Crystallography Open Database

Information card for entry 4116671

Preview

Coordinates	4116671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H70 Cl16 Na3 O19 Ru2
Calculated formula	C56 H64 Cl16 Na3 O19 Ru2
SMILES	[Ru]12([Ru]34(Oc5c(O3)c(Cl)c(Cl)c(Cl)c5Cl)Oc3c(O4)c(Cl)c(Cl)c(Cl)c3Cl)(Oc3c(O1)c(Cl)c(Cl)c(Cl)c3Cl)([O]1CCCC1)Oc1c(O2)c(Cl)c(Cl)c(Cl)c1Cl.[Na+].[Na+].[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1.O.O.O
Title of publication	Novel Ligand-Unsupported Diruthenium Compounds, [Ru2(Cl4Cat)4]n- (Cl4Cat = Tetrachlorocatecholate; n=2 and 3)
Authors of publication	Mitsuru Kondo; Mayumi Hamatani; Susumu Kitagawa; Cortlandt G. Pierpont; Kei Unoura
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	455 - 456
a	20.428 ± 0.007 Å
b	21.657 ± 0.006 Å
c	9.443 ± 0.001 Å
α	93.5 ± 0.02°
β	101.26 ± 0.02°
γ	108.38 ± 0.02°
Cell volume	3854.3 ± 1.9 Å³
Cell temperature	298 K
Ambient diffraction temperature	288.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.067
Goodness-of-fit parameter for significantly intense reflections	2.047
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4116671.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116671.cif
72821	2013-01-31	cif/ Adding structures of 4116671 via cif-deposit CGI script.	4116671.cif