Crystallography Open Database

Information card for entry 4334253

Preview

Coordinates	4334253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 N Sm
Calculated formula	C28 H42 N Sm
SMILES	[Sm]12345678(n9c(c(c(c9C)C)C)C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
Title of publication	Density Functional Theory and X-ray Analysis of the Structural Variability in η5,η5,η1-Tris(ring) Rare Earth/Actinide Tetramethylpyrrolyl Complexes, (C5Me5)2M(NC4Me4)
Authors of publication	Christopher L. Webster; Jefferson E. Bates; Ming Fang; Joseph W. Ziller; Filipp Furche; William J. Evans
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	3565 - 3572
a	16.83 ± 0.002 Å
b	13.8251 ± 0.0019 Å
c	22.983 ± 0.003 Å
α	90°
β	105.075 ± 0.0016°
γ	90°
Cell volume	5163.6 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0459
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
179445 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/42.	4334253.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 {}'	4334253.cif
100070	2014-02-04	cif/ Adding structures of 4334253 via cif-deposit CGI script.	4334253.cif