Crystallography Open Database

Information card for entry 1550149

Preview

Coordinates	1550149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H47 Cl3 Co F6 Ni P3 S2
Calculated formula	C40 H47 Cl3 Co F6 Ni P3 S2
SMILES	C(Cl)Cl.C1CC[S]2[Co]34567([c]8(C)[c]3([c]4(C)[c]5(C)[c]68C)C)[Cl][Ni]32([P](CC[P]3(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[S]17.[P](F)(F)(F)(F)(F)[F-]
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	14.1464 ± 0.0003 Å
b	13.3562 ± 0.0004 Å
c	25.4313 ± 0.0007 Å
α	90°
β	103.789 ± 0.002°
γ	90°
Cell volume	4666.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.1301
Residual factor for significantly intense reflections	0.0956
Weighted residual factors for significantly intense reflections	0.2144
Weighted residual factors for all reflections included in the refinement	0.2377
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1550149.cif