Crystallography Open Database

Information card for entry 7041381

Preview

Coordinates	7041381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl F6 N7.5 Ni P
Calculated formula	C18.5 H16 Cl F6 N7 Ni P
SMILES	[Ni]12(=C3N(c4cccc[n]14)C=CN3Cc1[n]2nn(c1)Cc1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-].CC#N
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	14.512 ± 0.0008 Å
b	9.4393 ± 0.0003 Å
c	34.1126 ± 0.0019 Å
α	90°
β	93.582 ± 0.005°
γ	90°
Cell volume	4663.7 ± 0.4 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	0.1204
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2072
Weighted residual factors for all reflections included in the refinement	0.253
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
202518 (current)	2017-11-02	cif/7 Fixing some Z values and formulae	7041381.cif
191587	2017-02-04	cif/ Updating files of 7041379, 7041380, 7041381, 7041382, 7041383, 7041384, 7041385 Original log message: Adding full bibliography for 7041379--7041385.cif.	7041381.cif
189017	2016-12-09	cif/ Adding structures of 7041379, 7041380, 7041381, 7041382, 7041383, 7041384, 7041385 via cif-deposit CGI script.	7041381.cif