Crystallography Open Database

Information card for entry 7009686

Preview

Coordinates	7009686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.5 H65 Cl5 O20 Zr3
Calculated formula	C50.5 H65 Cl5 O20 Zr3
Title of publication	Syntheses and characterization of mixed acetylacetonate‒catecholate complexes of zirconium, [Zr3(acac)4(cat)4(MeOH)2], [Zr(acac)2(DBcat)]2 (H2DBcat = 3,5-di-tert-butylcatechol) and [Zr4(μ4-O)(acac)4(DBcat)3(OMe)4(MeOH)]
Authors of publication	Chi, Yun; Lan, Jing-Wen; Ching, Wei-Li; Peng, Shie-Ming; Lee, Gene-Hsiang
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	17
Pages of publication	2923
a	13.9458 ± 0.0002 Å
b	14.1348 ± 0.0003 Å
c	17.199 ± 0.0003 Å
α	87.015 ± 0.001°
β	87.615 ± 0.001°
γ	67.292 ± 0.001°
Cell volume	3122.39 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0682
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for all reflections	0.1299
Weighted residual factors for significantly intense reflections	0.1147
Goodness-of-fit parameter for all reflections	1.044
Goodness-of-fit parameter for significantly intense reflections	1.077
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7009686.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7009686.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 {}'	7009686.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009686.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009686.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.	7009686.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009686.cif