Hydrate - tetrahydrofuran
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 140 K, host lattice
_database_code_amcsd 0013157
CELL PARAMETERS: 17.1500 17.1500 17.1500 90.000 90.000 90.000
SPACE GROUP: Fd3m
X-RAY WAVELENGTH: 1.541838
Cell Volume: 5044.201
Density (g/cm3): 0.806
MAX. ABS. INTENSITY / VOLUME**2: 2.246937120
RIR: 0.907
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
8.93 30.81 9.9016 1 1 1 8
14.61 60.97 6.0634 2 2 0 12
17.15 100.00 5.1709 3 1 1 24
17.92 60.52 4.9508 2 2 2 8
20.72 32.03 4.2875 4 0 0 6
22.60 15.39 3.9345 3 3 1 24
25.44 17.35 3.5007 4 2 2 24
27.02 50.47 3.3005 5 1 1 24
27.02 14.09 3.3005 3 3 3 8
29.46 35.14 3.0317 4 4 0 12
30.85 85.74 2.8989 5 3 1 48
31.29 6.66 2.8583 4 4 2 24
33.03 19.91 2.7117 6 2 0 24
34.29 14.69 2.6154 5 3 3 24
34.70 1.03 2.5855 6 2 2 24
37.45 3.97 2.4015 5 5 1 24
40.40 7.39 2.2327 7 3 1 48
40.40 4.81 2.2327 5 5 3 24
42.15 1.30 2.1437 8 0 0 6
43.18 31.91 2.0952 7 3 3 24
44.84 44.99 2.0211 8 2 2 24
44.84 23.31 2.0211 6 6 0 12
45.82 9.65 1.9803 7 5 1 48
45.82 17.19 1.9803 5 5 5 8
46.14 1.04 1.9672 6 6 2 24
47.41 2.03 1.9174 8 4 0 24
48.35 1.97 1.8825 9 1 1 24
48.35 7.08 1.8825 7 5 3 48
48.66 6.47 1.8712 8 4 2 48
55.42 1.28 1.6580 9 5 1 48
57.64 3.00 1.5992 9 5 3 48
59.00 2.89 1.5656 10 4 2 48
62.19 1.51 1.4927 8 8 2 24
63.23 3.07 1.4706 10 6 0 24
64.01 1.40 1.4546 9 7 3 48
65.29 1.03 1.4292 8 8 4 24
66.05 4.49 1.4145 11 5 1 48
67.31 4.29 1.3910 12 2 2 24
67.31 6.56 1.3910 10 6 4 48
68.06 1.57 1.3775 11 5 3 48
68.06 2.50 1.3775 9 7 5 48
75.86 3.37 1.2541 13 3 3 24
77.05 1.77 1.2377 8 8 8 8
77.76 1.18 1.2281 11 7 5 48
78.95 4.71 1.2127 10 10 0 12
79.65 1.23 1.2037 13 5 3 48
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XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.