Crystallography Open Database

Information card for entry 4311433

Preview

Coordinates	4311433.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C52 H50 Cl2 Fe3 N3 O12
Calculated formula	C52 H50 Cl2 Fe3 N3 O12
SMILES	[Fe]12345[N](=C(c6c(O2)cccc6)c2ccccc2)CC[O]3[Fe]236([N](=C(c7c(O2)cccc7)c2ccccc2)CC[O]3[Fe]23([N](=C(c7c(O2)cccc7)c2ccccc2)CC[O]13)([O]=C(O4)C)OC(=[O]6)C)[O]=C(O5)C.ClCCl
Title of publication	Synthesis and Characterization of a New Family of Bi-, Tri-, Tetra-, and Pentanuclear Ferric Complexes
Authors of publication	Colette Boskovic; Andreas Sieber; Grégory Chaboussant; Hans U. Güdel; Jürgen Ensling; Wolfgang Wernsdorfer; Antonia Neels; Gael Labat; Helen Stoeckli-Evans; Stefan Janssen
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	5053 - 5068
a	9.7371 ± 0.0011 Å
b	40.685 ± 0.004 Å
c	13.1279 ± 0.0015 Å
α	90°
β	106.802 ± 0.009°
γ	90°
Cell volume	4978.6 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2085
Residual factor for significantly intense reflections	0.1026
Weighted residual factors for significantly intense reflections	0.2083
Weighted residual factors for all reflections included in the refinement	0.2499
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4311433.cif
288183	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	4311433.cif
179153	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/14.	4311433.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4311433.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311433.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311433.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311433.cif
2932	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311433 via cif-deposit CGI script.	4311433.cif