Crystallography Open Database

Information card for entry 4312202

Preview

Coordinates	4312202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H59 F12 N10 O1.5 P2 Ru2 S4
Calculated formula	C52 H44 F12 N10 O1.5 P2 Ru2 S4
Title of publication	Multiple Pathways for the Oxygenation of a Ruthenium(II) Dithiocarbamate Complex: S-Oxygenation and S-Extrusion
Authors of publication	Szeman Ng; Joseph W. Ziller; Patrick J. Farmer
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8301 - 8309
a	9.5935 ± 0.0004 Å
b	12.9853 ± 0.0006 Å
c	24.3718 ± 0.001 Å
α	89.262 ± 0.001°
β	83.06 ± 0.001°
γ	87.61 ± 0.001°
Cell volume	3011.1 ± 0.2 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4312202.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 {}'	4312202.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312202.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312202.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4312202.cif
3707	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312202 via cif-deposit CGI script.	4312202.cif