Crystallography Open Database

Information card for entry 7110748

Preview

Coordinates	7110748.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Octacarbonyl(1,3-diphenylbutadiene)(sulfido)triosmium
Formula	C24 H14 O8 Os3 S
Calculated formula	C24 H14 O8 Os3 S
SMILES	[Os]12345([Os]6([Os]1([S]26)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([CH2]=[C]3([CH]4=[CH]5c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Reductive coupling of alkynes to give ruthenium and osmium clusters of the type [M3(1,3-diene)(μ3-X)(CO)8] containing μ-η2,η2- or η4-1,3-diene
Authors of publication	Ali, Shahbano; Deeming, Antony J.; Hogarth, Graeme; Mehta, Nikesh A.; Steed, Jonathan W.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	24
Pages of publication	2541
a	9.406 ± 0.002 Å
b	10.615 ± 0.002 Å
c	13.885 ± 0.003 Å
α	91.58 ± 0.03°
β	108.82 ± 0.03°
γ	104.51 ± 0.03°
Cell volume	1261.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for all reflections	0.1453
Weighted residual factors for significantly intense reflections	0.1344
Goodness-of-fit parameter for all reflections	1.06
Goodness-of-fit parameter for significantly intense reflections	1.072
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
180221 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/07.	7110748.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110748.cif
95844	2014-01-28	cif/ Adding structures of 7110747, 7110748 via cif-deposit CGI script.	7110748.cif