Crystallography Open Database

Information card for entry 5000303

Preview

Coordinates	5000303.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C12 H27 Mo N S3
Calculated formula	C12 H27 Mo N S3
SMILES	[Mo](SC(C)(C)C)(SC(C)(C)C)(SC(C)(C)C)#N
Title of publication	Tristhiolatomolybdenum Nitrides, (RS)3Mo\τbN Where R =iPr and tBu, Preparation, Characterization and Comparisons with Related Trialkoxymolybdenumnitrides
Authors of publication	Malcolm H. Chisholm; Ernest R. Davidson; Maren Pink; Kristine B. Quinlan
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3437 - 3443
a	20.9412 ± 0.0007 Å
b	20.7953 ± 0.0007 Å
c	17.6252 ± 0.0006 Å
α	90°
β	107.929 ± 0.001°
γ	90°
Cell volume	7302.7 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201983 (current)	2017-10-13	cif/ Marking COD entries in range 5 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	5000303.cif
176451	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 5.	5000303.cif
120070	2014-07-11	cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8.	5000303.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000303.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	5000303.cif
14471	2011-03-10	Adding bibliographic data from Inorg. Chem to entry 5000303.cif	5000303.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.	5000303.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.	5000303.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/'	5000303.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000303.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.	5000303.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)	5000303.cif