Crystallography Open Database

Information card for entry 4304505

Preview

Coordinates	4304505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H40 Fe N4 Na O9 S
Calculated formula	C21 H40 Fe N4 Na O9 S
SMILES	C(C)S[Fe](N=O)(N=O)[n]1ccn(c1)[Na]12345([O]6CC[O]2CC[O]3CC[O]4CC[O]5CC[O]1CC6)[O]1CCCC1
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	24.2512 ± 0.0013 Å
b	9.0909 ± 0.0005 Å
c	27.8818 ± 0.0015 Å
α	90°
β	105.573 ± 0.002°
γ	90°
Cell volume	5921.3 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	4304505.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304505.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304505.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.	4304505.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304505.cif