Crystallography Open Database

Information card for entry 7003851

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Coordinates	7003851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H50 F24 N12 P4 Ru2
Calculated formula	C62 H50 F24 N12 P4 Ru2
SMILES	c1cccc2c3cccc[n]3[Ru]34([n]12)([n]1ccccc1c1cccc[n]31)[n]1ccccc1c1cccc(CCc2cccc3c5cccc[n]5[Ru]56([n]23)([n]2ccccc2c2cccc[n]52)[n]2ccccc2c2cccc[n]62)[n]41.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Physical, photophysical and structural properties of ruthenium(ii) complexes containing a tetradentate bipyridine ligand
Authors of publication	Kirgan, R. A.; Witek, P. A.; Moore, C.; Rillema, D. P.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	24
Pages of publication	3189 - 3198
a	17.6413 ± 0.0011 Å
b	18.0183 ± 0.0011 Å
c	22.1426 ± 0.0012 Å
α	91.954 ± 0.004°
β	107.32 ± 0.004°
γ	102.527 ± 0.004°
Cell volume	6522.4 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	293 ± 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 all reflections	0.1902
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179742 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/38.	7003851.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7003851.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003851.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003851.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' ) &	7003851.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7003851.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003851.cif