Crystallography Open Database

Information card for entry 4117971

Preview

Coordinates	4117971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H63 Er K O6 Si3
Calculated formula	C36 H63 Er K O6 Si3
SMILES	[Er]123456789%10%11%12([cH]%13[cH]1[cH]2[cH]3[c]4%13[Si](C)(C)C)([cH]1[c]8([Si](C)(C)C)[cH]7[cH]6[cH]51)[cH]1[c]%12([Si](C)(C)C)[cH]9[cH]%10[cH]%111.[K]12345[O]6CC[O]4CC[O]5CC[O]1CC[O]2CC[O]3CC6
Title of publication	Expanding Rare-Earth Oxidation State Chemistry to Molecular Complexes of Holmium(II) and Erbium(II)
Authors of publication	Matthew R. MacDonald; Jefferson E. Bates; Megan E. Fieser; Joseph W. Ziller; Filipp Furche; William J. Evans
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8420 - 8423
a	11.2622 ± 0.0006 Å
b	16.9412 ± 0.001 Å
c	22.451 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4283.5 ± 0.4 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0157
Residual factor for significantly intense reflections	0.015
Weighted residual factors for significantly intense reflections	0.0352
Weighted residual factors for all reflections included in the refinement	0.0355
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117971.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 {}'	4117971.cif
75114	2013-03-07	cif/ Adding structures of 4117971 via cif-deposit CGI script.	4117971.cif