Crystallography Open Database

Information card for entry 7112543

Preview

Coordinates	7112543.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cyclo(2)(2,6-di(1H-imidazol-1-yl)pyridine)(2)(1,4- dimethylenebenzene)_ 5 terephthalate dianion_ 2 neodymium(iii)_21 H2O
Formula	C78 H96 N10 Nd2 O41
Calculated formula	C78 H54 N10 Nd2 O41
Title of publication	Rare-earth cation effects on three-dimensional metal-organic rotaxane framework (MORF) self assembly.
Authors of publication	Gong, Han-Yuan; Rambo, Brett M.; Nelson, Cory A.; Lynch, Vincent M.; Zhu, Xiaoyang; Sessler, Jonathan L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2012
Journal volume	48
Journal issue	82
Pages of publication	10186 - 10188
a	11.649 ± 0.002 Å
b	16.833 ± 0.003 Å
c	25.515 ± 0.005 Å
α	99.17 ± 0.03°
β	101.55 ± 0.03°
γ	93.41 ± 0.03°
Cell volume	4817.6 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1254
Residual factor for significantly intense reflections	0.0985
Weighted residual factors for significantly intense reflections	0.222
Weighted residual factors for all reflections included in the refinement	0.2429
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7108433
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180239 (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 7/11/25.	7112543.cif
124580	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking 35 COD entries as duplicates. The selected entries differ in DOI case (they were admitted to COD due to the former bug in the cod-tools packages), but have identical unit cells and chemical formulae: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi and binary d1.doi != binary d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.file > d2.file and d1.duplicateof is null and d2.duplicateof is null and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs -i sh -c ' ID1=$(echo {} \| awk "{print \$1}"); \ ID2=$(echo {} \| awk "{print \$2}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $(codid2file $ID1)'	7112543.cif
110811	2014-04-20	cif/ Adding structures of 7112542, 7112543, 7112544, 7112545 via cif-deposit CGI script.	7112543.cif