Crystallography Open Database

Information card for entry 4081147

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Coordinates	4081147.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(Fc-NHC)2Ir(CO)2][Ir(CO2)Cl2]
Formula	C50 H48 Cl2 Fe2 Ir2 N4 O4
Calculated formula	C50 H48 Cl2 Fe2 Ir2 N4 O4
SMILES	C1(N(C=CN1C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)c1c(cc(cc1C)C)C)=[Ir](=C1N(C=CN1c1c(cc(cc1C)C)C)C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)(C#[O])C#[O].C(#[O])[Ir](C#[O])(Cl)Cl
Title of publication	Cationic Iridium Complexes Containing Anionic Iridium Counterions Supported by Redox-Active N-Heterocyclic Carbenes
Authors of publication	Arumugam, Kuppuswamy; Chang, Jinho; Lynch, Vincent M.; Bielawski, Christopher W.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4334
a	16.027 ± 0.013 Å
b	16.749 ± 0.013 Å
c	19.181 ± 0.015 Å
α	90°
β	105.491 ± 0.002°
γ	90°
Cell volume	4962 ± 7 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178700 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11.	4081147.cif
88012	2013-08-27	cif/ Adding structures of 4081145, 4081146, 4081147 via cif-deposit CGI script.	4081147.cif