Crystallography Open Database

Information card for entry 4306825

Preview

Coordinates	4306825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H62 Cl2 Cu N12 O33
Calculated formula	C36 H52 Cl2 Cu N12 O33
Title of publication	Self-Assembly of a Chiral Carbonate- and Cytidine-Containing Dodecanuclear Copper(II) Complex: a Multiarm-Supplied Globular Capsule
Authors of publication	Donatella Armentano; Nadia Marino; Teresa F. Mastropietro; José Martínez-Lillo; Joan Cano; Miguel Julve; Francesc Lloret; Giovanni De Munno
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	10229 - 10231
a	11.1981 ± 0.0004 Å
b	19.2273 ± 0.0005 Å
c	24.783 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5336 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4306823
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179106 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/68.	4306825.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306825.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -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 (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	4306825.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306825.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306825.cif