Crystallography Open Database

Information card for entry 4106562

Preview

Coordinates	4106562.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(PCy2NPh2)(PPh2NPh2)(MeCN)](BF4)2
Formula	C59.5 H74.75 B2 F8 N5 Ni O0.38 P4
Calculated formula	C59.58 H74.85 B2.005 F8.035 N5 Ni O0.38 P4
Title of publication	Electrocatalytic Oxidation of Formate by [Ni(PR2NR'2)2(CH3CN)]2+ Complexes
Authors of publication	Brandon R. Galan; Julia Schöffel; John C. Linehan; Candace Seu; Aaron M. Appel; John A. S. Roberts; Monte L. Helm; Uriah J. Kilgore; Jenny Y. Yang; Daniel L. DuBois; Clifford P. Kubiak
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12767 - 12779
a	24.3203 ± 0.0012 Å
b	24.3203 ± 0.0012 Å
c	40.323 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	23850 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1763
Weighted residual factors for all reflections included in the refinement	0.1949
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4106562.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106562.cif
53364	2012-04-19	cif/ Adding structures of 4106562 via cif-deposit CGI script.	4106562.cif