Crystallography Open Database

Information card for entry 4120517

4120516 << 4120517 >> 4120518

Preview

Coordinates	4120517.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CP3HFeI2
Formula	C40.5 H59 Fe I2 P3
Calculated formula	C40.5 H59 Fe I2 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	39.338 ± 0.002 Å
b	12.186 ± 0.0007 Å
c	18.667 ± 0.0011 Å
α	90°
β	111.327 ± 0.002°
γ	90°
Cell volume	8335.7 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0462
Weighted residual factors for all reflections included in the refinement	0.0501
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4120517.cif
106543	2014-03-15	cif/ Adding structures of 4120512, 4120513, 4120514, 4120515, 4120516, 4120517 via cif-deposit CGI script.	4120517.cif