Crystallography Open Database

Information card for entry 4314670

Preview

Coordinates	4314670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H41 Br4 Fe2 N5 P2
Calculated formula	C34 H41 Br4 Fe2 N5 P2
SMILES	Br[Fe](Br)(Br)[Br-].[Fe]12([P](CC[NH2]1)(c1ccccc1)c1ccccc1)([P](CC[NH2]2)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.N#CC
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	15.4373 ± 0.0004 Å
b	15.6291 ± 0.0005 Å
c	18.2926 ± 0.0004 Å
α	90°
β	106.272 ± 0.0015°
γ	90°
Cell volume	4236.7 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 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	0.0824
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4314670.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314670.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314670.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' ) &	4314670.cif
7813	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314670 via cif-deposit CGI script.	4314670.cif