Crystallography Open Database

Information card for entry 4305231

Preview

Coordinates	4305231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H37 Cl6 N4 O5 P Ru
Calculated formula	C40 H37 Cl6 N4 O5 P Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(OC(=O)C(n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(OC(=O)c1ccccc1)C#[O].ClC(Cl)Cl.ClC(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	11.809 ± 0.007 Å
b	14.33 ± 0.002 Å
c	26.428 ± 0.008 Å
α	90°
β	102.08 ± 0.07°
γ	90°
Cell volume	4373 ± 3 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	7
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	0.0821
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4305231.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305231.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305231.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305231.cif