Crystallography Open Database

Information card for entry 4114999

Preview

Coordinates	4114999.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-[Ru(II)(NH3)4Cl(SO2)]Cl
Chemical name	trans-Tetraamminechloro(sulfur dioxide)ruthenium(II) chloride
Formula	Cl2 H12 N4 O2 Ru S
Calculated formula	Cl2 H12 N4 O2 Ru S
SMILES	[NH3][Ru]([S](=O)=O)([NH3])([NH3])([NH3])Cl.[Cl-]
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	13.8859 ± 0.0017 Å
b	7.2451 ± 0.0009 Å
c	9.2462 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	930.2 ± 0.2 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.278
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114999.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114999.cif
68384	2012-10-26	cif/ Adding structures of 4114999 via cif-deposit CGI script.	4114999.cif