Crystallography Open Database

Information card for entry 4080939

Preview

Coordinates	4080939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H35 Cl2 Fe N3 O2 P2
Calculated formula	C20 H35 Cl2 Fe N3 O2 P2
Title of publication	Heterolytic Cleavage of Dihydrogen by an Iron(II) PNP Pincer Complex via Metal‒Ligand Cooperation
Authors of publication	Bichler, Bernhard; Holzhacker, Christian; Stöger, Berthold; Puchberger, Michael; Veiros, Luis F.; Kirchner, Karl
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4114
a	9.33 ± 0.006 Å
b	14.762 ± 0.009 Å
c	18.911 ± 0.012 Å
α	90.517 ± 0.014°
β	93.27 ± 0.02°
γ	93.48 ± 0.02°
Cell volume	2595 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for significantly intense reflections	2.9
Goodness-of-fit parameter for all reflections included in the refinement	2.64
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4080939.cif
87956	2013-08-27	cif/ Adding structures of 4080938, 4080939 via cif-deposit CGI script.	4080939.cif