Crystallography Open Database

Information card for entry 7712070

7712069 << 7712070 >> 7712071

Preview

Coordinates	7712070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 Br2.09 Cl1.91 Fe4 N2 S4
Calculated formula	C20 H32 Br2.093 Cl1.907 Fe4 N2 S4
Title of publication	Structural insight into halide-coordinated [Fe4S4XnY4−n]2− clusters (X, Y = Cl, Br, I) by XRD and Mössbauer spectroscopy
Authors of publication	Schüren, Andreas O.; Ridgway, Benjamin M.; Di Salvo, Florencia; Carella, Luca M.; Gramm, Verena K.; Metzger, Elisa; Doctorovich, Fabio; Rentschler, Eva; Schünemann, Volker; Ruschewitz, Uwe; Klein, Axel
Journal of publication	Dalton Transactions
Year of publication	2023
Journal volume	52
Journal issue	5
Pages of publication	1277 - 1290
a	12.8775 ± 0.0005 Å
b	14.714 ± 0.0006 Å
c	17.3223 ± 0.0007 Å
α	90°
β	95.142 ± 0.003°
γ	90°
Cell volume	3269 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
282621 (current)	2023-04-13	cod/ (saulius@tasmanijos-velnias) Fixing incorrectly parsed author names: codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; if ! [ -f $MRK ]; then ( set -x; crossref-get-biblio --doi $DOI > $MRK ) fi; head -v $MRK' codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; set -x; cif_filter --use-all-datablocks --biblio $MRK --fold-title --add-cif-header {} {} \| sponge {}' Commands and program versions: saulius@tasmanijos-velnias restore-biblio/ $ type codslave codslave is aliased to `mysql -u cod_reader -h sql.crystallography.net cod -e' saulius@tasmanijos-velnias restore-biblio/ $ type codid2file codid2file is /home/saulius/scripts/codid2file saulius@tasmanijos-velnias restore-biblio/ $ type cif_filter cif_filter is hashed (/usr/bin/cif_filter) saulius@tasmanijos-velnias restore-biblio/ $ cif_filter --version cod-tools version 2.10	7712070.cif
280260	2023-01-10	cif/ Adding structures of 7712068, 7712069, 7712070, 7712071, 7712072, 7712073, 7712074, 7712075 via cif-deposit CGI script.	7712070.cif