Crystallography Open Database

Information card for entry 4060594

Preview

Coordinates	4060594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H4 Fe3 O9 S
Calculated formula	C12 H4 Fe3 O9 S
SMILES	[Fe]12([Fe]345([Fe]([S]13)(C#[O])(C#[O])(C#[O])[CH]4=[C]25C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Journal of publication	Organometallics
Year of publication	2006
a	9.166 ± 0.006 Å
b	13.309 ± 0.006 Å
c	14.537 ± 0.008 Å
α	78.5 ± 0.04°
β	82.17 ± 0.05°
γ	77.76 ± 0.05°
Cell volume	1690.1 ± 1.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4060594.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4060594.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060594.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.	4060594.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/'	4060594.cif
14	2008-01-13	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060594.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.	4060594.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)	4060594.cif