Crystallography Open Database

Information card for entry 7108218

Preview

Coordinates	7108218.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ca-BTC-DMA
Formula	C26 H28 Ca3 N2 O16
Calculated formula	C26 H28 Ca3 N2 O16
SMILES	[O-]C(=O)c1cc(C(=O)[O-])cc(c1)C(=O)[O-].O.[Ca+2].[Ca+2].[Ca+2].O=C(C)N(C)C.c1c(C(=O)[O-])cc(C(=O)[O-])cc1C(=O)[O-].N(C(=O)C)(C)C.O
Title of publication	Correlation between coordinated water content and proton conductivity in Ca-BTC-based metal-organic frameworks
Authors of publication	Arijit Mallick; Tanay Kundu; Rahul Banerjee
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	8829
a	16.552 ± 0.007 Å
b	10.961 ± 0.005 Å
c	18.691 ± 0.011 Å
α	90°
β	111.514 ± 0.007°
γ	90°
Cell volume	3155 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
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	0.0869
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.597
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
180186 (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 7/10/82.	7108218.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.	7108218.cif
64461	2012-08-16	cif/ Adding structures of 7108218, 7108219, 7108220, 7108221, 7108222 via cif-deposit CGI script.	7108218.cif