Crystallography Open Database

Information card for entry 4100512

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Coordinates	4100512.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CoTUP
Formula	C52 H60 Co N12 O12 S
Calculated formula	C52 H60 Co N12 O12 S
SMILES	c1c(NC(=O)Nc2ccc(cc2)C)ccc[n]1[Co]([n]1cccc(NC(=O)Nc2ccc(cc2)C)c1)([OH2])([OH2])([n]1cccc(c1)NC(=O)Nc1ccc(cc1)C)[n]1cccc(NC(=O)Nc2ccc(cc2)C)c1.[O-]S(=O)(=O)[O-].O.O
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	18.084 ± 0.003 Å
b	18.084 ± 0.003 Å
c	8.054 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2633.9 ± 0.9 Å³
Cell temperature	30 ± 2 K
Ambient diffraction temperature	30 ± 2 K
Number of distinct elements	6
Space group number	81
Hermann-Mauguin space group symbol	P -4
Hall space group symbol	P -4
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.	4100512.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4100512.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4100512.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.	4100512.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/'	4100512.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4100512.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.	4100512.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)	4100512.cif