Crystallography Open Database

Information card for entry 4080075

Preview

Coordinates	4080075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 F8 Ir2 N2 O2
Calculated formula	C36 H30 F8 Ir2 N2 O2
SMILES	[Ir]123456([Ir]789%10(C5=O)([c]5(C)[c]7([c]8(C)[c]9([c]%105C)C)C)(c5c(c(c(C#N)c(c5F)F)F)F)C6=O)([c]5([c]1(C)[c]2([c]3(C)[c]45C)C)C)c1c(c(c(C#N)c(c1F)F)F)F
Title of publication	Photochemical Reaction of Cp*Ir(CO)2with C6F5X (X = CN, F): Formation of Diiridium(II) Complexes
Authors of publication	Mak, Kar Hang Garvin; Chan, Pek Ke; Fan, Wai Yip; Ganguly, Rakesh; Leong, Weng Kee
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	4
Pages of publication	1053
a	15.3032 ± 0.0007 Å
b	15.4255 ± 0.0007 Å
c	27.7438 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	6549.2 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
178689 (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 4/08/00.	4080075.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4080075.cif
74545	2013-02-28	cif/ Adding structures of 4080075, 4080076, 4080077, 4080078 via cif-deposit CGI script.	4080075.cif