Crystallography Open Database

Information card for entry 4078235

Preview

Coordinates	4078235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H42 Au2 Ir4 O10 P2
Calculated formula	C58 H42 Au2 Ir4 O10 P2
SMILES	[Ir]1234([Ir]56([Ir]78([Au]26[P](c2ccccc2)(c2ccccc2)c2ccccc2)([Ir]15([Au]38[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C7=O)(C#[O])C#[O])(C#[O])C#[O])(C4=O)(C#[O])C#[O])(C#[O])C#[O].c1ccccc1.c1ccccc1
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	10.225 ± 0.0004 Å
b	15.1704 ± 0.0006 Å
c	19.2345 ± 0.0007 Å
α	94.858 ± 0.001°
β	102.439 ± 0.001°
γ	98.277 ± 0.001°
Cell volume	2862.48 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0885
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	4078235.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078235.cif
59862	2012-06-14	cif/ Adding structures of 4078234, 4078235, 4078236, 4078237, 4078238 via cif-deposit CGI script.	4078235.cif