Crystallography Open Database

Information card for entry 4071798

Preview

Coordinates	4071798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H17.5 Cl2.5 F3 N O3 Ru S2
Calculated formula	C24.5 H17.5 Cl2.5 F3 N O3 Ru S2
SMILES	[Ru]123456(Cl)([S]7c8c(c9[n]1cccc9)cccc8c1c7cccc1)[cH]1[cH]6[cH]5[cH]4[cH]3[cH]21.ClC(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Ruthenium and Rhodium Complexes with Thiolate-Containing Pincer Ligands Produced by C−S Bond Cleavage of Pyridyl-Substituted Dibenzothiophenes
Authors of publication	Shibue, Mayuko; Hirotsu, Masakazu; Nishioka, Takanori; Kinoshita, Isamu
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	17
Pages of publication	4475
a	13.923 ± 0.002 Å
b	14.058 ± 0.003 Å
c	15.425 ± 0.003 Å
α	106.098 ± 0.002°
β	95.814 ± 0.002°
γ	114.678 ± 0.003°
Cell volume	2553 ± 0.8 Å³
Cell temperature	193.1 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 significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.7107 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.	4071798.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071798.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071798.cif
44048	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071794, 4071795, 4071796, 4071797, 4071798, 4071799, 4071800 via cif-deposit CGI script.	4071798.cif