Crystallography Open Database

Information card for entry 4306779

Preview

Coordinates	4306779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H54 N6 O2 Zn2
Calculated formula	C22 H54 N6 O2 Zn2
SMILES	[O]12C(CN(C)C)(CN(C)C)C[N](C)(C)[Zn]2([O](C(CN(C)C)(CN(C)C)C[N]2(C)C)[Zn]21C)C
Title of publication	Organozinc Aminoalcoholates: Synthesis, Structure, and Materials Chemistry
Authors of publication	Andrew L. Johnson; Nathan Hollingsworth; Gabriele Kociok-Köhn; Kieran C. Molloy
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	12040 - 12048
a	9.908 ± 0.0001 Å
b	13.723 ± 0.0002 Å
c	11.642 ± 0.0001 Å
α	90°
β	113.276 ± 0.001°
γ	90°
Cell volume	1454.1 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0262
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4306773
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179105 (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 4/30/67.	4306779.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306779.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.	4306779.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306779.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306779.cif