Crystallography Open Database

Information card for entry 4316055

Preview

Coordinates	4316055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H28 Cl2 N8 O4 Ru2
Calculated formula	C50 H28 Cl2 N8 O4 Ru2
SMILES	c1cccc2c3[n]4c(c5c6cccc[n]6[Ru]67([n]8ccccc8c3[n]56)([n]3cccc5cccc(C(=O)O7)c35)Cl)c3[n]([Ru]54([n]12)([n]1cccc2cccc(C(=O)O5)c12)Cl)cccc3.CCCCCC
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	23.9051 ± 0.0008 Å
b	14.1541 ± 0.0005 Å
c	13.3293 ± 0.0006 Å
α	90°
β	115.491 ± 0.005°
γ	90°
Cell volume	4071 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0929
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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.	4316055.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316055.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316055.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' ) &	4316055.cif
9230	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316055 via cif-deposit CGI script.	4316055.cif