Crystallography Open Database

Information card for entry 4113152

Preview

Coordinates	4113152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H86 N2 Si4 U2
Calculated formula	C44 H86 N2 Si4 U2
SMILES	[U]123456789(N([Si](C)(C)C)[Si](C)(C)C)([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[cH]12[cH]35[cH]46[U]56%10%11%12%1313(N([Si](C)(C)C)[Si](C)(C)C)([c]1([c]5([c]6([c]%10([c]%111C)C)C)C)C)[cH]74[cH]8%12[cH]92%13.CCCCCC
Title of publication	Structure, Reactivity, and Density Functional Theory Analysis of the Six-Electron Reductant, [(C5Me5)2U]2(μ-η6:η6-C6H6), Synthesized via a New Mode of (C5Me5)3M Reactivity
Authors of publication	William J. Evans; Stosh A. Kozimor; Joseph W. Ziller; Nikolas Kaltsoyannis
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14533 - 14547
a	8.603 ± 0.0016 Å
b	11.624 ± 0.002 Å
c	13.269 ± 0.003 Å
α	107.46 ± 0.003°
β	99.515 ± 0.003°
γ	90.328 ± 0.003°
Cell volume	1246.2 ± 0.4 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	0.0186
Residual factor for significantly intense reflections	0.0168
Weighted residual factors for significantly intense reflections	0.0432
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
178902 (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 4/11/31.	4113152.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 {}'	4113152.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113152.cif
65573	2012-09-05	cif/ Adding structures of 4113152 via cif-deposit CGI script.	4113152.cif