Crystallography Open Database

Information card for entry 4080079

Preview

Coordinates	4080079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H50 Fe2 O2 P6
Calculated formula	C28 H50 Fe2 O2 P6
SMILES	[Fe]12([Fe]3([P]41([P]23(CC4)c1ccccc1)c1ccccc1)([P](C)(C)C)([P](C)(C)C)C#[O])([P](C)(C)C)([P](C)(C)C)C#[O]
Title of publication	Contrasting Protonation Behavior of Diphosphido vs Dithiolato Diiron(I) Carbonyl Complexes
Authors of publication	Zaffaroni, Riccardo; Rauchfuss, Thomas B.; Fuller, Amy; De Gioia, Luca; Zampella, Giuseppe
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	1
Pages of publication	232
a	11.799 ± 0.0005 Å
b	18.3902 ± 0.0009 Å
c	16.4743 ± 0.0008 Å
α	90°
β	105.945 ± 0.003°
γ	90°
Cell volume	3437.2 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178689 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/00.	4080079.cif
75524	2013-03-10	cif/ Adding structures of 4080079 via cif-deposit CGI script.	4080079.cif