Crystallography Open Database

Information card for entry 7106669

Preview

Coordinates	7106669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10.5 O11.25 Sc2
Calculated formula	C16 H6 O10 Sc2
Title of publication	Highly Porous and Robust Scandium-based Metal-Organic Frameworks for Hydrogen Storage
Authors of publication	Ilich A. Ibarra; Sihai Yang; Xiang Lin; Alexander J. Blake; Pierre J. Rizkallah; Harriott Nowell; David R. Allan; Neil R. Champness; Peter Hubberstey; Martin Schroder
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	8304
a	15.347 ± 0.005 Å
b	15.347 ± 0.005 Å
c	12.3845 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2916.9 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	98
Hermann-Mauguin space group symbol	I 41 2 2
Hall space group symbol	I 4bw 2bw
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.6893 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	7106669.cif
180170	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 7/10/66.	7106669.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.	7106669.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106669.cif
22755	2011-07-15	../uploads/cif-deposit/cod/cif Adding structures of 7106667, 7106668, 7106669 via cif-deposit CGI script.	7106669.cif