Crystallography Open Database

Information card for entry 1551309

Preview

Coordinates	1551309.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]12N(c3c(N(c4ccccc4N1C[P]([NiH2]14)(C(C)C)C(C)C)c5ccccc5N2C[P]1(C(C)C)C(C)C)cccc3)C[P]4(C(C)C)C(C)C
Title of publication	Thermodynamic and Kinetic Studies of H2 and N2 Binding to Bimetallic Nickel-Group 13 Complexes and Neutron Structure of a Ni(η2-H2) Adduct
Authors of publication	Cammarota, Ryan; Xie, Jing; Burgess, Samantha; Vogiatzis, Konstantinos; Ye, Jingyun; Vollmer, Matthew; Linehan, John C.; Appel, Aaron M.; hoffmann, christina; Wang, Xiaoping; Young, Jr., Victor; Lu, Connie
Journal of publication	Chemical Science
Year of publication	2019
a	12.2127 ± 0.0004 Å
b	14.5402 ± 0.0005 Å
c	22.5601 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4006.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0202
Residual factor for significantly intense reflections	0.0181
Weighted residual factors for significantly intense reflections	0.0392
Weighted residual factors for all reflections included in the refinement	0.0401
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
215797 (current)	2019-06-11	cif/ Adding structures of 1551308, 1551309 via cif-deposit CGI script.	1551309.cif