Crystallography Open Database

Information card for entry 7041383

Preview

Coordinates	7041383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H37 F12 N15 Ni P2
Calculated formula	C44 H37 F12 N15 Ni P2
SMILES	[Ni]1234([n]5nn(cc5CN5C=3N(c3[n]2cccn3)c2c5cccc2)Cc2ccccc2)=C2N(c3c(N2c2[n]4cccn2)cccc3)Cc2[n]1nn(c2)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
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	12.6109 ± 0.0006 Å
b	12.8032 ± 0.0006 Å
c	15.6696 ± 0.0008 Å
α	89.022 ± 0.004°
β	75.221 ± 0.004°
γ	81.746 ± 0.004°
Cell volume	2420.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1863
Weighted residual factors for all reflections included in the refinement	0.2139
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7041383.cif
189017	2016-12-09	cif/ Adding structures of 7041379, 7041380, 7041381, 7041382, 7041383, 7041384, 7041385 via cif-deposit CGI script.	7041383.cif