Crystallography Open Database

Information card for entry 7108495

Preview

Coordinates	7108495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.28 H35 Co N19.31 O13.68
Calculated formula	C57.277 H35 Co N19.321 O13.667
Title of publication	Crystal surface mediated structure transformation of a kinetic framework composed of multi-interactive ligand TPHAP and Co(II)
Authors of publication	Yumi Yakiyama; Akira Ueda; Yasushi Morita; Masaki Kawano
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	10651
a	29.0224 ± 0.0005 Å
b	8.4172 ± 0.0001 Å
c	27.4938 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6716.39 ± 0.17 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1793
Weighted residual factors for all reflections included in the refinement	0.1905
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180188 (current)	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 7/10/84.	7108495.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.	7108495.cif
67758	2012-10-04	cif/ Adding structures of 7108494, 7108495, 7108496, 7108497 via cif-deposit CGI script.	7108495.cif