Crystallography Open Database

Information card for entry 4077284

Preview

Coordinates	4077284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H58 B Ni P3
Calculated formula	C61 H58 B Ni P3
SMILES	[Ni]1234([P](c5ccccc5)(c5ccccc5)CC[P]1(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)[CH2]=[CH]3C4.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Basicities of Nickel and Allyl in [Ni(η3-C3H5)(PhP(CH2CH2PPh2)2]+and Comparison of the Effects of Allyl and Methyl on the Basicity of Nickel
Authors of publication	Clegg, William; Cropper, Graham; Henderson, Richard A.; Strong, Christopher; Parkinson, Benjamin
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	12
Pages of publication	2579
a	11.85 ± 0.0005 Å
b	14.2338 ± 0.0006 Å
c	15.95 ± 0.0007 Å
α	80.287 ± 0.002°
β	69.588 ± 0.002°
γ	80.221 ± 0.002°
Cell volume	2467.22 ± 0.19 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178661 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/72.	4077284.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077284.cif
54276	2012-04-24	cif/ Adding structures of 4077284 via cif-deposit CGI script.	4077284.cif