Crystallography Open Database

Information card for entry 8101236

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Coordinates	8101236.cif

Structure parameters

Common name	Di-[S-(2-aminoethyl)thiouronium]tribromocuprate dibromide
Formula	C6 H22 Br5 Cu N6 S2
Calculated formula	C6 H22 Br5 Cu N6 S2
SMILES	[Cu](Br)([Br-])[Br-].[Br-].[Br-].[NH3+]CCSC(=[NH2+])N.[NH3+]CCSC(=[NH2+])N
Title of publication	Crystal structure of di-[<i>S</i>-(2-aminoethyl)thiouronium] tribromocuprate dibromide, [C~3~H~11~N~3~S]~2~[CuBr~3~][Br]~2~
Authors of publication	Blachnik, Roger; Wiest, Thomas; Eickmeier, Henning; Dülmer, Ansgar
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2000
Journal volume	215
Journal issue	2
Pages of publication	245 - 246
a	8.5897 ± 0.0017 Å
b	20.792 ± 0.004 Å
c	11.28 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2014.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
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.	8101236.cif
102816	2014-02-23	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101236.cif
100676	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding volume number.	8101236.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101236.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.	8101236.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	8101236.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/'	8101236.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101236.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.	8101236.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)	8101236.cif