Crystallography Open Database

Information card for entry 4087745

Preview

Coordinates	4087745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H45 B2 F8 N3 Ni O P2
Calculated formula	C32 H45 B2 F8 N3 Ni O P2
SMILES	[Ni]12([P](c3c(C4=CN(C=C(C24)c2c([P]1(C(C)C)C(C)C)cccc2)C)cccc3)(C(C)C)C(C)C)N=O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
Title of publication	Tuning of Metal Complex Electronics and Reactivity by Remote Lewis Acid Binding to π-Coordinated Pyridine Diphosphine Ligands
Authors of publication	Horak, Kyle T.; VanderVelde, David G.; Agapie, Theodor
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4753
a	11.4094 ± 0.0004 Å
b	11.4298 ± 0.0004 Å
c	30.323 ± 0.0012 Å
α	92.462 ± 0.001°
β	100.545 ± 0.002°
γ	107.826 ± 0.002°
Cell volume	3680.2 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.11 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.2035
Weighted residual factors for all reflections included in the refinement	0.2142
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4087745.cif
236971	2019-11-24	cif/ Adding structures of 4087745 via cif-deposit CGI script.	4087745.cif