Crystallography Open Database

Information card for entry 7028472

Preview

Coordinates	7028472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H78 Ce Li O6 Si4
Calculated formula	C40 H78 Ce Li O6 Si4
SMILES	[Ce]123456789%10%11%12%13%14([C]%15([Si](C)(C)C)=[CH]1[CH]2=[C]%11([Si](C)(C)C)[CH]3=[CH]%12[CH]4=[CH]5%15)[CH]1=[C]%13([Si](C)(C)C)[CH]%10=[CH]9[CH]%14=[CH]8[C]7([Si](C)(C)C)=[CH]61.[Li]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
Title of publication	Structural and magnetic conformation of a cerocene [Ce(COT'')2](-) exhibiting a uniconfigurational f(1) ground state and slow-magnetic relaxation.
Authors of publication	Le Roy, Jennifer J.; Korobkov, Ilia; Kim, Jee Eon; Schelter, Eric J.; Murugesu, Muralee
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	7
Pages of publication	2737 - 2740
a	11.744 ± 0.004 Å
b	12.376 ± 0.004 Å
c	18.533 ± 0.006 Å
α	99.15 ± 0.007°
β	102.147 ± 0.007°
γ	98.922 ± 0.006°
Cell volume	2549.7 ± 1.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.053
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0819
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
179990 (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 7/02/84.	7028472.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 {}'	7028472.cif
105330	2014-03-12	cif/ Adding structures of 7028472 via cif-deposit CGI script.	7028472.cif