Crystallography Open Database

Information card for entry 7103725

Preview

Coordinates	7103725.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Poly-(dipicolylglycyl-S-phenylalanine-zinc(ii) trifluormethanesulfonate)
Chemical name	Poly-(dipicolylglycyl-S-phenylalanine- zinc(II) trifluormethanesulfonate)
Formula	C24 H28.67 F3 N4 O8.83 S Zn
Calculated formula	C24 H23 F3 N4 O8.83333 S Zn
Title of publication	Dipicolylglycyl-phenylalanine zinc(II): a metallopeptide with a built-in conformational switch and its homochiral helical coordination polymer
Authors of publication	Niklas, Nicole; Hampel, Frank; Alsfasser, Ralf
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	13
Pages of publication	1586 - 1587
a	14.8038 ± 0.0001 Å
b	26.8171 ± 0.0001 Å
c	21.9026 ± 0.0001 Å
α	90°
β	92.039 ± 0.001°
γ	90°
Cell volume	8689.72 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.2185
Weighted residual factors for all reflections included in the refinement	0.2283
Goodness-of-fit parameter for all reflections included in the refinement	1.725
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7103725.cif
210515	2018-09-07	cif/7/ Updating bibliography in entries 7103725, 7113433. Marking entry 7113433 as a duplicate of entry 7103725.	7103725.cif
180140	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/37.	7103725.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7103725.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103725.cif
1014	2010-02-26	cif/4/, cif/7/ 1. Removed _ccdc_* tags from the few remaining COD entries. 2. Fixed bibliography in those entries. 3. Fixed _symmetry_cell_setting tag values (all values are now lowercase as required by the cif_core.dict dictionary).	7103725.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.	7103725.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103725.cif