Crystallography Open Database

Information card for entry 4326333

Preview

Coordinates	4326333.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonsk40
Chemical name	Ni(PONOP)Cl PPh4
Formula	C45 H59 B Cl N Ni O2 P2
Calculated formula	C45 H59 B Cl N Ni O2 P2
SMILES	[Ni]12([P](Oc3[n]1c(O[P]2(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)Cl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Reactivity of New Ni, Pd, and Pt 2,6-Bis(di-tert-butylphosphinito)pyridine Pincer Complexes
Authors of publication	Sabuj Kundu; William W. Brennessel; William D. Jones
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	9443 - 9453
a	16.3616 ± 0.001 Å
b	13.9083 ± 0.0008 Å
c	20.3935 ± 0.0013 Å
α	90°
β	112.401 ± 0.001°
γ	90°
Cell volume	4290.6 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.072
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179366 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/63.	4326333.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326333.cif
48497	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4326333 via cif-deposit CGI script.	4326333.cif