Crystallography Open Database

Information card for entry 4100877

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Coordinates	4100877.cif

Structure parameters

Common name	[HBPTSMe]
Formula	C12 H8 N6 S4 Se4
Calculated formula	C12 H8 N6 S4 Se4
SMILES	C12C(=N[Se]S2)N(/C(=N/[Se][Se]/N=C2\C(=S)C=C3C(=N[Se]S3)N2C)C(=S)C=1)C
Authors of publication	Ober, Matthias; Müller, Heiko; Pieck, Carsten; Gierlich, Johannes; Carell, Thomas
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	4.924 ± 0.004 Å
b	12.616 ± 0.011 Å
c	15.086 ± 0.013 Å
α	90°
β	94.563 ± 0.014°
γ	90°
Cell volume	934.1 ± 1.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183277 (current)	2016-06-03	cif/4/10/08/ (coder@cod2.ibt.lt) Correcting diacritic in surname: M"uller -> Muller.	4100877.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4100877.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4100877.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.	4100877.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.	4100877.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4100877.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/'	4100877.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4100877.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.	4100877.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)	4100877.cif