Crystallography Open Database

Information card for entry 7110011

Preview

Coordinates	7110011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 Fe N6 Se2
Calculated formula	C30 H4 Fe N6 Se2
Title of publication	A boracite metal-organic framework displaying selective gas sorption and guest-dependent spin-crossover behaviour
Authors of publication	Feng Shao; Jia Li; Jia-Ping Tong; Jian Zhang; Ming-Guang Chen; Zhiping Zheng; Rong-Bin Huang; Lan-Sun Zheng; Jun Tao
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	10730
a	37.4018 ± 0.0002 Å
b	37.4018 ± 0.0002 Å
c	37.4018 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	52321.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.2033
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7110011.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.	7110011.cif
89842	2013-11-14	cif/ Adding structures of 7110010, 7110011 via cif-deposit CGI script.	7110011.cif