Crystallography Open Database

Information card for entry 4310710

Preview

Coordinates	4310710.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C23 H23 Cl Fe N8 O6
Calculated formula	C23 H23 Cl Fe N8 O6
Title of publication	Iron(II) Carboxylate Complexes Based on a Tetraimidazole Ligand as Models of the Photosynthetic Non-Heme Ferrous Sites: Synthesis, Crystal Structure, and Mössbauer and Magnetic Studies
Authors of publication	Gilles Lemercier; Etienne Mulliez; Chantal Brouca-Cabarrecq; Françoise Dahan; Jean-Pierre Tuchagues
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2105 - 2113
a	10.8947 ± 0.0013 Å
b	20.343 ± 0.002 Å
c	22.833 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5060.5 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	0.847
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4310710.cif
179146	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 4/31/07.	4310710.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4310710.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310710.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310710.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4310710.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.	4310710.cif
2198	2010-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4310710 via cif-deposit CGI script.	4310710.cif