Crystallography Open Database

Information card for entry 1546515

Preview

Coordinates	1546515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H36 Cl N3 O3 P2 Ru
Calculated formula	C38.5 H36 Cl N3 O3 P2 Ru
SMILES	[Ru]12([P](c3ccccc3)(Cc3cccc(=O)n13)Cc1cccc(=O)n21)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([OH2])[N]#CC.ClCCl
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	16.1179 ± 0.0019 Å
b	16.1688 ± 0.0019 Å
c	15.2936 ± 0.0018 Å
α	90°
β	107.19 ± 0.004°
γ	90°
Cell volume	3807.6 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.1982
Weighted residual factors for all reflections included in the refinement	0.2105
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1546515.cif
198607	2017-07-11	cif/ Adding structures of 1546512, 1546513, 1546514, 1546515 via cif-deposit CGI script.	1546515.cif