Crystallography Open Database

Information card for entry 7028012

Preview

Coordinates	7028012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 Cl N3 Pd S
Calculated formula	C19 H14 Cl N3 Pd S
SMILES	[Pd]12([N](N=C(S1)c1ccccc1)=C(c1[n]2cccc1)c1ccccc1)Cl
Title of publication	Chemoselective homogeneous hydrogenation of phenylacetylene using thiosemicarbazone and thiobenzoylhydrazone palladium(II) complexes as catalysts
Authors of publication	Pelagatti, Paolo; Venturini, Andrea; Leporati, Andrea; Carcelli, Mauro; Costa, Mirco; Bacchi, Alessia; Pelizzi, Giancarlo; Pelizzi, Corrado
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	16
Pages of publication	2715
a	12.235 ± 0.003 Å
b	9.413 ± 0.002 Å
c	15.67 ± 0.004 Å
α	90°
β	101.2 ± 0.01°
γ	90°
Cell volume	1770.3 ± 0.7 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2002
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for all reflections	0.2534
Weighted residual factors for significantly intense reflections	0.1648
Goodness-of-fit parameter for all reflections	1.012
Goodness-of-fit parameter for significantly intense reflections	1.125
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179986 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/80.	7028012.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.	7028012.cif
97540	2014-01-29	cif/ Adding structures of 7028011, 7028012 via cif-deposit CGI script.	7028012.cif