Crystallography Open Database

Information card for entry 7714445

Preview

Coordinates	7714445.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tBu-POCN-Ni-SPh
Formula	C25 H30 N Ni O P S
Calculated formula	C25 H30 N Ni O P S
SMILES	[Ni]12(c3c(c4[n]2cccc4)cccc3O[P]1(C(C)(C)C)C(C)(C)C)Sc1ccccc1
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	18.4614 ± 0.0002 Å
b	12.6536 ± 0.0002 Å
c	19.6198 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4583.25 ± 0.1 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7714445.cif