Crystallography Open Database

Information card for entry 7112291

Preview

Coordinates	7112291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H46 Cu3 N6 O13 P4
Calculated formula	C34 H44 Cu3 N6 O13 P4
Title of publication	Synthesis, breathing, and gas sorption study of the first isoreticular mixed-linker phosphonate based metal-organic frameworks.
Authors of publication	Taddei, Marco; Costantino, Ferdinando; Ienco, Andrea; Comotti, Angiolina; Dau, Phuong V.; Cohen, Seth M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	13
Pages of publication	1315 - 1317
a	23.288 ± 0.002 Å
b	9.57 ± 0.0007 Å
c	24.207 ± 0.002 Å
α	90°
β	105.705 ± 0.009°
γ	90°
Cell volume	5193.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1316
Residual factor for significantly intense reflections	0.1024
Weighted residual factors for significantly intense reflections	0.273
Weighted residual factors for all reflections included in the refinement	0.2991
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Duplicate of	7108834
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180236 (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 7/11/22.	7112291.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...).	7112291.cif
109998	2014-04-18	cif/ Adding structures of 7112288, 7112289, 7112290, 7112291 via cif-deposit CGI script.	7112291.cif