RWY: XPD Pattern

Framework Type RWY

Powder Diffraction Pattern for UCR-20 - GaGeS - TAEA

Input Parameters

Peak shape
	Pseudo-Voigt: (1-n)Gaussian + n Lorentzian
	FWHM = sqrt (U + V tan θ + W tan²θ)
	Mixing parameter (n):		%
	Peak range:		FWHM
	Peak width:
		set UVW at:	U = V = W =
		Calculate UVW such that	FWHM = at °2θ
			FWHM = at °2θ
			FWHM = at °2θ

Select Output

List hkl and intensity

List powder pattern

plot powder pattern

Crystal Data
	Space Group:	I -4 3 m	(# 217)
	Cell parameters:	a = 20.9352 Å	b = 20.9352Å	c = 20.9352 Å
		α = 90°	β = 90°	γ = 90 °
	Chemical Formula	\|(TAEA)₁₆\| [Ga₃₂Ge₁₆S₉₆]-RWY TAEA = C₆H₁₈N₄ = tris(2-aminoethyl)amine = N',N'-bis(2-aminoethyl)ethane-1,2-diamine SMILES: C(CN(CCN)CCN)N Images: stick or 3D
	Refinement:	X-ray single crystal refinement, R_F = 0.072, wRF² = 0.23

Reference:

Zheng, N., Bu, X., Wang, B. and Feng, P.
Science, 298, 2366-2369 (2002)