Crystallography Open Database

Information card for entry 4087758

Preview

Coordinates	4087758.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NiBr2dppe
Formula	C28 H28 Br2 Cl4 Ni P2
Calculated formula	C28 H28 Br2 Cl4 Ni P2
SMILES	C1C[P](c2ccccc2)(c2ccccc2)[Ni]([P]1(c1ccccc1)c1ccccc1)(Br)Br.C(Cl)Cl.C(Cl)Cl
Title of publication	Halogen Photoelimination from Monomeric Nickel(III) Complexes Enabled by the Secondary Coordination Sphere
Authors of publication	Hwang, Seung Jun; Anderson, Bryce L.; Powers, David C.; Maher, Andrew G.; Hadt, Ryan G.; Nocera, Daniel G.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4766
a	13.0802 ± 0.0011 Å
b	8.5935 ± 0.0007 Å
c	13.7616 ± 0.0012 Å
α	90°
β	97.517 ± 0.0014°
γ	90°
Cell volume	1533.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
255805 (current)	2020-09-02	cif/4 Fixing Z values and formulae	4087758.cif
236987	2019-11-24	cif/ Adding structures of 4087755, 4087756, 4087757, 4087758 via cif-deposit CGI script.	4087758.cif