Crystallography Open Database

Information card for entry 1514942

Preview

Coordinates	1514942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H74 Fe3 N6 O4.75
Calculated formula	C60 H74 Fe3 N6 O4.75
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	21.1077 ± 0.0018 Å
b	15.5695 ± 0.0013 Å
c	33.842 ± 0.003 Å
α	90°
β	98.773 ± 0.006°
γ	90°
Cell volume	10991.6 ± 1.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1473
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
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.	1514942.cif
110823	2014-04-20	cif/ Adding structures of 1514937, 1514938, 1514939, 1514940, 1514941, 1514942, 1514943 via cif-deposit CGI script.	1514942.cif