Crystallography Open Database

Information card for entry 4316431

Preview

Coordinates	4316431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H38 Cl9 Fe N4 Sb
Calculated formula	C33 H38 Cl9 Fe N4 Sb
Title of publication	Structural and Magnetic Effects of meso-Substitution in Alkyl-Substituted Metalloporphyrinate π-Cation Radicals: Characterization of [Fe(TalkylP.)(Cl)]SbCl6 (alkyl = ethyl andn-propyl)
Authors of publication	Ming Li; Teresa J. Neal; Graeme R. A. Wyllie; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8078 - 8085
a	10.0407 ± 0.0001 Å
b	14.4882 ± 0.0006 Å
c	15.7601 ± 0.0009 Å
α	111.079 ± 0.005°
β	103.848 ± 0.007°
γ	101.504 ± 0.005°
Cell volume	1971.2 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0571
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179244 (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 4/31/64.	4316431.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316431.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316431.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' ) &	4316431.cif
9629	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316431 via cif-deposit CGI script.	4316431.cif