Crystallography Open Database

Information card for entry 4317182

Preview

Coordinates	4317182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H67 Cl Fe4 P3 S5
Calculated formula	C33 H67 Cl Fe4 P3 S5
SMILES	[Fe]12345([Fe]6789([Fe]%10%111([Fe]26([S]48)([S]5%10)([S]9%11)[P](C(C)C)(C(C)C)C(C)C)([S]37)[P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C)Sc1ccc(Cl)cc1
Title of publication	Stabilization of 3:1 Site-Differentiated Cubane-Type Clusters in the [Fe4S4]1+ Core Oxidation State by Tertiary Phosphine Ligation: Synthesis, Core Structural Diversity, and S= 1/2 Ground States
Authors of publication	Liang Deng; Amit Majumdar; Wayne Lo; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	11118 - 11126
a	14.096 ± 0.002 Å
b	19.807 ± 0.003 Å
c	17.396 ± 0.003 Å
α	90°
β	112.598 ± 0.002°
γ	90°
Cell volume	4484.1 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
179251 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/71.	4317182.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317182.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317182.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' ) &	4317182.cif
10694	2011-02-12	../uploads/cif-deposit/cod/cif Adding structures of 4317182 via cif-deposit CGI script.	4317182.cif