Crystallography Open Database

Information card for entry 4110554

Preview

Coordinates	4110554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 Cl2 N7 O9 Ru
Calculated formula	C29 H36 Cl2 N7 O9 Ru
SMILES	[Ru]123([OH2])(=C4N(C=CN4c4[n]1c(N1C=CN(C=31)CCCC)ccc4)CCCC)[n]1ccccc1c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Can the Disproportion of Oxidation State III Be Favored in RuII-OH2/RuIVO Systems?
Authors of publication	Ester Masllorens; Montserrat Rodríguez; Isabel Romero; Anna Roglans; Teodor Parella; Jordi Benet-Buchholz; Macarena Poyatos; Antoni Llobet
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	5306 - 5307
a	11.079 ± 0.0005 Å
b	12.0148 ± 0.0005 Å
c	14.8266 ± 0.0007 Å
α	85.691 ± 0.002°
β	70.108 ± 0.002°
γ	66.546 ± 0.002°
Cell volume	1698.35 ± 0.14 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1287
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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
178876 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/05.	4110554.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110554.cif
59353	2012-06-05	cif/ Adding structures of 4110554 via cif-deposit CGI script.	4110554.cif