Crystallography Open Database

Information card for entry 4326677

Preview

Coordinates	4326677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H102 B2 F8 N6 Ni O3 P4
Calculated formula	C50 H75 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	15.7991 ± 0.0011 Å
b	30.863 ± 0.002 Å
c	15.7859 ± 0.001 Å
α	90°
β	118.139 ± 0.002°
γ	90°
Cell volume	6787.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1519
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179369 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/66.	4326677.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326677.cif
49451	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326677 via cif-deposit CGI script.	4326677.cif