Crystallography Open Database

Information card for entry 4319943

4319942 << 4319943 >> 4319944

Preview

Coordinates	4319943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H16 Fe0.5 N4 S12
Calculated formula	C31 H16 Fe0.5 N4 S12
Title of publication	Hybrid Molecular Materials Based upon Organic π-Electron Donors and Metal Complexes. Radical Salts of Bis(ethylenethia)tetrathiafulvalene (BET-TTF) with the Octahedral Anions Hexacyanoferrate(III) and Nitroprusside. The First Kappa Phase in the BET-TTF Family
Authors of publication	Miguel Clemente-León; Eugenio Coronado; José R. Galán-Mascarós; Carlos Giménez-Saiz; Carlos J. Gómez-García; Elisabet Ribera; José Vidal-Gancedo; Concepció Rovira; E. Canadell; Vladimir Laukhin
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3526 - 3533
a	38.867 ± 0.007 Å
b	8.438 ± 0.008 Å
c	11.239 ± 0.006 Å
α	90°
β	90.994 ± 0.009°
γ	90°
Cell volume	3685 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.2131
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.2202
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	4319943.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4319943.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319943.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319943.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' ) &	4319943.cif
16748	2011-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4319943 via cif-deposit CGI script.	4319943.cif