Crystallography Open Database

Information card for entry 4067917

Preview

Coordinates	4067917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.5 H36 Ir N3 O3 Si
Calculated formula	C36.5 H36 Ir N3 O3 Si
SMILES	[Ir]123(OC(=O)c4[n]1cc(cc4)C#C[Si](C)(C)C)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.O(CC)CC.O=C(C)C
Title of publication	Elegant Approach to the Synthesis of a Unique Heteroleptic Cyclometalated Iridium(III)-Polyoxometalate Conjugate
Authors of publication	Matt, Benjamin; Moussa, Jamal; Chamoreau, Lise-Marie; Afonso, Carlos; Proust, Anna; Amouri, Hani; Izzet, Guillaume
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	35
a	10.4581 ± 0.0003 Å
b	12.0415 ± 0.0003 Å
c	13.7808 ± 0.0003 Å
α	94.737 ± 0.001°
β	93.046 ± 0.001°
γ	104.784 ± 0.001°
Cell volume	1667.28 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0211
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0431
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4067917.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067917.cif
38033	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067916, 4067917 via cif-deposit CGI script.	4067917.cif