Crystallography Open Database

Information card for entry 7110058

Preview

Coordinates	7110058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 Cu2 N2 O8
Calculated formula	C23 H26 Cu2 N2 O8
Title of publication	Modular structure of a robust microporous MOF based on Cu2 paddle-wheels with high CO2 selectivity
Authors of publication	Jose M. Seco; David Fairen-Jimenez; Antonio J. Calahorro; Laura Mendez-Linan; Manuel Perez-Mendoza; Nicola Casati; Enrique Colacio; Antonio Rodriguez-Dieguez
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	11329
a	27.449 ± 0.018 Å
b	13.1546 ± 0.0014 Å
c	8.4882 ± 0.0011 Å
α	90°
β	104.58 ± 0.03°
γ	90°
Cell volume	2966 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Ambient diffracton pressure	1100000 ± 100000 kPa
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.2255
Weighted residual factors for all reflections included in the refinement	0.2425
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.30969 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180214 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/00.	7110058.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.	7110058.cif
90793	2013-11-18	cif/ Adding structures of 7110057, 7110058, 7110059, 7110060, 7110061 via cif-deposit CGI script.	7110058.cif