Crystallography Open Database

Information card for entry 2105311

Preview

Coordinates	2105311.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(thenoyltrifluoroacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) hexafluorophosphate
Formula	C16 H16 F9 O2 P Pd S
Calculated formula	C16 H16 F9 O2 P Pd S
SMILES	[CH]12=[CH]3CC[CH]4=[CH](CC1)[Pd]1234[O]=C(C=C(c2cccs2)O1)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters
Authors of publication	Hill, Tania N.; Roodt, Andreas; Steyl, Gideon
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	1
Pages of publication	36 - 42
a	9.9691 ± 0.0002 Å
b	17.0294 ± 0.0003 Å
c	13.6427 ± 0.0003 Å
α	90°
β	124.439 ± 0.001°
γ	90°
Cell volume	1910.15 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.033
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105311.cif
75301	2013-03-09	cif/ Adding structures of 2105309, 2105310, 2105311, 2105312, 2105313 via cif-deposit CGI script.	2105311.cif