Crystallography Open Database

Information card for entry 4323855

Preview

Coordinates	4323855.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(C5Me5)Ru(NO)(bipy)][OTf]2
Chemical name	[(C5Me5)Ru(NO)(bipy)][OTf]2
Formula	C22 H23 F6 N3 O7 Ru S2
Calculated formula	C22 H23 F6 N3 O7 Ru S2
SMILES	[Ru]12345(N=O)([n]6c(cccc6)c6[n]1cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Synthesis and Structure of the Ruthenium(II) Complexes [(η-C5Me5)Ru(NO)(bipy)]2+ and [(η-C5Me5)Ru(NO)(dppz)]2+. DNA Cleavage by an Organometallic dppz Complex (bipy = 2,2'-Bipyridine; dppz = Dipyrido[3,2-a:2',3'-c]phenazine)
Authors of publication	Thomas K. Schoch; John L. Hubbard; Christopher R. Zoch; Geun-Bae Yi; Morten Sørlie
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	4383 - 4390
a	11.553 ± 0.004 Å
b	16.517 ± 0.005 Å
c	14.719 ± 0.004 Å
α	90°
β	94.01 ± 0.02°
γ	90°
Cell volume	2801.8 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1684
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for all reflections	0.1452
Weighted residual factors for significantly intense reflections	0.1094
Goodness-of-fit parameter for all reflections	1.043
Goodness-of-fit parameter for significantly intense reflections	1.141
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
179341 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/38.	4323855.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.	4323855.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323855.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323855.cif
24105	2011-08-13	../uploads/cif-deposit/cod/cif Adding structures of 4323855 via cif-deposit CGI script.	4323855.cif