Crystallography Open Database

Information card for entry 1566366

Preview

Coordinates	1566366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H87.79 Cl4 Fe2 N12 O24.9
Calculated formula	C62 H87.792 Cl4 Fe2 N12 O24.896
Title of publication	Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [FeIV2(μ-O)<sub>2</sub>] diamond core relevant to the chemistry of sMMOH.
Authors of publication	Rohde, Gregory T.; Xue, Genqiang; Que, Jr, Lawrence
Journal of publication	Faraday discussions
Year of publication	2022
Journal volume	234
Journal issue	0
Pages of publication	109 - 128
a	11.684 ± 0.0013 Å
b	13.345 ± 0.0015 Å
c	25.013 ± 0.003 Å
α	75.152 ± 0.001°
β	84.913 ± 0.001°
γ	87.753 ± 0.001°
Cell volume	3754.5 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1018
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
275782 (current)	2022-06-06	cif/ Updating files of 1566366, 1566367, 1566368 Original log message: Adding full bibliography for 1566366--1566368.cif.	1566366.cif
272997	2022-02-17	cif/ Adding structures of 1566366, 1566367, 1566368 via cif-deposit CGI script.	1566366.cif