Crystallography Open Database

Information card for entry 4317139

Preview

Coordinates	4317139.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(N-(2'-methyl-2'-mercaptopropyl)-N'-(2'-methyl-2'-sulfinatopropyl) -1-thia-4,7-diazacyclononane)(triphenylphosphine)ruthenium(II)
Chemical name	(N-(2'-methyl-2'-mercaptopropyl)-N'-(2'-methyl-2'-sulfinatopropyl) -1-thia-4,7-diazacyclononane)(triphenylphosphine)ruthenium(II)
Formula	C32 H43 N2 O2 P Ru S3
Calculated formula	C32 H43 N2 O2 P Ru S3
SMILES	[Ru]1234([S]5CC[N]3(CC[N]4(CC5)CC(S1)(C)C)CC(S2(=O)=O)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Controlled Sulfur Oxygenation of the Ruthenium Dithiolate (4,7-Bis-(2'-methyl-2'-mercaptopropyl)-1-thia-4,7- -diazacyclononane)RuPPh3 under Limiting O2 Conditions Yields Thiolato/Sulfinato, Sulfenato/Sulfinato, and Bis-Sulfinato Derivatives
Authors of publication	César A. Masitas; Manoj Kumar; Mark S. Mashuta; Pawel M. Kozlowski; Craig A. Grapperhaus
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10875 - 10881
a	11.0203 ± 0.0007 Å
b	17.4414 ± 0.0011 Å
c	16.0538 ± 0.001 Å
α	90°
β	96.485 ± 0.001°
γ	90°
Cell volume	3065.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4317139.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4317139.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317139.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317139.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' ) &	4317139.cif
10651	2011-02-12	../uploads/cif-deposit/cod/cif Adding structures of 4317139 via cif-deposit CGI script.	4317139.cif