Crystallography Open Database

Information card for entry 4309431

Preview

Coordinates	4309431.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C30 H25 Cl3 N8 O14 Ru
Calculated formula	C30 H25 Cl3 N8 O14 Ru
SMILES	[Ru]123([n]4ccccc4C(=O)c4[n]1cccc4)([n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1)N=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.CC#N.N#CC
Title of publication	Complex Series [Ru(tpy)(dpk)(X)]n+ (tpy = 2,2':6',2''-Terpyridine; dpk = 2,2'-Dipyridyl Ketone; X = Cl-, CH3CN, NO2-, NO+, NO., NO-): Substitution and Electron Transfer, Structure, and Spectroscopy
Authors of publication	Sounak Sarkar; Biprajit Sarkar; Nripen Chanda; Sanjib Kar; Shaikh M. Mobin; Jan Fiedler; Wolfgang Kaim; Goutam Kumar Lahiri
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6092 - 6099
a	12.944 ± 0.008 Å
b	17.396 ± 0.003 Å
c	16.514 ± 0.001 Å
α	90°
β	97 ± 0.04°
γ	90°
Cell volume	3691 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2908
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.2114
Goodness-of-fit parameter for all reflections included in the refinement	0.909
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4309431.cif
179132	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 4/30/94.	4309431.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.	4309431.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309431.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309431.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.	4309431.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309431.cif