Crystallography Open Database

Information card for entry 7108909

Preview

Coordinates	7108909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H18 Cu2 O10
Calculated formula	C29 H14 Cu2 O10
Title of publication	A microporous metal-organic framework of a rare sty topology for high CH4 storage at room temperature
Authors of publication	Xing Duan; Jiancan Yu; Jianfeng Cai; Yabing He; Chuande Wu; Wei Zhou; Taner Yildirim; Zhangjing Zhang; Shengchang Xiang; Michael O'Keeffe; Banglin Chen; Guodong Qian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	20
Pages of publication	2043 - 2045
a	18.2512 ± 0.0008 Å
b	18.2512 ± 0.0008 Å
c	34.2802 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	9889.1 ± 0.7 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.222
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180193 (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 7/10/89.	7108909.cif
111965	2014-04-28	cif/ (saulius@koala.ibt.lt) Merging information from the recently deposited Chem. Comm. duplicates into the original files, and marking the new files as duplicated. The reason why the duplicates were overlooked was the changed publication year, and missing DOIs in the older entries. Since now DOIs are always recorded, this problem should not arise in the future. The command to update COD files was: grep '^7' cod-title-duplicates-single-year-diff.lst \ \| xargs -i sh -c ' OLDID=$(echo {}\|awk "{print \$1}"); MAIN=$(echo $OLDID \| codid2file); NEWID=$(echo {}\|awk "{print \$2}"); DUPL=$(echo $NEWID \| codid2file); echo === {} ===; sed "s/data_${NEWID}/data_${OLDID}/" ${DUPL} \ \| cif_merge \ --override-tag _journal_name_full,_journal_year \ ${MAIN} - \ \| cif_filter --add-cif-header ${MAIN} \ \| sponge ${MAIN}; echo "_cod_duplicate_entry $OLDID" >> ${DUPL}' The 'cod-title-duplicates-single-year-diff.lst' file was produced from the previous COD database version by the followinf command: mysql -NB -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on (d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and abs(cast(d2.year as signed)-cast(d1.year as signed)) = 1 and d1.duplicateof is null and d1.duplicateof is null and d1.year >= 1970' (The last 'd1.duplicateof is null' is actually a mistake, it should have been 'd2.duplicateof is null', but the result should at this point be the same...).	7108909.cif
73805	2013-02-21	cif/ Adding structures of 7108909 via cif-deposit CGI script.	7108909.cif