Crystallography Open Database

Information card for entry 7100657

Preview

Coordinates	7100657.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C63 H85 B N6 Ni2 O2 S2
Calculated formula	C63 H85 B N6 Ni2 O2 S2
SMILES	[Ni]12345[S]6[Ni]789([S]1c1c%10C[N]5(CC[N]4(CC[N]3(Cc3c6c(cc(c3)C(C)(C)C)C[N]9(CC[N]8(CC[N]7(Cc1cc(c%10)C(C)(C)C)C)C)C)C)C)C)OC=[O]2.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Stabilisation of a paramagnetic dinickel borohydride complex by a macrodinucleating hexaaza-dithiophenolate ligand macrocycles
Authors of publication	Berthold Kersting; Julia Hausmann; Yves Journaux; Vasile Lozan
Journal of publication	Chemical Communications
Year of publication	2006
a	18.452 ± 0.004 Å
b	34.531 ± 0.007 Å
c	18.452 ± 0.004 Å
α	90°
β	92.22 ± 0.03°
γ	90°
Cell volume	11748 ± 4 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	7
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.	7100657.cif
180108	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 7/10/06.	7100657.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100657.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100657.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.	7100657.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.	7100657.cif
163	2008-02-24	29 files corrected.	7100657.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/'	7100657.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100657.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.	7100657.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)	7100657.cif