Crystallography Open Database

Information card for entry 7200912

7200911 << 7200912 >> 7200913

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Coordinates	7200912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Br4 Fe O2 S7
Calculated formula	C14 H10 Br4 Fe O2 S7
SMILES	Br[Fe](Br)(Br)[Br-].S1C(SC2=C1OCCO2)=C1SC(C(=S)S1)=C1SC2=C(S1)CCC2
Title of publication	Antiferromagnetic ordering of the FeBr4− d-spins via strong π‒d interaction in a semiconducting EDT-CP-TTFVS·FeBr4 salt
Authors of publication	Shao, Xiangfeng; Yamaji, Yuhta; Sugimoto, Toyonari
Journal of publication	Journal of Materials Chemistry
Year of publication	2009
Journal volume	19
Journal issue	22
Pages of publication	3688
a	7.614 ± 0.0015 Å
b	9.4388 ± 0.0018 Å
c	17.891 ± 0.004 Å
α	101.101 ± 0.004°
β	95.706 ± 0.004°
γ	107.744 ± 0.004°
Cell volume	1184.4 ± 0.4 Å³
Cell temperature	298.1 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 significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71075 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.	7200912.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7200912.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200912.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200912.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' ) &	7200912.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200912.cif