Crystallography Open Database

Information card for entry 4337470

Preview

Coordinates	4337470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H78 B3 F12 Fe2 N14 O7
Calculated formula	C55 H78 B3 F12 Fe2 N14 O7
Title of publication	Versatile reactivity of a solvent-coordinated diiron(II) compound: synthesis and dioxygen reactivity of a mixed-valent Fe(II)Fe(III) species.
Authors of publication	Majumdar, Amit; Apfel, Ulf-Peter; Jiang, Yunbo; Moënne-Loccoz, Pierre; Lippard, Stephen J.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	1
Pages of publication	167 - 181
a	12.8212 ± 0.0004 Å
b	17.5282 ± 0.0006 Å
c	17.7027 ± 0.0006 Å
α	73.288 ± 0.001°
β	76.65 ± 0.001°
γ	79.532 ± 0.001°
Cell volume	3678.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.111
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.2554
Weighted residual factors for all reflections included in the refinement	0.2771
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
179477 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/74.	4337470.cif
106393	2014-03-15	cif/ Adding structures of 4337459, 4337460, 4337461, 4337462, 4337463, 4337464, 4337465, 4337466, 4337467, 4337468, 4337469, 4337470 via cif-deposit CGI script.	4337470.cif