Crystallography Open Database

Information card for entry 4075119

Preview

Coordinates	4075119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H45 F6 O3 P3 S Sn
Calculated formula	C40 H45 F6 O3 P3 S Sn
SMILES	[Sn]12([S]=P(c3c2c(P(=[O]1)(OC(C)C)OC(C)C)cc(c3)C(C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	The First O,C,S-Coordinating Pincer-Type Ligand and Its Application to the Synthesis of a Triorganotin Cation Stabilized by Two Different Donor Atoms†
Authors of publication	Fischer, Jan; Schürmann, Markus; Mehring, Michael; Zachwieja, Uwe; Jurkschat, Klaus
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	11
Pages of publication	2886
a	11.1588 ± 0.0005 Å
b	11.8227 ± 0.0011 Å
c	16.2506 ± 0.0014 Å
α	88.244 ± 0.003°
β	74.999 ± 0.005°
γ	86.297 ± 0.005°
Cell volume	2066.3 ± 0.3 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	0.724
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
178640 (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 4/07/51.	4075119.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 {}'	4075119.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075119.cif
49080	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075116, 4075117, 4075118, 4075119 via cif-deposit CGI script.	4075119.cif