Crystallography Open Database

Information card for entry 4334250

Preview

Coordinates	4334250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 Ce N
Calculated formula	C28 H42 Ce N
SMILES	[Ce]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	11.3214 ± 0.0005 Å
b	13.9701 ± 0.0006 Å
c	16.8593 ± 0.0008 Å
α	90°
β	105.812 ± 0.0005°
γ	90°
Cell volume	2565.6 ± 0.2 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 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	0.0229
Residual factor for significantly intense reflections	0.0185
Weighted residual factors for significantly intense reflections	0.0461
Weighted residual factors for all reflections included in the refinement	0.0483
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4334250.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 {}'	4334250.cif
100067	2014-02-04	cif/ Adding structures of 4334250 via cif-deposit CGI script.	4334250.cif