Crystallography Open Database

Information card for entry 7008912

Preview

Coordinates	7008912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H61 Fe2 N O24 S16
Calculated formula	C57 H60 Fe2 N O24 S16
Title of publication	Charge transfer salts of tetrathiafulvalene derivatives with magnetic iron(III) oxalate complexes: [TTF]7[Fe(ox)3]2·4H2O, [TTF]5[Fe2(ox)5]·2PhMe·2H2O and [TMTTF]4[Fe2(ox)5]· PhCN·4H2O (TMTTF = tetramethyltetrathiafulvalene) †
Authors of publication	Coronado, Eugenio; Galán-Mascarós, José R.; Gómez-García, Carlos J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	2
Pages of publication	205
a	11.61 ± 0.001 Å
b	14.085 ± 0.001 Å
c	14.253 ± 0.001 Å
α	118.11 ± 0.001°
β	90.66 ± 0.001°
γ	114.1 ± 0.001°
Cell volume	1815.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0985
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7008912.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008912.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008912.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7008912.cif