Crystallography Open Database

Information card for entry 2008497

2008496 << 2008497 >> 2008498

Preview

Coordinates	2008497.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hydrated,bis[(diethylenetrimine)copper]-μ-(1,3-imidazolate-N,N') triperchlorate
Formula	C11 H29 Cl3 Cu2 N8 O13
Calculated formula	C11 H27 Cl3 Cu2 N8 O13
SMILES	C1CN2CC[NH2][Cu]2([NH2]1)n1c[n](cc1)[Cu]12N(CC[NH2]2)CC[NH2]1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.Cl(=O)(=O)(=O)[O-]
Title of publication	μ-1,3-Imidazolyl-κN:κN'-bis[(diethylenetriaminato-κ^3^N)copper] triperchlorate hydrate
Authors of publication	Bu, Weiming; Ye, Ling; Zhu, Hailiang; Yang, Guangdi; Fan, Yuguo; Tang, Wenxia
Journal of publication	Acta Crystallographica, Section C: Crystal Structure Communications
Year of publication	1999
Journal volume	55
Journal issue	5
Pages of publication	IUC9900045
a	8.695 ± 0.0008 Å
b	12.1085 ± 0.0015 Å
c	12.4538 ± 0.0011 Å
α	80.905 ± 0.007°
β	86.368 ± 0.009°
γ	84.22 ± 0.009°
Cell volume	1286.4 ± 0.2 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	0.0548
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for all reflections	0.0654
Weighted residual factors for significantly intense reflections	0.0521
Goodness-of-fit parameter for all reflections	1.015
Goodness-of-fit parameter for significantly intense reflections	1.156
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	2003107
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182018 (current)	2016-04-12	cif/2/ (antanas@kurmis) Adding full bibliography and additional information from the original publication to entries 2003107, 2008497. Marking entry 2008497 as a duplicate of entry 2003107.	2008497.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2008497.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2008497.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.	2008497.cif
481	2008-11-20	Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/.cif; \ do ( \ if grep -q '_journal_volume C' $i && \ grep -q '_journal_name_full .Acta Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full ./_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done	2008497.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	2008497.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2008497.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.	2008497.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	2008497.cif