Crystallography Open Database

Information card for entry 1564612

Preview

Coordinates	1564612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H37.5 As Br F0.5 Fe N O3 S
Calculated formula	C51 H37.5 As Br F0.5 Fe N O3 S
Title of publication	Scaffold-based [Fe]-hydrogenase model: H<sub>2</sub> activation initiates Fe(0)-hydride extrusion and non-biomimetic hydride transfer.
Authors of publication	Kerns, Spencer A.; Seo, Junhyeok; Lynch, Vincent M.; Shearer, Jason; Goralski, Sean T.; Sullivan, Eileen R.; Rose, Michael J.
Journal of publication	Chemical science
Year of publication	2021
Journal volume	12
Journal issue	38
Pages of publication	12838 - 12846
a	9.5758 ± 0.0002 Å
b	11.0583 ± 0.0002 Å
c	19.9278 ± 0.0003 Å
α	92.631 ± 0.002°
β	94.094 ± 0.002°
γ	91.383 ± 0.002°
Cell volume	2101.8 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
270409 (current)	2021-11-06	cif/ Updating files of 1564612, 1564613, 1564614 Original log message: Adding full bibliography for 1564612--1564614.cif.	1564612.cif
269092	2021-09-11	cif/ Adding structures of 1564612, 1564613, 1564614 via cif-deposit CGI script.	1564612.cif