Crystallography Open Database

Information card for entry 8100448

Preview

Coordinates	8100448.cif

Structure parameters

Formula	C32 H39 Cu F2 N3 O7
Calculated formula	C32 H39 Cu F2 N3 O7
SMILES	[Cu]12([NH](Cc3c(F)cccc3)CC[NH]1CC[NH]2Cc1c(F)cccc1)(OC(=O)c1ccccc1)[OH2].O=C([O-])c1ccccc1.O.O
Title of publication	Crystal structure of monoaquabenzoato-2,5,8-triaza-1,9-di(2-fluorobenzyl)- nonanecopper(II) benzoate dihydrate, Cu(C~25~H~30~F~2~N~3~O~3~)(C~7~H~5~O~2~) · 2H~2~O
Authors of publication	Zhu, Hai-Liang; Shao, Si-Chang; Ma, Ji-Long; Qiu, Xiao-Yang; Yang, Song; Sun, Lin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2003
Journal volume	218
Journal issue	4
Pages of publication	503 - 505
a	7.331 ± 0.003 Å
b	8.983 ± 0.003 Å
c	26.335 ± 0.01 Å
α	95.57 ± 0.006°
β	95.797 ± 0.006°
γ	110.811 ± 0.005°
Cell volume	1596.4 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
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.	8100448.cif
106802	2014-03-17	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100448.cif
100883	2014-02-08	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume numbers, changing journal name to a more informative one.	8100448.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100448.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.	8100448.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.	8100448.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	8100448.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/'	8100448.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100448.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.	8100448.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)	8100448.cif