Crystallography Open Database

Information card for entry 4063846

Preview

Coordinates	4063846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 Cl Ir O6 P2
Calculated formula	C28 H40 Cl Ir O6 P2
SMILES	[Ir]12(Cl)([P](Oc3c1ccc(OC)c3)(C(C)C)C(C)C)([P](Oc1c(ccc(OC)c1)C2=O)(C(C)C)C(C)C)C#[O]
Title of publication	Activation of a Nonstrained C(sp2)−C(sp2) Single Bond in a Vaska Complex Analogue Using Chelating Assistance
Authors of publication	Obenhuber, Andreas; Ruhland, Klaus
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	1
Pages of publication	171
a	11.3488 ± 0.0001 Å
b	11.8367 ± 0.0001 Å
c	12.5025 ± 0.0001 Å
α	67.323 ± 0.001°
β	77.905 ± 0.001°
γ	73.822 ± 0.001°
Cell volume	1478.37 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0282
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178533 (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 4/06/38.	4063846.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063846.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063846.cif
32694	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4063846 via cif-deposit CGI script.	4063846.cif