Crystallography Open Database

Information card for entry 4314217

Preview

Coordinates	4314217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 Cl6 N2 O2 Ru S2
Calculated formula	C36 H38 Cl6 N2 O2 Ru S2
SMILES	[Ru]123([S](c4c(C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2ccccc2[S]1(c1ccc(C)cc1)=O)cccc4)(c1ccc(C)cc1)=O)(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Ruthenium Complexes with Chiral Tetradentate Imino-Sulfoxide Ligands
Authors of publication	Chui-Ying Lai; Wing-Leung Mak; Eddie Y. Y. Chan; Yiu-Keung Sau; Qian-Feng Zhang; Samuel M. F. Lo; Ian D. Williams; Wa-Hung Leung
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5863 - 5870
a	9.58 ± 0.0019 Å
b	10.25 ± 0.002 Å
c	11.57 ± 0.002 Å
α	68.34 ± 0.03°
β	71.42 ± 0.03°
γ	66.57 ± 0.03°
Cell volume	949 ± 0.4 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
179214 (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 4/31/42.	4314217.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314217.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314217.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314217.cif
7289	2011-01-14	../uploads/cif-deposit/cod/cif Adding structures of 4314217 via cif-deposit CGI script.	4314217.cif