Crystallography Open Database

Information card for entry 4132142

Preview

Coordinates	4132142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91.07 H66.15 Cl6.15 F6 Fe4 N12 O12 S2
Calculated formula	C91.075 H66.15 Cl6.15 F6 Fe4 N12 O12 S2
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	14.4988 ± 0.0005 Å
b	45.032 ± 0.002 Å
c	14.6559 ± 0.0007 Å
α	90°
β	106.58 ± 0.002°
γ	90°
Cell volume	9171.1 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.97 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.1018
Weighted residual factors for significantly intense reflections	0.2745
Weighted residual factors for all reflections included in the refinement	0.2913
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4132142.cif