Crystallography Open Database

Information card for entry 4313247

Preview

Coordinates	4313247.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe2O(O2COCH3)(N-MeIm)8](ClO4)3.0.5NMeIm.THF
Formula	C40 H62 Cl3 Fe2 N17 O17
Calculated formula	C40 H62 Cl3 Fe2 N17 O17
Title of publication	Reaction of (μ-Oxo)diiron(III) Core with CO2 in N-Methylimidazole: Formation of Mono(μ-carboxylato)(μ-oxo)diiron(III) Complexes with N-Methylimidazole as Ligands
Authors of publication	Dana S. Marlin; Marilyn M. Olmstead; Pradip K. Mascharak
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	1681 - 1687
a	13.0447 ± 0.0009 Å
b	13.5509 ± 0.0009 Å
c	18.4953 ± 0.0014 Å
α	89.336 ± 0.004°
β	82.316 ± 0.004°
γ	77.39 ± 0.004°
Cell volume	3161.3 ± 0.4 Å³
Cell temperature	92 ± 2 K
Ambient diffraction temperature	92 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1375
Residual factor for significantly intense reflections	0.0985
Weighted residual factors for significantly intense reflections	0.2886
Weighted residual factors for all reflections included in the refinement	0.3263
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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
179188 (current)	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 4/31/32.	4313247.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313247.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313247.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' ) &	4313247.cif
6316	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313247 via cif-deposit CGI script.	4313247.cif