Crystallography Open Database

Information card for entry 4314832

Preview

Coordinates	4314832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 N2 U
Calculated formula	C28 H42 N2 U
SMILES	[U]123456789%10%11%12%13([N](=C(N1C(C)C)C)C(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)([cH]1[cH]6[cH]7[cH]8[cH]91)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131
Title of publication	Reaction Chemistry of the U3+ Metallocene Amidinate (C5Me5)2[iPrNC(Me)NiPr]U Including the Isolation of a Uranium Complex of a Monodentate Acetate
Authors of publication	William J. Evans; Justin R. Walensky; Joseph W. Ziller
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1743 - 1749
a	8.2845 ± 0.0004 Å
b	11.1001 ± 0.0006 Å
c	14.231 ± 0.0007 Å
α	81.993 ± 0.0005°
β	76.1897 ± 0.0005°
γ	81.9746 ± 0.0006°
Cell volume	1250.72 ± 0.11 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0171
Residual factor for significantly intense reflections	0.0166
Weighted residual factors for significantly intense reflections	0.0425
Weighted residual factors for all reflections included in the refinement	0.0427
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
179228 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/48.	4314832.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 {}'	4314832.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314832.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314832.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314832.cif
7975	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314832 via cif-deposit CGI script.	4314832.cif