Crystallography Open Database

Information card for entry 4316056

Preview

Coordinates	4316056.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H57 Cl4 N17 O11 Ru4
Calculated formula	C74 H57 Cl4 N17 O11 Ru4
SMILES	[Ru]123(Cl)(OC(=O)c4[n]3cccc4)[n]3ccccc3c3[n]1c(c1[n]4[Ru]5(Cl)(OC(=O)c6[n]5cccc6)([n]5ccccc5c34)[n]3ccccc13)c1[n]2cccc1.CC#N.O.O
Title of publication	Carboxylate Tolerance of the Redox-Active Platform [Ru(μ-tppz)Ru]n, where tppz = 2,3,5,6-Tetrakis(2-pyridyl)pyrazine, in the Electron-Transfer Series [(L)ClRu(μ-tppz)RuCl(L)]n,n= 2+, +, 0, -, 2-, with 2-Picolinato, Quinaldato, and 8-Quinolinecarboxylato Ligands (L-)
Authors of publication	Tanaya Kundu; Biprajit Sarkar; Tapan Kumar Mondal; Jan Fiedler; Shaikh M. Mobin; Wolfgang Kaim; Goutam Kumar Lahiri
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6565 - 6574
a	15.412 ± 0.0002 Å
b	21.4214 ± 0.0003 Å
c	22.6136 ± 0.0003 Å
α	90°
β	104.508 ± 0.001°
γ	90°
Cell volume	7227.74 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0583
Goodness-of-fit parameter for all reflections included in the refinement	0.781
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
179240 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/60.	4316056.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316056.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316056.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316056.cif
9231	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316056 via cif-deposit CGI script.	4316056.cif