Crystallography Open Database

Information card for entry 4088847

Preview

Coordinates	4088847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H44 Cl3 N Ni P2
Calculated formula	C30.5 H44 Cl3 N Ni P2
SMILES	[Ni]1(Cl)(Cl)[P@]2(CN(C[P@@]1(CCC2)C1CCCCC1)C(c1ccccc1)c1ccccc1)C1CCCCC1.[Ni]1(Cl)(Cl)[P@@]2(CN(C[P@]1(CCC2)C1CCCCC1)C(c1ccccc1)c1ccccc1)C1CCCCC1.ClCCl
Title of publication	Nickel Bis-Diphosphine Complexes: Controlling the Binding and Heterolysis of H2
Authors of publication	Stolley, Ryan M.; Darmon, Jonathan M.; Das, Parthapratim; Helm, Monte L.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	2965
a	26.415 ± 0.003 Å
b	10.9653 ± 0.001 Å
c	24.385 ± 0.002 Å
α	90°
β	104.646 ± 0.003°
γ	90°
Cell volume	6833.6 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0458
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
254835 (current)	2020-08-05	cif/4 Fixing Z values and formulae	4088847.cif
237853	2019-11-24	cif/ Adding structures of 4088841, 4088842, 4088843, 4088844, 4088845, 4088846, 4088847 via cif-deposit CGI script.	4088847.cif