Crystallography Open Database

Information card for entry 7714444

Preview

Coordinates	7714444.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CF3-tBu-POCNP-Ni-Cl
Formula	C20 H24 Cl F3 N Ni O P
Calculated formula	C20 H24 Cl F3 N Ni O P
SMILES	[Ni]12(c3c(c4[n]2ccc(c4)C(F)(F)F)cccc3O[P]1(C(C)(C)C)C(C)(C)C)Cl
Title of publication	Structures of nickel chloride and thiolate complexes supported by PCN and POCOP pincer ligands and catalytic reactivity of the chloride complexes
Authors of publication	Mao, Jia-Xue; Chang, Jiarui; Zhang, Jie; Chen, Xuenian
Journal of publication	Dalton Transactions
Year of publication	2023
a	14.3139 ± 0.0003 Å
b	10.1907 ± 0.0002 Å
c	15.4819 ± 0.0004 Å
α	90°
β	109.397 ± 0.003°
γ	90°
Cell volume	2130.14 ± 0.09 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 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	0.0848
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.2154
Weighted residual factors for all reflections included in the refinement	0.2242
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
287500 (current)	2023-11-10	cif/ Adding structures of 7714441, 7714442, 7714443, 7714444, 7714445 via cif-deposit CGI script.	7714444.cif