Crystallography Open Database

Information card for entry 7028491

Preview

Coordinates	7028491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 Cl O8 Ru S4
Calculated formula	C21 H27 Cl O8 Ru S4
SMILES	[Ru]123([S]4CC[S]1CC[S]2CC4)([S](=O)(C)C)[O]=c1c2c(ccc4cccc(cc1)c24)O3.O.Cl(=O)(=O)(=O)[O-]
Title of publication	Bidirectional non-innocence of the β-diketonato ligand 9-oxidophenalenone (L(-)) in [Ru([9]aneS3)(L)(dmso)](n), [9]aneS3 = 1,4,7-trithiacyclononane.
Authors of publication	Agarwala, Hemlata; Scherer, Thomas Michael; Mobin, Shaikh M.; Kaim, Wolfgang; Lahiri, Goutam Kumar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	10
Pages of publication	3939 - 3948
a	15.5811 ± 0.0002 Å
b	14.2098 ± 0.0002 Å
c	22.6877 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5023.15 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179990 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84.	7028491.cif
105342	2014-03-12	cif/ Adding structures of 7028491 via cif-deposit CGI script.	7028491.cif