Crystallography Open Database

Information card for entry 4314671

Preview

Coordinates	4314671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H80 B2 F4 Fe N4 P2
Calculated formula	C58 H80 B2 F4 Fe N4 P2
SMILES	[Fe]123([P](CC=[N]2CC[N]3=CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
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	11.2526 ± 0.0004 Å
b	15.1535 ± 0.0005 Å
c	16.1628 ± 0.0005 Å
α	96.505 ± 0.002°
β	90.118 ± 0.002°
γ	90.36 ± 0.002°
Cell volume	2738.21 ± 0.16 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	4314671.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4314671.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314671.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314671.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' ) &	4314671.cif
7814	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314671 via cif-deposit CGI script.	4314671.cif