Crystallography Open Database

Information card for entry 4327389

Preview

Coordinates	4327389.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound X
Formula	C23 H21 Fe2 N O7 P2
Calculated formula	C23 H21 Fe2 N O7 P2
SMILES	[Fe]12([Fe]3([P]41([P]23(CN(C4)CCOC)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Di-Iron Aza Diphosphido Complexes: Mimics for the Active Site of Fe-Only Hydrogenase, and Effects of Changing the Coordinating Atoms of the Bridging Ligand in [Fe2{μ-(ECH2)2NR}(CO)6]
Authors of publication	Pankaj Das; Jean-François Capon; Frédéric Gloaguen; François Y. Pétillon; Philippe Schollhammer; Jean Talarmin; Kenneth W. Muir
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8203 - 8205
a	7.9647 ± 0.0001 Å
b	20.4402 Å
c	31.0173 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5049.62 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b n a
Hall space group symbol	-P 2ac 2b
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4327389.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327389.cif
61160	2012-06-25	cif/ Adding structures of 4327389 via cif-deposit CGI script.	4327389.cif