Crystallography Open Database

Information card for entry 7008927

Preview

Coordinates	7008927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 F7 I Ir O
Calculated formula	C18 H15 F7 I Ir O
SMILES	[Ir]1234(I)(C#[O])(C(F)(F)c5c(F)c(F)c(F)c(F)c5F)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Syntheses and crystallographic studies of [Ir(η5-C5Me5)(L)(RF)I] (L = CO, PMe3; RF = CF2CF3, CF2CF2CF3, CF2C6F5, CF(CF3)2) complexes. Cone and solid angle steric parameters for perfluoroalkyl ligands
Authors of publication	Hughes, Russell P.; Smith, Jeremy M.; Liable-Sands, Louise M.; Concolino, Thomas E.; Lam, Kin-Chung; Incarvito, Christopher; Rheingold, Arnold L.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	6
Pages of publication	873
a	13.373 ± 0.004 Å
b	10.85 ± 0.003 Å
c	15.33 ± 0.006 Å
α	90°
β	114.02 ± 0.02°
γ	90°
Cell volume	2031.7 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.34
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
179793 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/89.	7008927.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008927.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008927.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7008927.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7008927.cif