Crystallography Open Database

Information card for entry 4314669

Preview

Coordinates	4314669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 Br2 Fe2 N2 P2 S2
Calculated formula	C40 H34 Br2 Fe2 N2 P2 S2
SMILES	C1C=[N]2c3ccccc3[S]3[Fe]452([P]1(c1ccccc1)c1ccccc1)[N](=CC[P]4(c1ccccc1)c1ccccc1)c1ccccc1[S]5[Fe]3(Br)Br
Title of publication	Template Synthesis of Iron(II) Complexes Containing Tridentate P-N-S, P-N-P, P-N-N, and Tetradentate P-N-N-P Ligands
Authors of publication	Paraskevi O. Lagaditis; Alexandre A. Mikhailine; Alan J. Lough; Robert H. Morris
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1094 - 1102
a	18.1997 ± 0.0007 Å
b	14.2222 ± 0.0004 Å
c	15.3805 ± 0.0006 Å
α	90°
β	109.704 ± 0.002°
γ	90°
Cell volume	3748 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
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	0.0784
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
179224 (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 4/31/46.	4314669.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314669.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314669.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' ) &	4314669.cif
7812	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314669 via cif-deposit CGI script.	4314669.cif