Crystallography Open Database

Information card for entry 4315641

Preview

Coordinates	4315641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 Cl3 Co N5 O3.5
Calculated formula	C31 H40 Cl3 Co N5 O2.5
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	14.5658 ± 0.0003 Å
b	14.8438 ± 0.0003 Å
c	18.4793 ± 0.0004 Å
α	107.348 ± 0.001°
β	105.842 ± 0.001°
γ	96.43 ± 0.001°
Cell volume	3586.56 ± 0.13 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	0.0642
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4315641.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315641.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315641.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' ) &	4315641.cif
8797	2011-02-08	../uploads/cif-deposit/cod/cif Adding structures of 4315641 via cif-deposit CGI script.	4315641.cif