Crystallography Open Database

Information card for entry 4114781

Preview

Coordinates	4114781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 Ir3 Mo O11
Calculated formula	C21 H15 Ir3 Mo O11
SMILES	[Ir]1234([Ir]56([Ir]1([Mo]178925(C4=O)(C6=O)(C#[O])[c]2([c]1([c]7([c]8([c]92C)C)C)C)C)(C#[O])(C#[O])C#[O])(C3=O)(C#[O])C#[O])(C#[O])C#[O]
Title of publication	Mixed-Metal Cluster Chemistry. 19. Crystallographic, Spectroscopic, Electrochemical, Spectroelectrochemical, and Theoretical Studies of Systematically Varied Tetrahedral Group 6-Iridium Clusters
Authors of publication	Nigel T. Lucas; Jonathan P. Blitz; Simon Petrie; Robert Stranger; Mark G. Humphrey; Graham A. Heath; Vincent Otieno-Alego
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	5139 - 5153
a	8.523 ± 0.004 Å
b	19.434 ± 0.003 Å
c	15.469 ± 0.003 Å
α	90°
β	91.84 ± 0.02°
γ	90°
Cell volume	2560.9 ± 1.4 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for all reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0513
Goodness-of-fit parameter for all reflections	1.901
Goodness-of-fit parameter for all reflections included in the refinement	2.169
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4114781.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114781.cif
68144	2012-10-19	cif/ Adding structures of 4114781 via cif-deposit CGI script.	4114781.cif