Crystallography Open Database

Information card for entry 4067366

Preview

Coordinates	4067366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H12 Fe6 O18 S5
Calculated formula	C24 H12 Fe6 O18 S5
SMILES	[Fe]12([Fe]3([S]1CC(C[S]23)(C)C[S]1[Fe]2([Fe]1([S]12[Fe]2([Fe]1([S]2C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(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	Two Novel μ-CO-Containing Butterfly Fe/S Cluster Anions Formed from Trithiol MeC(CH2SH)3, Fe3(CO)12, and Et3N: Their Reactions with Electrophiles to Produce the Corresponding Neutral Triple- and Double-Butterfly Cluster Complexes
Authors of publication	Song, Li-Cheng; Cheng, Jia; Yan, Jing; Liu, Chun-Rong; Hu, Qing-Mei
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	1
Pages of publication	205
a	32.674 ± 0.004 Å
b	55.01 ± 0.006 Å
c	8.6148 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	15484 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178564 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/73.	4067366.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 {}'	4067366.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067366.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067366.cif
34177	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067363, 4067364, 4067365, 4067366, 4067367 via cif-deposit CGI script.	4067366.cif