Crystallography Open Database

Information card for entry 1514939

Preview

Coordinates	1514939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H63 Fe3 N9
Calculated formula	C68 H63 Fe3 N9
SMILES	[Fe]12345([Fe]6789([Fe]%10%11%121([N]6(CC(C)(C[N]2%10c1ccccc1[N]4%12c1ccccc1)C[N]37c1ccccc1[N]59c1ccccc1)c1ccccc1[N]8%11c1ccccc1)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Modulation of magnetic behavior via ligand-field effects in the trigonal clusters (PhL)Fe3L3 (L = thf, py, PMe2Ph)
Authors of publication	Eames, Emily V.; Harris, T. David; Betley, Theodore A.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	407
a	11.8394 ± 0.0018 Å
b	13.037 ± 0.002 Å
c	19.508 ± 0.003 Å
α	73.852 ± 0.003°
β	86.214 ± 0.003°
γ	75.811 ± 0.003°
Cell volume	2804 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514939.cif
110823	2014-04-20	cif/ Adding structures of 1514937, 1514938, 1514939, 1514940, 1514941, 1514942, 1514943 via cif-deposit CGI script.	1514939.cif