Crystallography Open Database

Information card for entry 4328220

Preview

Coordinates	4328220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 Cl3 Ir N2 O P2
Calculated formula	C44 H36 Cl3 Ir N2 O P2
SMILES	C1(=O)c2c(cccc2)[P](c2ccccc2)(c2ccccc2)[Ir]231(C(c1c(cccc1)[P]3(c1ccccc1)c1ccccc1)Nc1cccc[n]21)Cl.C(Cl)Cl
Title of publication	Reactions of Hydridoirida-β-diketones with Amines or with 2-Aminopyridines: Formation of Hydridoirida-β-ketoimines, PCN Terdentate Ligands, and Acyl Decarbonylation
Authors of publication	Roberto Ciganda; María A. Garralda; Lourdes Ibarlucea; Claudio Mendicute-Fierro; M. Carmen Torralba; M. Rosario Torres
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1760 - 1768
a	10.3548 ± 0.0007 Å
b	16.1574 ± 0.0011 Å
c	24.2413 ± 0.0016 Å
α	90°
β	100.505 ± 0.001°
γ	90°
Cell volume	3987.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1148
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
179385 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/82.	4328220.cif
77170	2013-03-24	cif/ Adding structures of 4328220 via cif-deposit CGI script.	4328220.cif