Crystallography Open Database

Information card for entry 4124742

Preview

Coordinates	4124742.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	H2NiInL
Formula	C39 H62 In N4 Ni P3
Calculated formula	C39 H62 In N4 Ni P3
SMILES	[In]1234[Ni]567([H][H]7)[P](C(C)C)(CN3c3c([N]4(c4c(N1C[P]5(C(C)C)C(C)C)cccc4)c1c(N2C[P]6(C(C)C)C(C)C)cccc1)cccc3)C(C)C
Title of publication	Tuning Nickel with Lewis Acidic Group 13 Metalloligands for Catalytic Olefin Hydrogenation.
Authors of publication	Cammarota, Ryan C.; Lu, Connie C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	39
Pages of publication	12486 - 12489
a	12.2182 ± 0.0004 Å
b	14.558 ± 0.0005 Å
c	22.5759 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4015.6 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0192
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.045
Weighted residual factors for all reflections included in the refinement	0.0454
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124742.cif
170012	2015-11-05	cif/ Adding structures of 4124740, 4124741, 4124742, 4124743 via cif-deposit CGI script.	4124742.cif