Crystallography Open Database

Information card for entry 4088280

Preview

Coordinates	4088280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H72 Cl2 Ni2 O P4 Si2
Calculated formula	C48 H72 Cl2 Ni2 O P4 Si2
SMILES	[Ni]12([P](c3c([Si]2(O[Si]24[Ni]([P](C(C)C)(c5c4cccc5)C(C)C)([P](c4c2cccc4)(C(C)C)C(C)C)Cl)c2ccccc2[P]1(C(C)C)C(C)C)cccc3)(C(C)C)C(C)C)Cl
Title of publication	A Ni0(η2-(Si‒H))(η2-H2) Complex That Mediates Facile H Atom Exchange between Two σ-Ligands
Authors of publication	Connor, Bridget A.; Rittle, Jonathan; VanderVelde, David; Peters, Jonas C.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	5
Pages of publication	686
a	12.5767 ± 0.0003 Å
b	23.3624 ± 0.0006 Å
c	17.9385 ± 0.0005 Å
α	90°
β	104.617 ± 0.001°
γ	90°
Cell volume	5100.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
237436 (current)	2019-11-24	cif/ Adding structures of 4088280, 4088281 via cif-deposit CGI script.	4088280.cif