Crystallography Open Database

Information card for entry 7009687

Preview

Coordinates	7009687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H68 O12 Zr2
Calculated formula	C48 H68 O12 Zr2
SMILES	O1[Zr]234([O]=C(C=C1C)C)(Oc1c(cc(cc1[O]2[Zr]125(Oc6c(cc(cc6[O]31)C(C)(C)C)C(C)(C)C)(OC(=CC(=[O]2)C)C)[O]=C(C)C=C(O5)C)C(C)(C)C)C(C)(C)C)[O]=C(C)C=C(O4)C
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	9.439 ± 0.002 Å
b	11.641 ± 0.003 Å
c	13.567 ± 0.004 Å
α	113.63 ± 0.03°
β	94.22 ± 0.03°
γ	101.89 ± 0.03°
Cell volume	1316 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0395
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for all reflections	0.0925
Weighted residual factors for significantly intense reflections	0.0891
Goodness-of-fit parameter for all reflections	1.057
Goodness-of-fit parameter for significantly intense reflections	1.095
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
179800 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/96.	7009687.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.	7009687.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 {}'	7009687.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009687.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009687.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.	7009687.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009687.cif