Crystallography Open Database

Information card for entry 7714441

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Coordinates	7714441.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tBu-PCN-Ni-Cl
Formula	C19 H25 Cl N Ni O P
Calculated formula	C19 H25 Cl N Ni O P
SMILES	[Ni]12(c3c(O[P]1(C(C)(C)C)C(C)(C)C)cccc3c1[n]2cccc1)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	11.8845 ± 0.0002 Å
b	12.3506 ± 0.0002 Å
c	13.4163 ± 0.0002 Å
α	90°
β	97.901 ± 0.001°
γ	90°
Cell volume	1950.56 ± 0.05 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	7
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	0.0337
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	7714441.cif