Crystallography Open Database

Information card for entry 4304506

Preview

Coordinates	4304506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H40 Fe N4 Na O9 S
Calculated formula	C25 H40 Fe N4 Na O9 S
SMILES	c1(ccccc1)S[Fe]([n]1ccn(c1)[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[O]1CCCC1)(N=O)N=O
Title of publication	New Members of a Class of Dinitrosyliron Complexes (DNICs): Interconversion and Spectroscopic Discrimination of the Anionic {Fe(NO)2}9[(NO)2Fe(C3H3N2)2]- and [(NO)2Fe(C3H3N2)(SR)]- (C3H3N2= Deprotonated Imidazole; R =tBu, Et, Ph)
Authors of publication	Hsiao-Wen Huang; Chih-Chin Tsou; Ting-Shen Kuo; Wen-Feng Liaw
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	2196 - 2204
a	9.4277 ± 0.0003 Å
b	15.2021 ± 0.0005 Å
c	22.2729 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3192.17 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.1271
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1752
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179083 (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 4/30/45.	4304506.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304506.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304506.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304506.cif