Crystallography Open Database

Information card for entry 7102029

7102028 << 7102029 >> 7102030

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Coordinates	7102029.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MIL100(Fe)
Formula	C18 H35 F Fe3 O27.5
Calculated formula	C4896 Fe816 O7936
Title of publication	Synthesis and catalytic properties of MIL-100(Fe), an iron(III) carboxylate with large pores.
Authors of publication	Horcajada, Patricia; Surblé, Suzy; Serre, Christian; Hong, Do-Young; Seo, You-Kyong; Chang, Jong-San; Grenèche, Jean-Marc; Margiolaki, Irene; Férey, Gérard
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	27
Pages of publication	2820 - 2822
a	73.34019 Å
b	73.34019 Å
c	73.34019 Å
α	90°
β	90°
γ	90°
Cell volume	394481 Å³
Cell temperature	80 K
Ambient diffraction temperature	80 K
Number of distinct elements	5
Space group number	227
Hermann-Mauguin space group symbol	F d -3 m :2
Hall space group symbol	-F 4vw 2vw 3
Residual factor R(I) for significantly intense reflections	12.9275
Method of determination	powder diffraction
Diffraction radiation wavelength	0.80098 Å
Diffraction radiation type	X-ray
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277886 (current)	2022-09-15	cif/7/10/20/ Added an explicit space group operation list and updated space group information in entry 7102029.	7102029.cif
180122	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 7/10/20.	7102029.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.	7102029.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102029.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7102029.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7102029.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.	7102029.cif
403	2008-06-25	Comitting the Chem-Comm-2007/ CIF files with extracted structural data.	7102029.cif