Crystallography Open Database

Information card for entry 4106679

Preview

Coordinates	4106679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.25 H91.25 N8 Na2 Zn2
Calculated formula	C38.25 H91.25 N8 Na2 Zn2
Title of publication	Main Group Multiple C-H/N-H Bond Activation of a Diamine and Isolation of A Molecular Dilithium Zincate Hydride: Experimental and DFT Evidence for Alkali Metal-Zinc Synergistic Effects
Authors of publication	Ross Campbell; Daniel Cannon; Pablo García-Álvarez; Alan R. Kennedy; Robert E. Mulvey; Stuart D. Robertson; Jörg Saßmannshausen; Tell Tuttle
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13706 - 13717
a	14.0362 ± 0.0012 Å
b	19.075 ± 0.0014 Å
c	18.1701 ± 0.0014 Å
α	90°
β	93.665 ± 0.007°
γ	90°
Cell volume	4854.9 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	0.944
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178812 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106679.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106679.cif
53484	2012-04-20	cif/ Adding structures of 4106679 via cif-deposit CGI script.	4106679.cif