Crystallography Open Database

Information card for entry 4307333

Preview

Coordinates	4307333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H37 Cl2 Fe2 O3 P3 S2
Calculated formula	C35 H37 Cl2 Fe2 O3 P3 S2
SMILES	[Fe]123([Fe]4([P](C)(C)C)([S]2CC[S]34)(C#[O])C#[O])([P](C=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].C(Cl)Cl
Title of publication	Chelate Control of Diiron(I) Dithiolates Relevant to the [Fe-Fe]- Hydrogenase Active Site
Authors of publication	Aaron K. Justice; Giuseppe Zampella; Luca De Gioia; Thomas B. Rauchfuss; Jarl Ivar van der Vlugt; Scott R. Wilson
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1655 - 1664
a	10.4617 ± 0.001 Å
b	12.3125 ± 0.001 Å
c	15.2256 ± 0.0013 Å
α	76.276 ± 0.005°
β	88.122 ± 0.005°
γ	89.143 ± 0.004°
Cell volume	1904.1 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.0824
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179111 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/73.	4307333.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307333.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307333.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4307333.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307333.cif