Crystallography Open Database

Information card for entry 4314747

Preview

Coordinates	4314747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cl2 N6 O11 Ru
Calculated formula	C28 H28 Cl2 N6 O11 Ru
SMILES	[Ru]123([OH2])([n]4ccccc4N4c5ccccc5N(C=14)C)[n]1ccccc1c1cccc([n]21)c1cccc[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
Title of publication	Catalytic Water Oxidation by Single-Site Ruthenium Catalysts
Authors of publication	Javier J. Concepcion; Jonah W. Jurss; Michael R. Norris; Zuofeng Chen; Joseph L. Templeton; Thomas J. Meyer
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1277 - 1279
a	13.874 ± 0.001 Å
b	15.2143 ± 0.0011 Å
c	16.5727 ± 0.0013 Å
α	103.936 ± 0.006°
β	110.074 ± 0.006°
γ	94.635 ± 0.006°
Cell volume	3137.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1244
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179227 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/47.	4314747.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314747.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314747.cif
7890	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314747 via cif-deposit CGI script.	4314747.cif