Crystallography Open Database

Information card for entry 4314762

Preview

Coordinates	4314762.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(NEt4)1.5(Na)0.5[(hybeb)Ru(NO)(OEt)].EtOH
Formula	C72 H105 N9 Na O14 Ru2
Calculated formula	C72 H105 N9 Na O14 Ru2
SMILES	c12ccccc1C(N1c3c(N4C(c5c([O]6[Na]7([O]2[Ru]146(N=O)OCC)([OH]CC)([OH]CC)[O]1c2ccccc2C(N2c4ccccc4N4C(=O)c6c([O]7[Ru]124(N=O)[O]CC)cccc6)=O)cccc5)=O)cccc3)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	Ruthenium Nitrosyls Derived from Tetradentate Ligands Containing Carboxamido-N and Phenolato-O Donors: Syntheses, Structures, Photolability, and Time Dependent Density Functional Theory Studies
Authors of publication	Nicole L. Fry; Michael J. Rose; David L. Rogow; Crystal Nyitray; Manpreet Kaur; Pradip K. Mascharak
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1487 - 1495
a	11.827 ± 0.002 Å
b	18.817 ± 0.004 Å
c	33.222 ± 0.007 Å
α	90°
β	96.74 ± 0.03°
γ	90°
Cell volume	7342 ± 3 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	0.0626
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4314762.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314762.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314762.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' ) &	4314762.cif
7905	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314762 via cif-deposit CGI script.	4314762.cif