Crystallography Open Database

Information card for entry 4070706

Preview

Coordinates	4070706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 Fe2 N O6 S2
Calculated formula	C10 H9 Fe2 N O6 S2
SMILES	C([Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[S]1C(C)NC(C)[S]23)#[O]
Title of publication	Desymmetrized Diiron Azadithiolato Carbonyls: A Step Toward Modeling the Iron-Only Hydrogenases.
Authors of publication	Stanley, Jane L.; Heiden, Zachariah M.; Rauchfuss, Thomas B.; Wilson, Scott R.; De Gioia, Luca; Zampella, Guiseppe
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	1
Pages of publication	119 - 125
a	9.964 ± 0.0013 Å
b	12.0864 ± 0.0016 Å
c	13.0405 ± 0.0017 Å
α	90°
β	105.405 ± 0.002°
γ	90°
Cell volume	1514 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.0617
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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.	4070706.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070706.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070706.cif
42654	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070706, 4070707, 4070708 via cif-deposit CGI script.	4070706.cif