Crystallography Open Database

Information card for entry 2006102

2006101 << 2006102 >> 2006103

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Coordinates	2006102.cif

Structure parameters

Formula	C6 H11 Br Cu N2 O3
Calculated formula	C6 H11 Br Cu N2 O3
SMILES	Br[Cu]12([O]=C(N)CC[NH]2[C@H](C(=O)O1)C)[O]=C1O[Cu]2(Br)[O]=C(N)CC[NH]2[C@H]1C
Title of publication	Two Isomeric Bis(n-propionamidoalaninato)copper(II) Hydrate Complexes, [Cu(C~6~H~11~N~2~O~3~)~2~].H~2~O
Authors of publication	Chen, Wei; Lim, Meng-chay
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Pages of publication	539 - 543
a	6.8175 ± 0.0008 Å
b	10.762 ± 0.002 Å
c	13.71 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1006 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0516
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2006102.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2006102.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.	2006102.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.	2006102.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	2006102.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/'	2006102.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2006102.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.	2006102.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)	2006102.cif