Crystallography Open Database

Information card for entry 4129961

Preview

Coordinates	4129961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C192.99 H160.09 F12 Fe8 N29.4 O24.67 S4
Calculated formula	C192.99 H160.092 F12 Fe8 N29.404 O24.676 S4
Title of publication	Intramolecular C-H and C-F Bond Oxygenation Mediated by a Putative Terminal Oxo Species in Tetranuclear Iron Complexes.
Authors of publication	de Ruiter, Graham; Thompson, Niklas B.; Takase, Michael K.; Agapie, Theodor
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	5
Pages of publication	1486 - 1489
a	24.3192 ± 0.0013 Å
b	30.6264 ± 0.0016 Å
c	24.9005 ± 0.0014 Å
α	90°
β	95.8456 ± 0.0017°
γ	90°
Cell volume	18449.7 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1263
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.2051
Weighted residual factors for all reflections included in the refinement	0.244
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
240575 (current)	2019-11-25	cif/ Adding structures of 4129959, 4129960, 4129961, 4129962, 4129963 via cif-deposit CGI script.	4129961.cif