Crystallography Open Database

Information card for entry 1548079

Preview

Coordinates	1548079.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Zn11Et10O4(DPPA)4
Formula	C68 H90 O12 P4 Zn11
Calculated formula	C68 H90 O12 P4 Zn11
SMILES	[Zn]123[O]45[Zn](CC)[O]16[Zn]1(CC)[O]7=P(c8ccccc8)(c8ccccc8)[O]8[Zn]4(CC)[O]4=P(c9ccccc9)(c9ccccc9)[O]9[Zn]5(CC)[O]5=P(c%10ccccc%10)(c%10ccccc%10)[O]%10[Zn]6(CC)[O](=P(c6ccccc6)(c6ccccc6)[O]1[Zn]7(CC)[O]13[Zn]48CC)[Zn]%10(CC)[O]2([Zn]1CC)[Zn]95CC
Title of publication	Simple phosphinate ligands access zinc clusters identified in the synthesis of zinc oxide nanoparticles
Authors of publication	Sebastian D. Pike; Edward R. White; Milo S. P. Shaffer; Charlotte K. Williams
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	13008
a	27.6082 ± 0.0004 Å
b	23.0173 ± 0.0004 Å
c	24.3319 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	15462.1 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for all reflections	0.0767
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	0.9947
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
203262 (current)	2017-11-17	cif/ Adding structures of 1548079 via cif-deposit CGI script.	1548079.cif