Crystallography Open Database

Information card for entry 7027496

Preview

Coordinates	7027496.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[{C6H4CH2NMe2}Pd{OC(Ph)NH}2Pd{C6H4CH2NMe2}]
Formula	C32 H36 N4 O2 Pd2
Calculated formula	C32 H36 N4 O2 Pd2
SMILES	[Pd]12(NC(c3ccccc3)=[O][Pd]3(NC(=[O]1)c1ccccc1)[N](Cc1c3cccc1)(C)C)[N](Cc1c2cccc1)(C)C
Title of publication	Reactivity of hydroxo complexes of palladium(II) towards nitriles: formation of carboxamide and imino ether derivatives of palladium(II)
Authors of publication	Ruiz, José; Cutillas, Natalia; Rodríguez, Venancio; Sampedro, José; López, Gregorio; Chaloner, Penny A.; Hitchcock, Peter B.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	17
Pages of publication	2939
a	15.487 ± 0.002 Å
b	10.811 ± 0.004 Å
c	18.249 ± 0.003 Å
α	90°
β	91.54 ± 0.01°
γ	90°
Cell volume	3054.3 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0699
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for all reflections	0.1034
Weighted residual factors for significantly intense reflections	0.0882
Goodness-of-fit parameter for all reflections	0.999
Goodness-of-fit parameter for significantly intense reflections	1.028
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
179980 (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 7/02/74.	7027496.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.	7027496.cif
95418	2014-01-28	cif/ Adding structures of 7027496, 7027497 via cif-deposit CGI script.	7027496.cif