Crystallography Open Database

Information card for entry 4350634

Preview

Coordinates	4350634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 Ir3 Mo2 O11
Calculated formula	C29 H27 Ir3 Mo2 O11
SMILES	C([Ir]123([Ir]4567([H]8[Mo]9%10%11%1215(C#[O])(C#[O])([Ir]1378([Mo]357826(C4=O)(C#[O])([c]2([c]3([cH]5[c]8([c]72C)C)C)C)C1=O)(C#[O])C#[O])[c]1([c]%10([cH]%12[c]%11([c]91C)C)C)C)(C#[O])C#[O])C#[O])#[O]
Title of publication	Mixed-metal cluster chemistry. 29. Core expansion and ligand-driven metal exchange at group 6-iridium clusters.
Authors of publication	Usher, Alistair J.; Lucas, Nigel T.; Dalton, Gulliver T.; Randles, Michael D.; Viau, Lydie; Humphrey, Mark G.; Petrie, Simon; Stranger, Robert; Willis, Anthony C.; Rae, A. David
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	26
Pages of publication	10859 - 10872
a	21.52 ± 0.003 Å
b	15.621 ± 0.002 Å
c	9.805 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3296.1 ± 1.2 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for all reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.0318
Goodness-of-fit parameter for all reflections	1.326
Goodness-of-fit parameter for all reflections included in the refinement	1.378
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
239973 (current)	2019-11-25	cif/ Adding structures of 4350630, 4350631, 4350632, 4350633, 4350634 via cif-deposit CGI script.	4350634.cif