Crystallography Open Database

Information card for entry 7010586

Preview

Coordinates	7010586.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Et4N){Ru[S2C2(CN)2]2(py)2}
Formula	C26 H30 N7 Ru S4
Calculated formula	C26 H30 N7 Ru S4
Title of publication	The chemistry of ruthenium complexes of 1,2-dicyanoethylene dithiolate (mnt2‒). Synthesis and characterization of [RuIV/III(mnt)3]2‒/3‒ and the derivatives trans-[RuIII(mnt)2(PPh3)2]‒, trans-[RuIII(mnt)2(py)2]‒ and trans-[RuIV(mnt)2(Br)2]2‒
Authors of publication	Maiti, Rabindranath; Shang, Maoyu; Lappin, A. Graham
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	2
Pages of publication	244
a	16.268 ± 0.005 Å
b	14.078 ± 0.003 Å
c	15.039 ± 0.003 Å
α	90°
β	116.82 ± 0.02°
γ	90°
Cell volume	3073.7 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for all reflections	0.1029
Weighted residual factors for significantly intense reflections	0.098
Goodness-of-fit parameter for all reflections	1.068
Goodness-of-fit parameter for significantly intense reflections	1.089
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
179809 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/05.	7010586.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.	7010586.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010586.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010586.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010586.cif