Crystallography Open Database

Information card for entry 7225985

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Coordinates	7225985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H62 Cl8 Co N6 Ni O
Calculated formula	C51 H62 Cl8 Co N6 Ni O
SMILES	CC1c2cccc3C4(CC5c6cccc7C(C)=[N](c8c(cccc8C(C)C)C(C)C)[Co](Cl)(Cl)([N]=5c5c(cccc5)N4[Ni](Cl)(Cl)([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)OC)[n]67)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Frustratingly synergic effect of cobalt-nickel heterometallic precatalysts on ethylene reactivity: The cobalt and its heteronickel complexes bearing 2-methyl-2,4-bis(6-iminopyridin-2-yl)-1H-1,5-benzodiazepines
Authors of publication	Zhang, Shu; Xing, Qifeng; Sun, Wen Hua
Journal of publication	RSC Adv.
Year of publication	2016
a	11.0804 ± 0.0012 Å
b	16.393 ± 0.002 Å
c	16.352 ± 0.002 Å
α	104.069 ± 0.003°
β	96.006 ± 0.003°
γ	94.145 ± 0.002°
Cell volume	2850.5 ± 0.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
184555 (current)	2016-07-20	cif/ Adding structures of 7225985 via cif-deposit CGI script.	7225985.cif