Crystallography Open Database

Information card for entry 5000343

Preview

Coordinates	5000343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Fe2 N8 O13
Calculated formula	C22 H18 Fe2 N8 O13
SMILES	[Fe]1234(O[Fe]567([n]8c(CCc9cccc(c%10[n]1cccc%10)[n]29)cccc8c1cccc[n]16)(ON(=[O]5)=O)ON(=[O]7)=O)(ON(=[O]4)=O)ON(=[O]3)=O
Title of publication	Dinuclear and hexanuclear iron(III) carboxylate clusters with a bis(bipyridine) ligand: supramolecular aggregation of [Fe2O2] units to give a [Fe6O6] ladder structure †
Authors of publication	Seddon, Elisa J.; Yoo, Jae; Folting, Kirsten; Huffman, John C.; Hendrickson, David N.; Christou, George
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	20
Pages of publication	3640
a	8.759 ± 0.002 Å
b	18.811 ± 0.006 Å
c	16.618 ± 0.005 Å
α	90°
β	104.75 ± 0.015°
γ	90°
Cell volume	2647.8 ± 1.3 Å³
Cell temperature	107 K
Ambient diffraction temperature	107 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.0476
Goodness-of-fit parameter for all reflections included in the refinement	0.9517
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
295836 (current)	2024-11-08	Corrected misspelt versions of the _atom_sites_solution_hydrogens data name in entries 1571002, 1572359, 5000330, 5000343, 5000348, 7011845.	5000343.cif
176451	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 5.	5000343.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	5000343.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000343.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	5000343.cif
1111	2010-04-19	Fixed tag "_atom_sites_solution_hydroden" to "_atom_sites_solution_hydrodens"	5000343.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.	5000343.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.	5000343.cif
181	2008-02-29	22 files corrected.	5000343.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/'	5000343.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000343.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.	5000343.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)	5000343.cif