Crystallography Open Database

Information card for entry 4078236

Preview

Coordinates	4078236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H30 Au2 Ir4 O11 P2
Calculated formula	C47 H30 Au2 Ir4 O11 P2
SMILES	[Ir]12([Ir]3456([Ir]781([Au]5[P](c1ccccc1)(c1ccccc1)c1ccccc1)([Ir]23([Au]47[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C8=O)(C6=O)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Iridium‒Gold Cluster Compounds: Syntheses, Structures, and an Unusual Ligand-Induced Skeletal Rearrangement
Authors of publication	Adams, Richard D.; Chen, Mingwei; Yang, Xinzheng
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	9
Pages of publication	3588
a	13.3377 ± 0.0003 Å
b	13.3377 ± 0.0003 Å
c	48.755 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	7511.2 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178671 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/82.	4078236.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078236.cif
59862	2012-06-14	cif/ Adding structures of 4078234, 4078235, 4078236, 4078237, 4078238 via cif-deposit CGI script.	4078236.cif