Crystallography Open Database

Information card for entry 4071551

Preview

Coordinates	4071551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H28 Fe6 O18 P2 S4
Calculated formula	C47 H28 Fe6 O18 P2 S4
SMILES	[Fe]12([Fe]([P]1(c1ccccc1)c1ccccc1)([S]2CC1(C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C[S]1[Fe]2([Fe]1([P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Novel μ-CO-Containing Butterfly Fe/S Cluster Anions Generated from Tetrathiols, Fe3(CO)12, and Et3N: Their Reactions with Electrophiles To Give Neutral Butterfly Fe/S Cluster Complexes
Authors of publication	Song, Li-Cheng; Fang, Xiao-Niu; Li, Chang-Gong; Yan, Jing; Bao, Hai-Lin; Hu, Qing-Mei
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	13
Pages of publication	3225
a	13.7796 ± 0.0017 Å
b	20.849 ± 0.003 Å
c	40.694 ± 0.005 Å
α	90°
β	94.807 ± 0.002°
γ	90°
Cell volume	11650 ± 3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0907
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
178604 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/15.	4071551.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4071551.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071551.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071551.cif
43912	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071551 via cif-deposit CGI script.	4071551.cif