Crystallography Open Database

Information card for entry 1550561

Preview

Coordinates	1550561.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	16087_Complex-2
Chemical name	NiLu(iPr2PCH2NAr)3tacn
Formula	C45 H72 Lu N6 Ni P3
Calculated formula	C45 H72 Lu N6 Ni P3
SMILES	[Lu]12345[N]67CC[N]81CC[N]2(CC6)c1ccccc1N5C[P]([Ni]([P](CN3c1c7cccc1)(C(C)C)C(C)C)[P](CN4c1c8cccc1)(C(C)C)C(C)C)(C(C)C)C(C)C
Title of publication	Bimetallic nickel-lutetium complexes: Tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment
Authors of publication	Lu, Connie; Ramirez, Bianca L.; Sharma, Prachi; Eisenhart, Reed; Gagliardi, Laura
Journal of publication	Chemical Science
Year of publication	2019
a	10.7814 ± 0.0002 Å
b	10.8562 ± 0.0002 Å
c	20.1873 ± 0.0004 Å
α	78.273 ± 0.001°
β	79.603 ± 0.001°
γ	78.339 ± 0.001°
Cell volume	2241.69 ± 0.07 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0342
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213489 (current)	2019-02-05	cif/ Adding structures of 1550557, 1550558, 1550559, 1550560, 1550561 via cif-deposit CGI script.	1550561.cif