Crystallography Open Database

Information card for entry 7008616

Preview

Coordinates	7008616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H8 Fe2 O7 S
Calculated formula	C15 H8 Fe2 O7 S
SMILES	[Fe]1([Fe]2([S](C12c1ccccc1)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Synthesis, structure and reactivity of novel pyridazine-coordinated diiron bridging carbene complexes.
Authors of publication	Xiao, Nu; Xu, Qiang; Sun, Jie; Chen, Jiabi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	19
Pages of publication	3250 - 3258
a	9.0841 ± 0.001 Å
b	10.5849 ± 0.0011 Å
c	18.381 ± 0.0019 Å
α	90°
β	100.27 ± 0.002°
γ	90°
Cell volume	1739.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	0.792
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
179790 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/86.	7008616.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7008616.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008616.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.	7008616.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008616.cif