Crystallography Open Database

Information card for entry 4304001

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Coordinates	4304001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H90 Li2 N4 O4 Zr
Calculated formula	C48 H90 Li2 N4 O4 Zr
Title of publication	Lithium-Alkyl, -Aryl, and -Amido Ligand-Exchange Dynamics of Dianionic Zirconium(IV) Complexes with Chelating Amidophenolate Ligands
Authors of publication	Karen J. Blackmore; Joseph W. Ziller; Alan F. Heyduk
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	265 - 273
a	17.682 ± 0.002 Å
b	17.923 ± 0.002 Å
c	16.4037 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	5198.6 ± 1 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179078 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/40.	4304001.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 {}'	4304001.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304001.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304001.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4304001.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304001.cif