Crystallography Open Database

Information card for entry 4086958

Preview

Coordinates	4086958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Br2 F6 N7 Ni
Calculated formula	C29 H25 Br2 F6 N7 Ni
SMILES	Br[Ni]12(Br)([N](=Cc3[n]1c(ccc3)C=[N]2c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)[N]#CC.N#CC.N#CC.N#CC
Title of publication	Coordination Chemistry and Reactivity of Bis(aldimino)pyridine Nickel Complexes in Four Different Oxidation States
Authors of publication	Reed, Blake R.; Yousif, Maryam; Lord, Richard L.; McKinnon, Meaghan; Rochford, Jonathan; Groysman, Stanislav
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	3
Pages of publication	582
a	8.5042 ± 0.0006 Å
b	22.0689 ± 0.0016 Å
c	17.5355 ± 0.0012 Å
α	90°
β	97.848 ± 0.004°
γ	90°
Cell volume	3260.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0645
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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
193624 (current)	2017-03-04	cif/ Updating files of 4086958, 4086959, 4086960, 4086961, 4086962, 4086963, 4086964 Original log message: Adding full bibliography for 4086958--4086964.cif.	4086958.cif
191195	2017-02-02	cif/ Adding structures of 4086958, 4086959, 4086960, 4086961, 4086962, 4086963, 4086964 via cif-deposit CGI script.	4086958.cif