Crystallography Open Database

Information card for entry 4111207

Preview

Coordinates	4111207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H53 B6 Fe Ir2 O4 P3
Calculated formula	C59 H53 B6 Fe Ir2 O4 P3
SMILES	[CH]123[BH]456[BH]781[BH]192[BH]234[BH]35[IrH]45%1068([BH]671[FeH]19235([H][IrH2]%1061([H]4)(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Iridium-Iron-Monocarborane Clusters from Oxidative Insertion Reactions of [IrCl(CO)(PPh~3~)~2~] with Ferracarborane Anions
Authors of publication	Andreas Franken; Thomas D. McGrath; F. Gordon A. Stone
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16169 - 16177
a	15.2841 ± 0.0017 Å
b	11.619 ± 0.0013 Å
c	31.968 ± 0.004 Å
α	90°
β	100.724 ± 0.005°
γ	90°
Cell volume	5577.9 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.051
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178883 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/12.	4111207.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111207.cif
60732	2012-06-18	cif/ Adding structures of 4111207 via cif-deposit CGI script.	4111207.cif