Crystallography Open Database

Information card for entry 7027744

Preview

Coordinates	7027744.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ti17O24(OPri)20
Formula	C60 H140 O44 Ti17
Calculated formula	C60 O44 Ti17
SMILES	[Ti]123[O]45[Ti]678([O]9[Ti]%10%11%12([O]%131[Ti]1%14%15([O]%16[Ti]9([O]6[Ti]65%16([O]5[Ti]9%16([O]%173[Ti]3%18([O]%19[Ti]%20%21%17([O]%17[Ti]4([O]6[Ti]5%17([O]9%21)OC(C)C)(O[Ti]456([O]92[Ti]2([O]%17[Ti]%219([O]3[Ti]%19([O]%204)([O]5%21)OC(C)C)([O]3[Ti]%13([O]%10[Ti]%173([O]%122)OC(C)C)(O%18)([O]%15C(C)C)OC(C)C)OC(C)C)(O7)([O]6C(C)C)OC(C)C)OC(C)C)([O]8C(C)C)OC(C)C)OC(C)C)([O]%16C(C)C)OC(C)C)(O%14)OC(C)C)OC(C)C)([O]%111)OC(C)C)OC(C)C)OC(C)C)OC(C)C
Title of publication	A new polyoxo‒alkoxo titanium cluster of the Keggin family: synthesis and characterization by X-ray diffraction and NMR spectroscopy
Authors of publication	Steunou, Nathalie; Kickelbick, Guido; Boubekeur, Kamal; Sanchez, Clément
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	21
Pages of publication	3653
a	26.321 ± 0.0001 Å
b	17.5855 ± 0.0001 Å
c	26.9526 ± 0.0003 Å
α	90°
β	114.158 ± 0.001°
γ	90°
Cell volume	11382.9 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.2269
Residual factor for significantly intense reflections	0.1467
Weighted residual factors for significantly intense reflections	0.3905
Weighted residual factors for all reflections included in the refinement	0.4422
Goodness-of-fit parameter for all reflections included in the refinement	1.372
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179983 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/77.	7027744.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 {}'	7027744.cif
95696	2014-01-28	cif/ Adding structures of 7027744 via cif-deposit CGI script.	7027744.cif