Crystallography Open Database

Information card for entry 2203114

2203113 << 2203114 >> 2203115

Preview

Coordinates	2203114.cif
Structure factors	2203114.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Aqua(1H-imidazole-κN^3^)(triethanolamine-κ^3^O)copper(II) perchlorate benzene-1,4-dioxyacetate hemisolvate
Formula	C28 H50 Cl2 Cu2 N6 O22
Calculated formula	C28 H50 Cl2 Cu2 N6 O22
SMILES	C1C[OH][Cu]23([N]1(CC[OH]2)CC[OH]3)([n]1cc[nH]c1)[OH2].O=C([O-])COc1ccc(OCC(=O)[O-])cc1.[O-]Cl(=O)(=O)=O.C1C[OH][Cu]23([N]1(CC[OH]2)CC[OH]3)([n]1c[nH]cc1)[OH2].[O-]Cl(=O)(=O)=O
Title of publication	Aqua(1<i>H</i>-imidazole-κ<i>N</i>^3^)(triethanolamine-κ^3^<i>O</i>)copper(II) perchlorate hemi(benzene-1,4-dioxyacetate)
Authors of publication	Gao, Shan; Liu, Ji-Wei; Li, Jian-Rong; Huo, Li-Hua; Zhao, Hui
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	1
Pages of publication	m94 - m95
a	8.629 ± 0.002 Å
b	10.059 ± 0.002 Å
c	13.254 ± 0.003 Å
α	94.48 ± 0.03°
β	95.15 ± 0.03°
γ	114.49 ± 0.03°
Cell volume	1034.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
219800 (current)	2019-10-28	cif/2 Fixing Z values and formulae	2203114.cif 2203114.hkl
180951	2016-04-03	hkl/2/20/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20/31.	2203114.cif 2203114.hkl
176774	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2203114.cif 2203114.hkl
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	2203114.cif 2203114.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2203114.cif 2203114.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2203114.cif 2203114.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2203114.cif 2203114.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2203114.cif 2203114.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2203114.cif 2203114.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2203114.cif 2203114.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2203114.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	2203114.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2203114.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2203114.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2203114.cif
30	2008-01-27	Adding the reprocessed files from my first COD deposition. Reprocessing with the new cif-tools scripts removed missing tags and added Acta Cryst. Coeditor codes into those files where the corresponding CIF tag was present. Not all reprocessed files were changed. Alsin two entries, cif/8/8000061.cif and cif/8/8000065.cif, were removed manually, both from the CIF file directory and from the cif2cod.txt file, since these two files were detected to be duplicates.	2203114.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2203114.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2203114.cif
5	2008-01-03	Adding 507 CIF files deposited into COD today, on 2008.01.03.	2203114.cif