Crystallography Open Database

Information card for entry 4132143

Preview

Coordinates	4132143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90.34 H60 F3 Fe4 N14.67 O7 S
Calculated formula	C90.336 H60 F3 Fe4 N14.668 O7 S
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	40.403 ± 0.004 Å
b	17.5931 ± 0.0017 Å
c	25.468 ± 0.003 Å
α	90°
β	115.389 ± 0.006°
γ	90°
Cell volume	16355 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.03 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	0.1124
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for significantly intense reflections	0.2283
Weighted residual factors for all reflections included in the refinement	0.2541
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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