Crystallography Open Database

Information card for entry 1550560

Preview

Coordinates	1550560.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	16244_Complex-3-THF
Chemical name	NiLu(iPr2PCH2NPh)3(C4H8O)
Formula	C43 H71 Lu N3 Ni O P3
Calculated formula	C43 H71 Lu N3 Ni O P3
SMILES	[Lu]123([Ni]([P](CN2c2ccccc2)(C(C)C)C(C)C)([P](CN1c1ccccc1)(C(C)C)C(C)C)[P](CN3c1ccccc1)(C(C)C)C(C)C)[O]1CCCC1
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	11.4262 ± 0.001 Å
b	12.1111 ± 0.0011 Å
c	17.7291 ± 0.0016 Å
α	76.841 ± 0.001°
β	81.233 ± 0.001°
γ	68.244 ± 0.001°
Cell volume	2212.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0353
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
287893 (current)	2023-11-30	cif/1/55/05/ Changed data name '__chemical_name_common' to '_chemical_name_common' in entry 1550560.	1550560.cif
213489	2019-02-05	cif/ Adding structures of 1550557, 1550558, 1550559, 1550560, 1550561 via cif-deposit CGI script.	1550560.cif