Crystallography Open Database

Information card for entry 4305227

Preview

Coordinates	4305227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H37 Cl5 N5 O2 P Ru
Calculated formula	C34 H37 Cl5 N5 O2 P Ru
SMILES	C12C(=O)O[Ru](Cl)([n]3c(C)cc(C)n13)([n]1c(C)cc(C)n21)([N]#CC)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Synthesis, Structure, and Reactivity of Ruthenium Carboxylato and 2-Oxocarboxylato Complexes Bearing the Bis(3,5-dimethylpyrazol-1-yl)acetato Ligand
Authors of publication	Stefan Tampier; Rainer Müller; Andrea Thorn; Eike Hübner; Nicolai Burzlaff
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	9624 - 9641
a	17.715 ± 0.004 Å
b	10.9196 ± 0.0011 Å
c	20.288 ± 0.004 Å
α	90°
β	110.04 ± 0.009°
γ	90°
Cell volume	3686.9 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179090 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/52.	4305227.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305227.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305227.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305227.cif