Crystallography Open Database

Information card for entry 7008203

Preview

Coordinates	7008203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H66 Fe3 O7 P2 S2
Calculated formula	C43 H66 Fe3 O7 P2 S2
SMILES	[Fe]12([Fe]34([Fe]([S]13)([S]24)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C#[O])C#[O])(C#[O])(C#[O])C#[O])([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C#[O])C#[O]
Title of publication	Synthesis and structure of the organometallic MFe2(mu3-S)2 clusters (M = Mo or Fe).
Authors of publication	Han, Jaehong; Coucouvanis, Dimitri
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	7
Pages of publication	1234 - 1240
a	19.1736 ± 0.0001 Å
b	11.19 ± 0.0001 Å
c	21.8237 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4682.33 ± 0.05 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
179786 (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 7/00/82.	7008203.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008203.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008203.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.	7008203.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008203.cif