Crystallography Open Database

Information card for entry 4075596

Preview

Coordinates	4075596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113.5 H95 O3 P3 Pt3 Si3
Calculated formula	C113.5 H91 O3 P3 Pt3 Si3
SMILES	[Pt]123([Pt]4([Pt]1([P](c1ccccc1)(c1ccccc1)c1ccccc1)([Si]14c4cc(ccc4Oc4ccc(cc14)C)C)[Si]13c3cc(ccc3Oc3ccc(cc13)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[Si]12c2cc(ccc2Oc2ccc(cc12)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Si−H Bond Activation by (Ph3P)2Pt(η2-C2H4) in Dihydrosilicon Tricycles that Also Contain O and N Heteroatoms
Authors of publication	Braddock-Wilking, Janet; Corey, Joyce Y.; French, Lisa M.; Choi, Eunwoo; Speedie, Victoria J.; Rutherford, Michael F.; Yao, Shu; Xu, Huan; Rath, Nigam P.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	16
Pages of publication	3974
a	14.0065 ± 0.0003 Å
b	14.0128 ± 0.0003 Å
c	26.8447 ± 0.0006 Å
α	85.955 ± 0.001°
β	78.652 ± 0.001°
γ	66.771 ± 0.001°
Cell volume	4746.9 ± 0.18 Å³
Cell temperature	165 ± 2 K
Ambient diffraction temperature	165 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1735
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4075596.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 {}'	4075596.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075596.cif
49338	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075596 via cif-deposit CGI script.	4075596.cif