Crystallography Open Database

Information card for entry 4120516

4120515 << 4120516 >> 4120517

Preview

Coordinates	4120516.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[CP3HFeN2]BArF
Formula	C69 H66 B Cl0.12 F24 Fe N1.77 P3
Calculated formula	C69 H67 B Cl0.114 F24 Fe N1.772 P3
Title of publication	Catalytic Reduction of N2 to NH3 by an Fe-N2 Complex Featuring a C-Atom Anchor.
Authors of publication	Creutz, Sidney E.; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	3
Pages of publication	1105 - 1115
a	19.7846 ± 0.0011 Å
b	25.88 ± 0.0014 Å
c	26.6463 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	13643.6 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1307
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.2142
Weighted residual factors for all reflections included in the refinement	0.245
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
178982 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/05.	4120516.cif
106543	2014-03-15	cif/ Adding structures of 4120512, 4120513, 4120514, 4120515, 4120516, 4120517 via cif-deposit CGI script.	4120516.cif