Crystallography Open Database

Information card for entry 4087179

Preview

Coordinates	4087179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H72 B Li Ni O8 P2
Calculated formula	C56 H72 B Li Ni O8 P2
SMILES	[B](c1ccc2c(c1)[P](C(C)C)(C(C)C)[Ni](C#[O])(C#[O])[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C[O]1CC[O](C)[Li]231([O](C)CC[O]2C)[O](C)CC[O]3C
Title of publication	Zwitterionic Nickel(II) Catalysts for CO‒Ethylene Alternating Copolymerization
Authors of publication	Jia, Xiaofei; Zhang, Mengru; Li, Maohua; Pan, Fan; Ding, Kuiling; Jia, Li; Crandall, Laura A.; Engle, James T.; Ziegler, Christopher J.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	6
Pages of publication	1122
a	9.7868 ± 0.0003 Å
b	32.1401 ± 0.0008 Å
c	18.1648 ± 0.0006 Å
α	90°
β	104.664 ± 0.001°
γ	90°
Cell volume	5527.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
194873 (current)	2017-04-04	cif/ Updating files of 4087179, 4087180, 4087181, 4087182, 4087183 Original log message: Adding full bibliography for 4087179--4087183.cif.	4087179.cif
194240	2017-03-15	cif/ Adding structures of 4087179, 4087180, 4087181, 4087182, 4087183 via cif-deposit CGI script.	4087179.cif