Crystallography Open Database

Information card for entry 7101016

Preview

Coordinates	7101016.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C52 H98 B4 F16 Mo2 N14 Ni4 S8
Calculated formula	C52 H98 B4 F16 Mo2 N14 Ni4 S8
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC.N#CC.[S]12CC[N]34CCC[N]5(CC[S]([Mo]678[Mo]1([S]1CC[N]9%10CCC[N]%11(CCC9)CC[S]7[Ni]1%10%11)([S]1CC[N]79CCC[N]%10(CCC7)CC[S]8[Ni]19%10)[S]1CC[N]78CCC[N]9(CC[S]6[Ni]189)CCC7)[Ni]245)CCC3.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC.N#CC
Title of publication	Metallodithiolato Ligands as Bridges in Multiply Bonded Dimolybdenum Complexes
Authors of publication	Marcetta Darensbourg; Stephen P. Jeffery; Jonghyuk Lee
Journal of publication	Chemical Communications
Year of publication	2005
a	11.319 ± 0.005 Å
b	23.77 ± 0.01 Å
c	13.822 ± 0.006 Å
α	90°
β	96.057 ± 0.008°
γ	90°
Cell volume	3698 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7101016.cif
180112	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/10.	7101016.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7101016.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101016.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.	7101016.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.	7101016.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/'	7101016.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7101016.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.	7101016.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)	7101016.cif