Crystallography Open Database

Information card for entry 4326676

Preview

Coordinates	4326676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H83.5 B2 F8 N6.5 Ni O1.5 P4
Calculated formula	C62 H67 B2 F8 N5 Ni P4
Title of publication	Studies of a Series of [Ni(PR2NPh2)2(CH3CN)]2+ Complexes as Electrocatalysts for H2 Production: Substituent Variation at the Phosphorus Atom of the P2N2 Ligand
Authors of publication	Uriah J. Kilgore; Michael P. Stewart; Monte L. Helm; William G. Dougherty; W. Scott Kassel; Mary Rakowski DuBois; Daniel L. DuBois; R. Morris Bullock
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	10908 - 10918
a	13.7067 ± 0.0006 Å
b	15.1081 ± 0.0006 Å
c	18.4128 ± 0.0008 Å
α	71.022 ± 0.001°
β	77.032 ± 0.001°
γ	83.325 ± 0.001°
Cell volume	3509.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1423
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4326676.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326676.cif
49450	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326676 via cif-deposit CGI script.	4326676.cif