Crystallography Open Database

Information card for entry 1518168

Preview

Coordinates	1518168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H103 K O8 Si6 Th
Calculated formula	C53 H103 K O8 Si6 Th
SMILES	[Th]123456789%10%11%12([c]%13([Si](C)(C)C)[cH]1[c]6([Si](C)(C)C)[cH]7[cH]%10%13)([c]1([Si](C)(C)C)[cH]2[c]8([Si](C)(C)C)[cH]9[cH]31)[cH]1[c]%11([Si](C)(C)C)[cH]%12[cH]5[c]41[Si](C)(C)C.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
Title of publication	Synthesis, structure, and reactivity of crystalline molecular complexes of the {[C5H3(SiMe3)2]3Th}1−anion containing thorium in the formal +2 oxidation state
Authors of publication	Langeslay, Ryan R.; Fieser, Megan E.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	517
a	17.1884 ± 0.0016 Å
b	18.0161 ± 0.0016 Å
c	22.654 ± 0.002 Å
α	90°
β	99.6558 ± 0.0011°
γ	90°
Cell volume	6915.8 ± 1.1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
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.	1518168.cif
130978	2015-02-04	cif/ Updating files of 1518167, 1518168, 1518169, 1518170 Original log message: Adding full bibliography for 1518167--1518170.cif.	1518168.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 {}'	1518168.cif
126188	2014-11-04	cif/ Adding structures of 1518167, 1518168, 1518169, 1518170 via cif-deposit CGI script.	1518168.cif