Crystallography Open Database

Information card for entry 4132139

Preview

Coordinates	4132139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60.51 H40.06 Cl1.01 F9 Fe3 N6 O12 S3
Calculated formula	C60.5053 H40.06 Cl1.0106 F9 Fe3 N6 O12 S3
Title of publication	A Thermodynamic Model for Redox-Dependent Binding of Carbon Monoxide at Site-Differentiated, High Spin Iron Clusters.
Authors of publication	Arnett, Charles H.; Chalkley, Matthew J.; Agapie, Theodor
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	16
Pages of publication	5569 - 5578
a	12.5224 ± 0.0006 Å
b	12.8854 ± 0.0006 Å
c	21.9843 ± 0.0011 Å
α	93.576 ± 0.002°
β	103.138 ± 0.002°
γ	118.4 ± 0.0018°
Cell volume	2977.9 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
242181 (current)	2019-11-26	cif/ Adding structures of 4132139, 4132140, 4132141, 4132142, 4132143, 4132144 via cif-deposit CGI script.	4132139.cif