Crystallography Open Database

Information card for entry 4116267

Preview

Coordinates	4116267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 Li N2 O5 P2
Calculated formula	C30 H48 Li N2 O5 P2
Title of publication	One-Electron Reduction Product of a Biphosphinine Derivative and of Its Ni(0) Complex: Crystal Structure, EPR/ENDOR, and DFT Investigations on (tmbp).- and [Ni(tmbp)2].-
Authors of publication	Sylvie Choua; Helena Sidorenkova; Théo Berclaz; Michel Geoffroy; Patrick Rosa; Nicolas Mézailles; Louis Ricard; François Mathey; Pascal Le Floch
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	12227 - 12234
a	11.5316 ± 0.0006 Å
b	11.5497 ± 0.0005 Å
c	13.0148 ± 0.0004 Å
α	74.998 ± 0.003°
β	74.883 ± 0.003°
γ	72.182 ± 0.002°
Cell volume	1562.62 ± 0.12 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178933 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/62.	4116267.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116267.cif
70848	2013-01-05	cif/ Adding structures of 4116267 via cif-deposit CGI script.	4116267.cif