Crystallography Open Database

Information card for entry 1505792

Preview

Coordinates	1505792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H48 Al2 F30 O5 Zr
Calculated formula	C76 H48 Al2 F30 O5 Zr
SMILES	[Al]([O]([Al](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[Zr]123456789%10([O]=C(OC(C)C)C(CC(=C(O1)OC)C)(C)C)[cH]1[cH]2[c]23[c]4(cccc2)[c]51CC[c]16[cH]7[cH]8[c]29[c]%101cccc2.Cc1ccccc1
Title of publication	Diastereospecific Ion-Pairing Polymerization of Functionalized Alkenes by Metallocene/Lewis Acid Hybrid Catalysts
Authors of publication	Ning, Yalan; Chen, Eugene Y.-X.
Journal of publication	Macromolecules
Year of publication	2006
Journal volume	39
Journal issue	21
Pages of publication	7204
a	10.353 ± 0.0006 Å
b	16.3085 ± 0.001 Å
c	21.7857 ± 0.0013 Å
α	83.888 ± 0.001°
β	80.796 ± 0.001°
γ	76.109 ± 0.001°
Cell volume	3515.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1276
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	0.867
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505792.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 {}'	1505792.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505792.cif
47741	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505792 via cif-deposit CGI script.	1505792.cif