Crystallography Open Database

Information card for entry 4075799

Preview

Coordinates	4075799.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(μ~2~-bromo)bis((η^3^-allyl)(trimethylphosphine)palladium) tetra(pentafluorophenyl)borate
Formula	C54 H64 B Br F20 P2 Pd2
Calculated formula	C54 H63 B Br F20 P2 Pd2
SMILES	[CH2]1=[CH]2C[Pd]12([Br][Pd]1(C[CH]=[CH2]1)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Dinuclear [{(π-C3H5)M(PR3)}2(μ-X)]Y Complexes of Nickel and Palladium†
Authors of publication	Alberti, Davide; Goddard, Richard; Pörschke, Klaus-Richard
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	16
Pages of publication	3907
a	14.8137 ± 0.0001 Å
b	22.6355 ± 0.0001 Å
c	17.6457 ± 0.0001 Å
α	90°
β	103.995 ± 0.0003°
γ	90°
Cell volume	5741.24 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0571
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178646 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/57.	4075799.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4075799.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075799.cif
50671	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075799 via cif-deposit CGI script.	4075799.cif