Crystallography Open Database

Information card for entry 4132476

Preview

Coordinates	4132476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H54 Cu2 F6 Fe4 N12 O10 P S4
Calculated formula	C58 H54 Cu2 F6 Fe4 N12 O10 P S4
Title of publication	Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process.
Authors of publication	Sil, Debangsu; Martinez, Zachary; Ding, Shengda; Bhuvanesh, Nattamai; Darensbourg, Donald J.; Hall, Michael B.; Darensbourg, Marcetta Y.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	31
Pages of publication	9904 - 9911
a	19.4349 ± 0.0007 Å
b	11.9765 ± 0.0004 Å
c	14.9472 ± 0.0005 Å
α	90°
β	91.307 ± 0.002°
γ	90°
Cell volume	3478.2 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	9
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	0.0687
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.1526
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242449 (current)	2019-11-26	cif/ Adding structures of 4132476 via cif-deposit CGI script.	4132476.cif