Crystallography Open Database

Information card for entry 4340272

Preview

Coordinates	4340272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H82 O4 S2 Sm2
Calculated formula	C66 H82 O4 S2 Sm2
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Sm]167892345([O]=C(Sc2ccccc2)O[Sm]2345%10%11%12%13([c]%14([c]2([c]3([c]4([c]5%14C)C)C)C)C)([O]=C(O9)Sc2ccccc2)[c]2([c]%13([c]%12([c]%11([c]%102C)C)C)C)C)[c]2([c]8([c]7([c]6([c]12C)C)C)C)C)C)C)C)C.c1ccccc1.c1ccccc1
Title of publication	Synthesis of (O2CEPh)1- ligands (E = S, Se) by CO2 insertion into lanthanide chalcogen bonds and their utility in forming crystallographically characterizable organoaluminum complexes [Me2Al(mu-O2CEPh)]2.
Authors of publication	Evans, William J.; Miller, Kevin A.; Ziller, Joseph W.
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	424 - 429
a	10.0448 ± 0.0008 Å
b	11.3453 ± 0.0009 Å
c	14.8839 ± 0.0012 Å
α	71.095 ± 0.001°
β	73.951 ± 0.001°
γ	69.185 ± 0.001°
Cell volume	1474.8 ± 0.2 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.0451
Weighted residual factors for all reflections included in the refinement	0.0467
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179505 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/02.	4340272.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 {}'	4340272.cif
118710	2014-06-30	cif/ Adding structures of 4340272 via cif-deposit CGI script.	4340272.cif