Crystallography Open Database

Information card for entry 7041379

Preview

Coordinates	7041379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Cl F6 N7 Ni P
Calculated formula	C21 H17 Cl F6 N7 Ni P
SMILES	[Ni]12(=C3N(c4nccc[n]14)c1ccccc1N3Cc1[n]2nn(c1)Cc1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Unsymmetrical NCN-pincer mononuclear and dinuclear nickel(ii) complexes of N-heterocyclic carbene (NHC): synthesis, structure and catalysis for Suzuki-Miyaura cross-coupling.
Authors of publication	Gu, Shaojin; Du, Jiehao; Huang, Jingjing; Guo, Yun; Yang, Ling; Xu, Weilin; Chen, Wanzhi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	2
Pages of publication	586 - 594
a	7.4325 ± 0.0003 Å
b	25.404 ± 0.0009 Å
c	12.2332 ± 0.0004 Å
α	90°
β	93.003 ± 0.003°
γ	90°
Cell volume	2306.64 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1665
Weighted residual factors for all reflections included in the refinement	0.1852
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
191587 (current)	2017-02-04	cif/ Updating files of 7041379, 7041380, 7041381, 7041382, 7041383, 7041384, 7041385 Original log message: Adding full bibliography for 7041379--7041385.cif.	7041379.cif
189017	2016-12-09	cif/ Adding structures of 7041379, 7041380, 7041381, 7041382, 7041383, 7041384, 7041385 via cif-deposit CGI script.	7041379.cif