Crystallography Open Database

Information card for entry 4516801

Preview

Coordinates	4516801.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	FI2-CF3SO2-Ni2
Formula	C60 H60.6667 F12 N2 Ni2 O4 P2 S
Calculated formula	C60 H60.3333 F12 N2 Ni2 O4 P2 S
SMILES	[Ni]1(Oc2c3c4O[Ni]([P](C)(C)C)([N](=Cc4ccc3ccc2C=[N]1c1c(cccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1S(=O)(=O)c1ccc(cc1)C(C)(C)C)C)([P](C)(C)C)C.CCCCCC
Title of publication	Ligand-Unsymmetrical Phenoxyiminato Dinickel Catalyst for High Molecular Weight Long-Chain Branched Polyethylenes
Authors of publication	Shu, Dongxu; Mouat, Aidan R.; Stephenson, Casey J.; Invergo, Anna M.; Delferro, Massimiliano; Marks, Tobin J.
Journal of publication	ACS Macro Letters
Year of publication	2015
Journal volume	4
Journal issue	11
Pages of publication	1297
a	14.3837 ± 0.0007 Å
b	20.8951 ± 0.0009 Å
c	34.7537 ± 0.0016 Å
α	93.299 ± 0.002°
β	100.959 ± 0.003°
γ	99.89 ± 0.002°
Cell volume	10058.3 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1336
Residual factor for significantly intense reflections	0.1077
Weighted residual factors for significantly intense reflections	0.3238
Weighted residual factors for all reflections included in the refinement	0.3486
Goodness-of-fit parameter for all reflections included in the refinement	1.337
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253039 (current)	2020-06-09	Fixing Z values and formulae	4516801.cif
239550	2019-11-24	cif/ Adding structures of 4516801 via cif-deposit CGI script.	4516801.cif