Crystallography Open Database

Information card for entry 1546512

Preview

Coordinates	1546512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H33 Cl5 N2 O2 P2 Ru
Calculated formula	C37 H33 Cl5 N2 O2 P2 Ru
SMILES	[Ru]12([P](Cc3[n]1c(O)ccc3)(Cc1[n]2c(O)ccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Phosphine-Pyridonate Ligands Containing Octahedral Ruthenium Complexes : Access to Esters and Formic Acid
Authors of publication	Sahoo, Apurba Ranjan; Jiang, Fan; Bruneau, Christian; Gangavaram, Sharma; Surisetti, Suresh; Roisnel, Thierry; Dorcet, Vincent; Achard, Mathieu
Journal of publication	Catal. Sci. Technol.
Year of publication	2017
a	8.8067 ± 0.0003 Å
b	13.5906 ± 0.0005 Å
c	16.3003 ± 0.0007 Å
α	83.2903 ± 0.0015°
β	78.3035 ± 0.0015°
γ	72.0401 ± 0.0013°
Cell volume	1814.26 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	0.916
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
198607 (current)	2017-07-11	cif/ Adding structures of 1546512, 1546513, 1546514, 1546515 via cif-deposit CGI script.	1546512.cif