Crystallography Open Database

Information card for entry 4303760

Preview

Coordinates	4303760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 Fe I N O2 P S
Calculated formula	C25 H19 Fe I N O2 P S
SMILES	C([Fe]1(C#[O])(I)([n]2c(cccc2)S1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)#[O]
Title of publication	Synthesis and Mössbauer Characterization of Octahedral Iron(II) Carbonyl Complexes FeI2(CO)3L and FeI2(CO)2L2: Developing Models of the [Fe]-H2ase Active Site
Authors of publication	Bin Li; Tianbiao Liu; Codrina V. Popescu; Andrey Bilko; Marcetta Y. Darensbourg
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	11283 - 11289
a	9.9974 ± 0.0019 Å
b	12.934 ± 0.002 Å
c	18.465 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2387.6 ± 0.8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0242
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0525
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
179075 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/37.	4303760.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303760.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303760.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303760.cif