Crystallography Open Database

Information card for entry 7100003

Preview

Coordinates	7100003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H77.5 F4 N6 Na Ni4 O13.25
Calculated formula	C60 H77 F4 N8 Na1.02 Ni4 O13.25
SMILES	c1(cc(C)[nH][n]1[Ni]123[O]=C(O[Ni]4([F]2)([F][Ni]2([O]=C(O[Ni]([O]=C(c5ccc(cc5)C(C)(C)C)O1)([F]2)([F]3)[n]1[nH]c(cc1O)C)c1ccc(cc1)C(C)(C)C)([n]1c(cc(C)[nH]1)O)OC(=[O]4)c1ccc(cc1)C(C)(C)C)[n]1[nH]c(cc1O)C)c1ccc(cc1)C(C)(C)C)O.[Na+].O.O
Title of publication	Synthesis and Characterisation of a {Ni8} Single Molecule Magnet and A Related Cage
Authors of publication	R. Winpenny; Guillem. Aromi; Aidan Bell; S. J. Teat; Wolfgang Wernsdorfer
Journal of publication	Chemical Communications
Year of publication	2005
a	29.5764 ± 0.0013 Å
b	29.5764 ± 0.0013 Å
c	29.5764 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	25872 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	211
Hermann-Mauguin space group symbol	I 4 3 2
Hall space group symbol	I 4 2 3
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287753 (current)	2023-11-23	Fixing Z values and formulae	7100003.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7100003.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100003.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100003.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.	7100003.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/'	7100003.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100003.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.	7100003.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)	7100003.cif