Crystallography Open Database

Information card for entry 2242488

Preview

Coordinates	2242488.cif
Structure factors	2242488.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(Bis{[(diphenylphosphanyl)methyl]diphenylphosphanylidene}methane-\ κ^3^<i>P</i>,<i>C</i>,<i>P</i>')carbonylchloridohydridoiridium(III) chloride dichloromethane trisolvate
Formula	C55 H51 Cl8 Ir O P4
Calculated formula	C55 H51 Cl8 Ir O P4
SMILES	[IrH]12(Cl)([P](CP(=C2[P+](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[Cl-].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Crystal structure of an iridium(III) complex of the [C(dppm)~2~] PCP pincer ligand system and its conjugate CH acid form
Authors of publication	Reitsamer, Christian; Schlapp-Hackl, Inge; Partl, Gabriel; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Peringer, Paul
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	5
Pages of publication	620 - 624
a	12.3477 ± 0.0002 Å
b	24.7472 ± 0.0005 Å
c	19.0123 ± 0.0003 Å
α	90°
β	91.7 ± 0.001°
γ	90°
Cell volume	5807.05 ± 0.18 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
207569 (current)	2018-04-30	cif/ hkl/ Adding structures of 2242488, 2242489 via cif-deposit CGI script.	2242488.cif 2242488.hkl