Crystallography Open Database

Information card for entry 4300109

Preview

Coordinates	4300109.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C12 H11 Cl3 N3 Ru
Calculated formula	C12 H11 Cl3 N3 Ru
SMILES	[Ru]1(Cl)(Cl)(Cl)([n]2ccccc2c2cccc[n]12)[N]#CC
Title of publication	Novel Synthetic Routes to Several New, Differentially Substituted Ruthenium Tris(4,4'-disubstituted-2,2-bipyridine) Complexes
Authors of publication	Dusan Hesek; Yoshihisa Inoue; Simon R. L. Everitt; Hitoshi Ishida; Mieko Kunieda; Michael G. B. Drew
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	308 - 316
a	8.093 ± 0.001 Å
b	12.975 ± 0.001 Å
c	6.914 ± 0.001 Å
α	87.64 ± 0.01°
β	88.38 ± 0.01°
γ	86.39 ± 0.01°
Cell volume	723.72 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4300109.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4300109.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.	4300109.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300109.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300109.cif
19557	2011-05-18	cif/4 More CIFs and SQL data updated from Inorg. Chem. 2000 downloaded files	4300109.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300109.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300109.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300109.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300109.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300109.cif