Crystallography Open Database

Information card for entry 7009110

Preview

Coordinates	7009110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Cl Fe N3 O2
Calculated formula	C20 H21 Cl Fe N3 O2
Title of publication	Structure, magnetic properties and epoxidation activity of iron(III) salicylaldimine complexes
Authors of publication	Shyu, Huey-Lih; Wei, Ho-Hsiang; Lee, Gene-Hsaing; Wang, Yu
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	6
Pages of publication	915
a	14.701 ± 0.004 Å
b	13.552 ± 0.004 Å
c	19.941 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3972.8 ± 1.7 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.16
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections	0.062
Weighted residual factors for significantly intense reflections	0.049
Goodness-of-fit parameter for significantly intense reflections	1.48
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
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.	7009110.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.	7009110.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	7009110.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009110.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009110.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.	7009110.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009110.cif