Crystallography Open Database

Information card for entry 4311407

Preview

Coordinates	4311407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Fe N3 O2 P2 S5
Calculated formula	C36 H30 Fe N3 O2 P2 S5
SMILES	[Fe]1(SSSSS1)(N=O)N=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Photochemistry of the Dinitrosyl Iron Complex [S5Fe(NO)2]- Leading to Reversible Formation of [S5Fe(μ-S)2FeS5]2-: Spectroscopic Characterization of Species Relevant to the Nitric Oxide Modification and Repair of [2Fe-2S] Ferredoxins
Authors of publication	Ming-Li Tsai; Chiao-Chun Chen; I-Jui Hsu; Shyue-Chu Ke; Chung-Hung Hsieh; Kuo-An Chiang; Gene-Hsiang Lee; Yu Wang; Jin-Ming Chen; Jyh-Fu Lee; Wen-Feng Liaw
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	5159 - 5167
a	10.5096 ± 0.0001 Å
b	12.5288 ± 0.0001 Å
c	15.1664 ± 0.0002 Å
α	112.003 ± 0.0005°
β	90.6617 ± 0.0004°
γ	91.199 ± 0.0004°
Cell volume	1850.74 ± 0.03 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0837
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179153 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/14.	4311407.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311407.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311407.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.	4311407.cif
2906	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311407 via cif-deposit CGI script.	4311407.cif