Crystallography Open Database

Information card for entry 7012339

Preview

Coordinates	7012339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 F6 Fe N6 O6 S2
Calculated formula	C34 H38 F6 Fe N6 O6 S2
SMILES	[Fe]1234([n]5c6ccccc6ccc5C=[N]1[C@@H]1CCCC[C@H]1[NH2]2)[n]1c2ccccc2ccc1C=[N]3[C@@H]1CCCC[C@H]1[NH2]4.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Bis-bidentate vs. bis-tridentate imino-heterocycle ligands in the formation of dinuclear helical complexes of Fe(II)
Authors of publication	Pallavicini, Piersandro; Amendola, Valeria; Diaz Fernandez, Yuri; Ghisalberti, Marco; Linati, Laura; Mangano, Carlo; Manotti Lanfredi, Anna; Massera, Chiara
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	4
Pages of publication	575
a	10.825 ± 0.005 Å
b	18.356 ± 0.005 Å
c	19.223 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3820 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	0.77
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297213 (current)	2025-01-08	Updated bibliographic information in entry 7012339.	7012339.cif
179827	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/23.	7012339.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012339.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012339.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' ) &	7012339.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012339.cif