Crystallography Open Database

Information card for entry 4114151

Preview

Coordinates	4114151.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tripotassium [bis-{2,4-bis-((1'-methyl-1'-phenyl)methyl) -6-(N,N-bis-(carboxymethyl)-aminomethyl)phenolato} -bis-(ν-carbonato)potassium(I)diiron(III)] 6(water) 2(ethanol) solvate
Formula	C64 H84 Fe2 K4 N2 O24
Calculated formula	C64 H60 Fe2 K4 N2 O24
Title of publication	Cation-π Binding of an Alkali Metal Ion by Pendant α,α-Dimethylbenzyl Groups within a Dinuclear Iron(III) Structural Unit
Authors of publication	Wolfgang Schmitt; Christopher E. Anson; Jonathan P. Hill; Annie K. Powell
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11142 - 11143
a	10.0026 ± 0.0006 Å
b	16.3913 ± 0.0012 Å
c	21.9296 ± 0.0016 Å
α	78.662 ± 0.009°
β	76.825 ± 0.008°
γ	76.132 ± 0.008°
Cell volume	3360.2 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1623
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	0.73
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
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114151.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114151.cif
67434	2012-09-26	cif/ Adding structures of 4114151 via cif-deposit CGI script.	4114151.cif