Crystallography Open Database

Information card for entry 4307742

Preview

Coordinates	4307742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H42 Fe2 N2 O2 S6
Calculated formula	C48 H42 Fe2 N2 O2 S6
SMILES	[Fe]12([S](C(=C(S3)c4ccc(cc4)C)c4ccc(cc4)C)[Fe]34([S]2C(=C(S4)c2ccc(cc2)C)c2ccc(cc2)C)N=O)(SC(=C(S1)c1ccc(cc1)C)c1ccc(cc1)C)N=O
Title of publication	The Molecular and Electronic Structure of the Electron Transfer Series [Fe2(NO)2(S2C2R2)3]z (z= 0, -1, -2; R = phenyl, p-tolyl, p-tert-butylphenyl)
Authors of publication	Prasanta Ghosh; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2612 - 2618
a	37.1295 ± 0.0008 Å
b	11.0515 ± 0.0002 Å
c	24.1369 ± 0.0004 Å
α	90°
β	109.212 ± 0.003°
γ	90°
Cell volume	9352.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0462
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
179115 (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 4/30/77.	4307742.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307742.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307742.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.	4307742.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307742.cif