Crystallography Open Database

Information card for entry 7007439

Preview

Coordinates	7007439.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	Trisodium (bis(N-methyl-iminodiacetate)iron(iii)) diperchlorate trihydrate
Chemical name	Trisodium [bis(N-methyl-iminodiacetate)iron(III)] diperchlorate trihydrate
Formula	C10 H20 Cl2 Fe N2 Na3 O19
Calculated formula	C10 H20 Cl2 Fe N2 Na3 O19
SMILES	C1C(=O)O[Fe]234([N]1(CC(=O)O2)C)OC(=O)C[N]4(C)CC(O3)=O.[Na+].O=Cl(=O)(=O)[O-].[Na+].O=Cl(=O)(=O)[O-].[Na+].O.O.O
Title of publication	Structure of sodium bis(N-methyl-iminodiacetato)iron(III): trans-meridional N-coordination in the solid state and in solution.
Authors of publication	Meier, Roland; Molinier, Michel; Anson, Chris; Powell, Anne K.; Kallies, Bernd; van Eldik, Rudi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	46
Pages of publication	5506 - 5514
a	10.2324 ± 0.0014 Å
b	11.9903 ± 0.001 Å
c	9.9676 ± 0.0018 Å
α	96.561 ± 0.01°
β	96.066 ± 0.014°
γ	91.311 ± 0.009°
Cell volume	1207.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7007439.cif
179778	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/74.	7007439.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007439.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007439.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' ) &	7007439.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007439.cif