Crystallography Open Database

Information card for entry 4134744

Preview

Coordinates	4134744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.88 H51.66 Ni P2 S Si
Calculated formula	C38.884 H51.652 Ni P2 S Si
Title of publication	H<sub>2</sub> Evolution from a Thiolate-Bound Ni(III) Hydride.
Authors of publication	Gu, Nina X.; Oyala, Paul H.; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	17
Pages of publication	7827 - 7835
a	19.6982 ± 0.0013 Å
b	18.6978 ± 0.0013 Å
c	20.3197 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	7484 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.03 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251440 (current)	2020-05-04	cif/ Updating files of 4134744, 4134745, 4134746, 4134747, 4134748, 4134749 Original log message: Adding full bibliography for 4134744--4134749.cif.	4134744.cif
250926	2020-04-18	cif/ Adding structures of 4134744, 4134745, 4134746, 4134747, 4134748, 4134749 via cif-deposit CGI script.	4134744.cif