Crystallography Open Database

Information card for entry 8101442

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Coordinates	8101442.cif

Structure parameters

Formula	C6 H8 Cl5 N2 Nb S
Calculated formula	C6 H8 Cl5 N2 Nb S
SMILES	[Nb](Cl)(Cl)(Cl)(Cl)(Cl)[N]#CCCSCCC#N
Title of publication	Crystal structure of pentachloro(3,3'-thiodipropionitrile)tantalum(V), TaCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN] and of pentachloro(3,3'-thiodipropionitrile) niobium(V), NbCl~5~[NC(CH~2~)~2~S(CH~2~)~2~CN]
Authors of publication	Ahmed, Ibrahim Abdelhalim; Blachnik, Roger; Reuter, Hans; Stumpf, Klaus
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	1999
Journal volume	214
Journal issue	1
Pages of publication	117 - 118
a	8.0691 ± 0.001 Å
b	9.4689 ± 0.0009 Å
c	18.44 ± 0.002 Å
α	90°
β	100.186 ± 0.01°
γ	90°
Cell volume	1386.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0567
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101442.cif
102499	2014-02-21	cif/8/10/ (antanas@lokys.ibt.lt) Adding bibliographic information: issue, first page, last page.	8101442.cif
100407	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume and issue.	8101442.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101442.cif
1059	2010-03-30	Finished fixing uniq tags with mistakes from unrecognised-tag.lst	8101442.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.	8101442.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.	8101442.cif
57	2008-01-31	Ten CIFs corrected	8101442.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.	8101442.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/'	8101442.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101442.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.	8101442.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)	8101442.cif