Crystallography Open Database

Information card for entry 1514943

Preview

Coordinates	1514943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H69 Fe3 N6 P3
Calculated formula	C65 H69 Fe3 N6 P3
SMILES	[Fe]12345([Fe]6789([Fe]%10%11%121([P](C)(C)c1ccccc1)[N]6(CC(C)(C[N]2%10c1ccccc1[N]4%12c1ccccc1)C[N]37c1ccccc1[N]59c1ccccc1)c1ccccc1[N]8%11c1ccccc1)[P](C)(C)c1ccccc1)[P](C)(C)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	12.403 ± 0.003 Å
b	20.06 ± 0.004 Å
c	22.036 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5483 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1384
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1514943.cif
110823	2014-04-20	cif/ Adding structures of 1514937, 1514938, 1514939, 1514940, 1514941, 1514942, 1514943 via cif-deposit CGI script.	1514943.cif