Crystallography Open Database

Information card for entry 4068807

Preview

Coordinates	4068807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 F6 Ir2 O14 S2
Calculated formula	C16 H14 F6 Ir2 O14 S2
SMILES	[Ir]1([Ir]2([O]=C(C=C(O2)C)C)(OS(=O)(=O)C(F)(F)F)(C#[O])C#[O])([O]=C(C=C(O1)C)C)(OS(=O)(=O)C(F)(F)F)(C#[O])C#[O]
Title of publication	Serendipitous Discovery of a Simple Compound with an Unsupported Ir−Ir Bond
Authors of publication	Huang, Hui; Rheingold, Arnold L.; Hughes, Russell P.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	5
Pages of publication	1575
a	8.5155 ± 0.0009 Å
b	11.6573 ± 0.0012 Å
c	14.0377 ± 0.0015 Å
α	79.22 ± 0.001°
β	89.916 ± 0.001°
γ	71.354 ± 0.001°
Cell volume	1294.5 ± 0.2 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178578 (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 4/06/88.	4068807.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068807.cif
39983	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068807 via cif-deposit CGI script.	4068807.cif