Crystallography Open Database

Information card for entry 4305294

Preview

Coordinates	4305294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Au N6 O2 Ru
Calculated formula	C26 H20 Au N6 O2 Ru
SMILES	[Ru]123(Oc4ccccc4C=[N]2c2ccccc2[N]3=Cc2ccccc2O1)([N]#CC)[N]#CC.[Au](C#N)C#N
Title of publication	General Synthesis of (Salen)ruthenium(III) Complexes via N...N Coupling of (Salen)ruthenium(VI) Nitrides
Authors of publication	Wai-Lun Man; Hoi-Ki Kwong; William W. Y. Lam; Jing Xiang; Tsz-Wing Wong; Wing-Hong Lam; Wing-Tak Wong; Shie-Ming Peng; Tai-Chu Lau
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	5936 - 5944
a	13.2193 ± 0.0004 Å
b	17.3094 ± 0.0005 Å
c	21.5531 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4931.7 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1349
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for all reflections	0.1228
Weighted residual factors for significantly intense reflections	0.1103
Goodness-of-fit parameter for all reflections	1.242
Goodness-of-fit parameter for significantly intense reflections	1.313
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
179090 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/52.	4305294.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.	4305294.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4305294.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305294.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305294.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.	4305294.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305294.cif