Crystallography Open Database

Information card for entry 4069931

Preview

Coordinates	4069931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 F6 N2 P Ru S3
Calculated formula	C26 H25 F6 N2 P Ru S3
SMILES	[Ru]123([S]4CC[S]1CC[S]2CC4)([n]1cccc2c1c1[n]3cccc1cc2)C#Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Ruthenium Acetylide Complexes Supported by Trithiacyclononane and Aromatic Diimine: Structural, Spectroscopic, and Theoretical Studies
Authors of publication	Wong, Chun-Yuen; Lai, Lo-Ming; Pat, Pak-Kei
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	19
Pages of publication	5656
a	10.3818 ± 0.0006 Å
b	11.9624 ± 0.0006 Å
c	13.4312 ± 0.001 Å
α	90.623 ± 0.005°
β	107.784 ± 0.006°
γ	108.461 ± 0.005°
Cell volume	1495.87 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178588 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/99.	4069931.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069931.cif
40515	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069931 via cif-deposit CGI script.	4069931.cif