Crystallography Open Database

Information card for entry 4312514

Preview

Coordinates	4312514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H42 Cl2 Mn N4 O12
Calculated formula	C34 H42 Cl2 Mn N4 O12
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
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	13.5366 ± 0.0002 Å
b	16.8549 ± 0.0002 Å
c	17.4487 ± 0.0003 Å
α	90°
β	104.916 ± 0.0005°
γ	90°
Cell volume	3846.92 ± 0.1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4312514.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312514.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312514.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' ) &	4312514.cif
5527	2011-01-05	../uploads/cif-deposit/cod/cif Adding structures of 4312514 via cif-deposit CGI script.	4312514.cif