Crystallography Open Database

Information card for entry 4315643

Preview

Coordinates	4315643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H48 Cl2 Fe N6 O5
Calculated formula	C37 H48 Cl2 Fe N6 O5
Title of publication	Synthesis, Characterization, and Theoretical Studies of Metal Complexes Derived from the Chiral Tripyridyldiamine Ligand Bn-CDPy3
Authors of publication	Ahmed I. Abouelatta; Jason A. Sonk; Mirvat M. Hammoud; Danielle M. Zurcher; Joshua J. McKamie; H. Bernhard Schlegel; Jeremy J. Kodanko
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	5202 - 5211
a	9.4228 ± 0.0003 Å
b	15.1824 ± 0.0005 Å
c	15.2967 ± 0.0008 Å
α	114.517 ± 0.002°
β	97.436 ± 0.002°
γ	102.973 ± 0.002°
Cell volume	1878.1 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0614
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.1489
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179236 (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 4/31/56.	4315643.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315643.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315643.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' ) &	4315643.cif
8799	2011-02-08	../uploads/cif-deposit/cod/cif Adding structures of 4315643 via cif-deposit CGI script.	4315643.cif