Crystallography Open Database

Information card for entry 4087749

Preview

Coordinates	4087749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H85 F3 N2 Ni2 O3 P4 S
Calculated formula	C65 H85 F3 N2 Ni2 O3 P4 S
SMILES	[Ni]123[P](c4c(c5c[n]([Ni]678[P](C(C)C)(c9c(c%10c[nH+]c[c]7([cH]8%10)c7ccccc7[P]6(C(C)C)C(C)C)cccc9)C(C)C)c[c]2([cH]35)c2c([P]1(C(C)C)C(C)C)cccc2)cccc4)(C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.c1ccccc1
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	20.003 ± 0.003 Å
b	13.924 ± 0.002 Å
c	22.832 ± 0.004 Å
α	90°
β	99.777 ± 0.004°
γ	90°
Cell volume	6266.8 ± 1.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	8
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	0.0856
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
236978 (current)	2019-11-24	cif/ Adding structures of 4087749 via cif-deposit CGI script.	4087749.cif