Crystallography Open Database

Information card for entry 1566338

Preview

Coordinates	1566338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H52 B Cl N2 Ni P2
Calculated formula	C32 H52 B Cl N2 Ni P2
SMILES	B12N3c4c(cccc4)N1C[P](C1CCCCC1)(C1CCCCC1)[Ni]2(Cl)[P](C3)(C1CCCCC1)C1CCCCC1
Title of publication	Ligand and solvent effects on CO2 insertion into group 10 metal alkyl bonds
Authors of publication	Deziel, Anthony P.; Espinosa, Matthew R.; Pavlovic, Ljiljana; Charboneau, David J.; Hazari, Nilay; Hopmann, Kathrin H.; Mercado, Brandon Q.
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	8
Pages of publication	2391 - 2404
a	26.0265 ± 0.0008 Å
b	26.0265 ± 0.0008 Å
c	26.0801 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	15299.3 ± 0.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273350 (current)	2022-03-05	cif/ Updating files of 1566334, 1566335, 1566336, 1566337, 1566338, 1566339 Original log message: Adding full bibliography for 1566334--1566339.cif.	1566338.cif
272892	2022-02-10	cif/ Adding structures of 1566334, 1566335, 1566336, 1566337, 1566338, 1566339 via cif-deposit CGI script.	1566338.cif