Crystallography Open Database

Information card for entry 7050047

Preview

Coordinates	7050047.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C38 H34 N4 O4 Zn
Calculated formula	C38 H34 N4 O4 Zn
SMILES	[Zn]12(N3[C@H](COC3=CC3=[N]1[C@H](CO3)c1ccccc1)c1ccccc1)N1[C@@H](COC1=CC1=[N]2[C@@H](CO1)c1ccccc1)c1ccccc1
Title of publication	The selective formation of neutral, heteroleptic zinc(ii) complexes via self-discrimination of chiral bisoxazoline racemates and pseudoracemates
Authors of publication	Takacs, James M.; Hrvatin, Paul M.; Atkins, Jeffery M.; Reddy, D. Sahadeva; Clark, Joanna L.
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	2
Pages of publication	263
a	17.205 ± 0.003 Å
b	10.733 ± 0.002 Å
c	18.407 ± 0.004 Å
α	90°
β	105.98 ± 0.03°
γ	90°
Cell volume	3267.7 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7050047.cif
180054	2016-03-25	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/00.	7050047.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.	7050047.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7050047.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050047.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050047.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7050047.cif
1648	2010-10-21	cif/7/, cif/1/ Redepositing files from the 2005-RSC processing that were unambiguously identified by the cod_numbers program. Two files in COD were found truncated, and one has coordinates published in a journal that differ slightly from the COD entry; also the journal name is different -- most probably, the structure was update during publication. I assume however that the currently deposited structures are better description of the publisted research results, and thus overwrite the differing files. The command was: ( set -x; pwd; for i in */outputs/numbers.lst; \ do ( cd $(dirname $(dirname $i)); \ awk '{if($(NF-1)==1)print $NF,$(NF-2)}' outputs/numbers.lst \ \| while read -a line; \ do \ L=$(echo ${line[1]} \ \| awk '{print substr($0,0,1)}'); \ NEW=${line[0]}; \ OLD=~/struct/cod/cif/$L/${line[1]}.cif; \ cif_filter --renumber --start-data ${line[1]} \ $NEW --add-cif-header $OLD > $OLD; \ done ) \ done ) \ 2>&1 \| tee ~/struct/cod/cif/redeposit-2005-RSC.log File 7/7150115.cif was in addition corrected manually (some s.d. values table were specified in an incorrect format).	7050047.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7050047.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7050047.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7050047.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050047.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7050047.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7050047.cif