Crystallography Open Database

Information card for entry 4111196

Preview

Coordinates	4111196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H80 Pr2
Calculated formula	C51 H80 Pr2
SMILES	[Pr]123456789%10([c]%11([c]1([c]2([c]3([c]4%11C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)[C]12([Pr]345678%11%12([c]%13([c]3([c]4([c]5([c]6%13C)C)C)C)C)([c]3([c]%12([c]%11([c]8([c]73C)C)C)C)C)(C1)[CH2]%102)C9.C1(CCCCC1)C
Title of publication	Planar Trimethylenemethane Dianion Chemistry of Lanthanide Metallocenes: Synthesis, Structure, Density Functional Theory Analysis, and Reactivity of [(C5Me5)2Ln]2[μ-η3:η3-C(CH2)3] Complexes
Authors of publication	William J. Evans; Timothy M. Champagne; Joseph W. Ziller; Nikolas Kaltsoyannis
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16178 - 16189
a	16.585 ± 0.003 Å
b	16.933 ± 0.003 Å
c	17.79 ± 0.003 Å
α	100.103 ± 0.003°
β	103.126 ± 0.003°
γ	92.613 ± 0.003°
Cell volume	4771 ± 1.5 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178882 (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 4/11/11.	4111196.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 {}'	4111196.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111196.cif
60721	2012-06-18	cif/ Adding structures of 4111196 via cif-deposit CGI script.	4111196.cif