ITH: XPD Pattern

Framework Type ITH

Powder Diffraction Pattern for ITQ-13

Input Parameters

	Wavelength:	or
	2θ range:	° - °
	Step size:	°2θ
	Polarization factor:
	Background:
	Reference peak is	highest peak in 2θ range
		peak closest to °2θ
		reflection (hkl)
	scaled to
	Intensity axis:	-

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:	A m m 2	(# 38)
	Cell parameters:	a = 12.525 Å	b = 11.391Å	c = 22.053 Å
		α = 90°	β = 90°	γ = 90 °
	Chemical Formula	\|(HM+2)₂ F₄\| [Si₅₆O₁₁₂]-ITH HM+2 = C₁₂H₃₀N₂⁺² = hexamethonium ion = trimethyl-[6-(trimethylazaniumyl)hexyl]azanium SMILES: C[N+](C)(C)CCCCCC[N+](C)(C)C Images: stick or 3D
	Refinement:	X-ray single crystal refinement, R_F = 0.08, wRF² = 0.21

Reference:

Corma, A., Puche, M., Rey, F., Sankar, G. and Teat, S.J.
Angew. Chem. Int. Ed., 42, 1156-1159 (2003)

Atomic Coordinates:
	Atom	Form Factor	x	y	z	PP	B(iso)
	Si1	Si	-0.5	0.362	0.85983	1	1.17
	Si2	Si	-0.1211	0.3668	0.71695	1	1.74
	Si3	Si	-0.308	0.2481	0.65152	1	1.71
	Si4	Si	-0.5	0.3612	0.72121	1	1.27
	Si5	Si	-0.1215	0.3673	0.85519	1	1.22
	Si6	Si	-0.3063	0.28	0.40547	1	2.06
	Si7	Si	-0.3789	0.3654	0.53118	1	1.97
	Si8	Si	-0.3744	0.5	0.18498	1	1.45
	Si9	Si	-0.374	0.5	0.32722	1	1.93
	O1	O	-0.3177	0.3857	0.3549	1	2.83
	O2	O	-0.3632	0.5	0.553	1	2.13
	O3	O	-0.3114	0.3378	0.4708	1	2.91
	O4	O	-0.3979	0.3132	0.6891	1	3.68
	O5	O	-0.1503	0.5	0.873	1	1.49
	O6	O	0	0.3346	0.8724	1	1.23
	O7	O	-0.3159	0.2876	0.5818	1	3.47
	O8	O	-0.1917	0.2821	0.6731	1	2.87
	O9	O	-0.3204	0.1104	0.6531	1	3.47
	O10	O	-0.1526	0.3364	0.7858	1	1.61
	O11	O	-0.5	0.3252	0.5327	1	3.71
	O12	O	-0.1919	0.2211	0.3964	1	2.27
	O13	O	-0.5	0.5	0.864	1	2.29
	O14	O	0	0.3289	0.6996	1	2.45
	O15	O	-0.6038	0.3132	0.8922	1	3.4
	O16	O	-0.3573	0.5	0.2525	1	2.29
	O17	O	-0.5	0.5	0.7174	1	2.84
	O18	O	-0.5	0.3203	0.7903	1	2.16
	O19	O	-0.1501	0.5	0.6985	1	1.71
	O20	O	-0.5	0.5	0.1715	1	2.84
	O21	O	-0.5	0.5	0.3394	1	2.29
	F1	F	0	0	0.2861	1	1.89
	F2	F	-0.446	0.439	0.472	0.25	5.68
	N1	N	0	0.5	0.4922	1	3.63
	C1	C	0.054	0.517	0.429	0.25	3.79
	H1A	H	0.112	0.4587	0.4239	0.25	4.58
	H1B	H	0.0859	0.5964	0.4266	0.25	4.58
	C2	C	-0.0307	0.501	0.3774	0.5	4.58
	H2A	H	-0.0758	0.4316	0.3854	0.25	5.45
	H2B	H	-0.0774	0.5713	0.3749	0.25	5.45
	C3	C	0.034	0.485	0.3159	0.25	4.18
	H3A	H	0.0714	0.4081	0.316	0.25	4.97
	H3B	H	0.0887	0.5476	0.312	0.25	4.97
	C4	C	-0.045	0.491	0.2621	0.25	3.79
	H4A	H	-0.0951	0.4242	0.2643	0.25	4.5
	H4B	H	-0.0865	0.5647	0.2644	0.25	4.5
	C5	C	0.018	0.487	0.201	0.25	3.39
	H5A	H	0.0811	0.539	0.2034	0.25	4.11
	H5B	H	0.0438	0.4057	0.1936	0.25	4.11
	C6	C	-0.0545	0.526	0.1486	0.25	3.71
	H6A	H	-0.0694	0.6106	0.1522	0.25	4.42
	H6B	H	-0.1233	0.483	0.151	0.25	4.42
	N2	N	0	0.5	0.0864	1	4.74
	C11	C	0.083	0.544	0.5412	0.25	4.97
	H11A	H	0.094	0.6287	0.5364	0.25	7.42
	H11B	H	0.1507	0.5028	0.5357	0.5	7.42
	H11C	H	0.0548	0.528	0.5818	0.25	7.42
	C12	C	-0.014	0.3647	0.503	0.25	2.76
	H12A	H	-0.0648	0.333	0.4733	0.25	4.18
	H12B	H	-0.0416	0.3513	0.544	0.25	4.18
	H12C	H	0.0549	0.3254	0.4984	0.25	4.18
	C13	C	-0.1085	0.561	0.505	0.25	3.55
	H13A	H	-0.1614	0.535	0.4753	0.25	5.29
	H13B	H	-0.0997	0.6462	0.5025	0.25	5.29
	H13C	H	-0.1329	0.5398	0.546	0.25	5.29
	C21	C	-0.08	0.536	0.0352	0.25	5.92
	H21A	H	-0.0487	0.5183	-0.0045	0.25	8.84
	H21B	H	-0.0947	0.6205	0.0379	0.25	8.84
	H21C	H	-0.1468	0.4923	0.04	0.25	8.84
	C22	C	0.023	0.3671	0.0813	0.25	3.32
	H22A	H	0.0753	0.3443	0.1122	0.25	5.05
	H22B	H	0.052	0.3497	0.0409	0.25	5.05
	H22C	H	-0.0431	0.3229	0.0874	0.25	5.05
	C23	C	0.1033	0.572	0.0799	0.25	5.76
	H23A	H	0.153	0.5502	0.1124	0.25	8.61
	H23B	H	0.0867	0.6557	0.0827	0.25	8.61
	H23C	H	0.1361	0.5552	0.0405	0.25	8.61
	O1W	O	-0.3793	0.1351	0.5421	0.5	3.32