Crystallography Open Database

Information card for entry 1550153

Preview

Coordinates	1550153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H60 B2 Co F8 N5 Ni P2 S2
Calculated formula	C49 H60 B2 Co F8 N5 Ni P2 S2
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C1C[S]2[Co]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([N]#CC)[S](C1)[Ni]12[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.C(#N)C.C(#N)C.C(#N)C
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	21.9622 ± 0.0009 Å
b	11.6996 ± 0.0004 Å
c	20.9046 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5371.4 ± 0.3 Å³
Cell temperature	172.99 ± 0.1 K
Ambient diffraction temperature	172.99 ± 0.1 K
Number of distinct elements	9
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
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.	1550153.cif