Crystallography Open Database

Information card for entry 4339634

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Coordinates	4339634.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	azadithiolate complex
Formula	C36 H37 Cl2 Fe2 N O4 P2 S2
Calculated formula	C36 H37 Cl2 Fe2 N O4 P2 S2
SMILES	C(#[O])[Fe]123(C#[O])[P](CC[P](c4ccccc4)(c4ccccc4)[Fe]43(C#[O])(C#[O])[S]1CN(C[S]24)C(C)C)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Electron-transfer-catalyzed rearrangement of unsymmetrically substituted diiron dithiolate complexes related to the active site of the [FeFe]-hydrogenases.
Authors of publication	Ezzaher, Salah; Capon, Jean-François; Gloaguen, Frédéric; Pétillon, François Y; Schollhammer, Philippe; Talarmin, Jean
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	23
Pages of publication	9863 - 9872
a	11.1813 ± 0.0007 Å
b	22.9345 ± 0.0015 Å
c	15.1949 ± 0.001 Å
α	90°
β	98.029 ± 0.006°
γ	90°
Cell volume	3858.3 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
179499 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/96.	4339634.cif
117441	2014-06-15	cif/ Adding structures of 4339634 via cif-deposit CGI script.	4339634.cif