Crystallography Open Database

Information card for entry 4115001

Preview

Coordinates	4115001.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-[Ru(II)(NH3)4(H2O)(SO2)](C6H5SO3)2
Chemical name	trans-Tetraammineaquo(sulfur dioxide)ruthenium(II) benzene sulfonate
Formula	C12 H24 N4 O9 Ru S3
Calculated formula	C12 H24 N4 O9 Ru S3
SMILES	[Ru]([S](=O)=O)([OH2])([NH3])([NH3])([NH3])[NH3].S(=O)(=O)([O-])c1ccccc1.S(=O)(=O)([O-])c1ccccc1
Title of publication	The First Photocrystallographic Evidence for Light-Induced Metastable Linkage Isomers of Ruthenium Sulfur Dioxide Complexes
Authors of publication	Andrey Yu. Kovalevsky; Kimberly A. Bagley; Philip Coppens
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9241 - 9248
a	7.0137 ± 0.0002 Å
b	12.8351 ± 0.0004 Å
c	12.9606 ± 0.0004 Å
α	111.327 ± 0.001°
β	90.387 ± 0.001°
γ	101.198 ± 0.001°
Cell volume	1062.31 ± 0.06 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 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	0.0432
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
178921 (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 4/11/50.	4115001.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115001.cif
68387	2012-10-26	cif/ Adding structures of 4115001 via cif-deposit CGI script.	4115001.cif