, Jihao; Ming, Bangrong; Pang, Maofu; Yu, Xin; Tung, Chen-Ho
Journal of publication	Chemical Science
Year of publication	2019
a	12.9111 ± 0.0002 Å
b	20.1158 ± 0.0004 Å
c	16.543 ± 0.0003 Å
α	90°
β	99.543 ± 0.002°
γ	90°
Cell volume	4237.04 ± 0.13 Å³
Cell temperature	192.99 ± 0.1 K
Ambient diffraction temperature	192.99 ± 0.1 K
Number of distinct elements	9
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	0.085
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211709 (current)	2018-10-31	cif/ Adding structures of 1550149, 1550150, 1550151, 1550152, 1550153 via cif-deposit CGI script.	1550151.cif