Crystallography Open Database

Information card for entry 4116663

Preview

Coordinates	4116663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H78 B2 Cl2 F8 O2 P4 Pd3
Calculated formula	C79 H60 B2 Cl2 F8 P4 Pd3
SMILES	C(C)(C)O.[B](F)(F)(F)[F-].[P](c1ccccc1)(c1ccccc1)(c1ccccc1)[Pd]123[P]4(c5ccccc5)([Pd]567891[P](c1ccccc1)(c1ccccc1)([c]16[cH]8[cH]2[cH]3cc1)[Pd]19([P](c2ccccc2)(c2ccccc2)c2ccccc2)[cH]2[cH]7[c]45cc[cH]12)c1ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-]
Title of publication	[Pd3(PPh3)4]2+, a New Palladium Triphenylphosphine Complex
Authors of publication	S. Kannan; Alan J. James; Paul R. Sharp
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	215 - 216
a	23.1169 ± 0.0013 Å
b	15.0359 ± 0.0008 Å
c	21.0036 ± 0.0012 Å
α	90°
β	108.785 ± 0.001°
γ	90°
Cell volume	6911.6 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0654
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.1411
Weighted residual factors for significantly intense reflections	0.1307
Goodness-of-fit parameter for all reflections	1.072
Goodness-of-fit parameter for significantly intense reflections	1.121
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
178937 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/66.	4116663.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.	4116663.cif
72805	2013-01-30	cif/ Adding structures of 4116663 via cif-deposit CGI script.	4116663.cif