Crystallography Open Database

Information card for entry 1515587

Preview

Coordinates	1515587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H63 N3 O3 Si Ti
Calculated formula	C40 H63 N3 O3 Si Ti
SMILES	[Ti](OC(=O)O[Si](C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)N(c1cc(cc(c1)C)C)C(C)(C)C
Title of publication	Binding, release, and functionalization of CO2 at a nucleophilic oxo anion complex of titanium
Authors of publication	Silvia, Jared S.; Cummins, Christopher C.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	1474
a	19.9166 ± 0.0018 Å
b	19.1716 ± 0.0018 Å
c	21.779 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8315.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1515587.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 {}'	1515587.cif
111874	2014-04-28	cif/ Adding structures of 1515586, 1515587 via cif-deposit CGI script.	1515587.cif