Crystallography Open Database

Information card for entry 7009093

Preview

Coordinates	7009093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H41 B F15 N O2 Zr
Calculated formula	C48 H41 B F15 N O2 Zr
SMILES	[Zr]123456789%10([c]%11(C(C)(C)[c]%125[cH]6[cH]7[cH]8[cH]9%12)[cH]1[cH]2[cH]3[cH]4%11)([n]1ccccc1)C[CH]%10=CC[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C1CCCO1.C1CCOC1
Title of publication	Studies on ansa-zirconocene‒butadiene derivatives
Authors of publication	Green, Jennifer C.; Green, Malcolm L. H.; Taylor, Grant C.; Saunders, John
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	3
Pages of publication	317
a	11.724 ± 0.002 Å
b	17.331 ± 0.006 Å
c	22.963 ± 0.009 Å
α	90°
β	91.884 ± 0.002°
γ	90°
Cell volume	4663 ± 3 Å³
Cell temperature	0 K
Ambient diffraction temperature	0 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.0719
Goodness-of-fit parameter for significantly intense reflections	1.6037
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7009093.cif
189825	2017-01-04	cif/7/00/ (antanas@echidna.ibt.lt) Changing the capitalization of '_atom_site_label' data item values and the values of related data items (e. g. _atom_site_aniso_label), updating the _chemical_formula_sum data item value in entries 7009090, 7009093.	7009093.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7009093.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.	7009093.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7009093.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009093.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009093.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.	7009093.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009093.cif