Crystallography Open Database

Information card for entry 4306778

Preview

Coordinates	4306778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H90 N10 O5 Zn3
Calculated formula	C37 H90 N10 O5 Zn3
SMILES	[Zn]123([O]([C@H](C[N]2(C)C)CN(C)C)[Zn]24([O]([C@@H](C[N]5(C)C)CN(C)C)[Zn]56([O]2[C@H](C[N]4(C)C)CN(C)C)O[C@@H](C[N]6(C)C)CN(C)C)[O]1[C@@H](C[N]3(C)C)CN(C)C)CC.[Zn]123([O]([C@@H](C[N]2(C)C)CN(C)C)[Zn]24([O]([C@H](C[N]5(C)C)CN(C)C)[Zn]56([O]2[C@@H](C[N]4(C)C)CN(C)C)O[C@H](C[N]6(C)C)CN(C)C)[O]1[C@H](C[N]3(C)C)CN(C)C)CC
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	11.0851 ± 0.0003 Å
b	12.4696 ± 0.0003 Å
c	20.6063 ± 0.0007 Å
α	100.388 ± 0.001°
β	95.953 ± 0.001°
γ	113.042 ± 0.001°
Cell volume	2529.89 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0765
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4306772
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.	4306778.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306778.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.	4306778.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306778.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306778.cif