Crystallography Open Database

Information card for entry 4319896

4319895 << 4319896 >> 4319897

Preview

Coordinates	4319896.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[FeL3](ClO4)2
Formula	C40 H30 Cl2 Fe2 N4 O12
Calculated formula	C40 H30 Cl2 Fe2 N4 O12
SMILES	[c]123[cH]4[cH]5[cH]6[cH]2[Fe]27891456[c]1([cH]2[cH]7[cH]8[cH]91)C1=[O][Fe]245([O]=C3OCc3ccc6ccc7ccc(C)[n]4c7c6[n]23)[n]2c(CO1)ccc1ccc3ccc([n]5c3c21)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Iron(II) Complexes Containing a Ferrocenyl Framework Attached to 2,2'-bipyridine or 1,10-phenanthroline Subunits: Formation of Stable Fe-bis(2,2'-bipyridine)-like and Fe-bis(1,10-phenanthroline)-like Complexes
Authors of publication	Ana Ion; Jean-Claude Moutet; Eric Saint-Aman; Guy Royal; Sophie Tingry; Jacques Pecaut; Stephane Menage; Raymond Ziessel
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3632 - 3636
a	20.1487 ± 0.0014 Å
b	15.9302 ± 0.001 Å
c	12.9045 ± 0.0009 Å
α	90°
β	116.549 ± 0.001°
γ	90°
Cell volume	3705.2 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1566
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
179278 (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 4/31/98.	4319896.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319896.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319896.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' ) &	4319896.cif
16701	2011-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4319896 via cif-deposit CGI script.	4319896.cif