Crystallography Open Database

Information card for entry 4132244

Preview

Coordinates	4132244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43.83 H62.62 Fe Li N2 O2 P2 S Si
Calculated formula	C43.834 H62.623 Fe Li N2 O2 P2 S Si
Title of publication	An S = <sup>1</sup>/<sub>2</sub> Iron Complex Featuring N<sub>2</sub>, Thiolate, and Hydride Ligands: Reductive Elimination of H<sub>2</sub> and Relevant Thermochemical Fe-H Parameters.
Authors of publication	Gu, Nina X.; Oyala, Paul H.; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	20
Pages of publication	6374 - 6382
a	19.3145 ± 0.0016 Å
b	13.0291 ± 0.0011 Å
c	35.412 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8911.4 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.03 K
Number of distinct elements	9
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
242244 (current)	2019-11-26	cif/ Adding structures of 4132243, 4132244, 4132245, 4132246, 4132247, 4132248 via cif-deposit CGI script.	4132244.cif