Crystallography Open Database

Information card for entry 4509840

Preview

Coordinates	4509840.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	13 [Cp*Ir(NH3)3]Cl2 in manuscript
Formula	C10.5 H26 Cl2 Ir N3 O0.5
Calculated formula	C10.5 H26 Cl2 Ir N3 O0.5
SMILES	[Ir]1234([NH3])([NH3])([NH3])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[Cl-].[Cl-].OC
Title of publication	Alcohol Amination with Aminoacidato Cp*Ir(III)-Complexes as Catalysts: Dissociation of the Chelating Ligand during Initiation
Authors of publication	Wöckel, Simone; Plessow, Philipp; Schelwies, Mathias; Brinks, Marion K.; Rominger, Frank; Hofmann, Peter; Limbach, Michael
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	1
Pages of publication	152
a	10.3281 ± 0.0006 Å
b	13.3359 ± 0.0007 Å
c	24.1586 ± 0.0014 Å
α	90°
β	94.1269 ± 0.0014°
γ	90°
Cell volume	3318.8 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0511
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509840.cif
104067	2014-03-10	cif/ Adding structures of 4509835, 4509836, 4509837, 4509838, 4509839, 4509840, 4509841 via cif-deposit CGI script.	4509840.cif