Crystallography Open Database

Information card for entry 4132245

Preview

Coordinates	4132245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51.96 H75.25 Fe Li N2 O6 P2 S Si
Calculated formula	C51.952 H75.251 Fe Li N2 O6.01 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	12.739 ± 0.003 Å
b	19.956 ± 0.004 Å
c	21.496 ± 0.004 Å
α	90°
β	105.629 ± 0.003°
γ	90°
Cell volume	5262.7 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 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	0.1343
Residual factor for significantly intense reflections	0.0943
Weighted residual factors for significantly intense reflections	0.2187
Weighted residual factors for all reflections included in the refinement	0.249
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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.	4132245.cif