Crystallography Open Database

Information card for entry 4312515

Preview

Coordinates	4312515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H46 Cl2 Mn N4 O13
Calculated formula	C35 H46 Cl2 Mn N4 O13
SMILES	[Mn]12([OH]C)([OH]C)([OH]C)[n]3ccccc3C[N]1(Cc1[n]2c(ccc1)c1ccccc1)Cc1nc(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC
Title of publication	First Row Divalent Transition Metal Complexes of Aryl-Appended Tris((pyridyl)methyl)amine Ligands: Syntheses, Structures, Electrochemistry, and Hydroxamate Binding Properties
Authors of publication	Magdalena M. Makowska-Grzyska; Ewa Szajna; Crystal Shipley; Atta M. Arif; Michael H. Mitchell; Jason A. Halfen; Lisa M. Berreau
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	7472 - 7488
a	10.8211 ± 0.0002 Å
b	14.0027 ± 0.0003 Å
c	15.1617 ± 0.0004 Å
α	96.8521 ± 0.0008°
β	107.562 ± 0.0009°
γ	110.317 ± 0.0013°
Cell volume	1988.48 ± 0.08 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.072
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179164 (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 4/31/25.	4312515.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312515.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312515.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' ) &	4312515.cif
5528	2011-01-05	../uploads/cif-deposit/cod/cif Adding structures of 4312515 via cif-deposit CGI script.	4312515.cif