Table 1: Crystallographic Data and Refinement Parameters for naphthalene-octafluoronaphthalene, 1.a

100 K 150 K 200 K 250 K
T, K 100.0(2) 150.0(1) 200.0(1) 250.0(1)
a, Å 7.3124(5) 7.3492(4) 7.3825(4) 7.4226(3)
b, Å 8.4324(5) 8.4440(3) 8.4651(4) 8.4850(3)
c, Å 12.4637(8) 12.5125(5) 12.5621(6) 12.6258(5)
β, ° 98.529(7) 98.694(4) 98.888(5) 99.102(4)
V, Å3 760.03(9) 767.56(6) 775.63(7) 785.16(5)
Dc, g cm-3 1.749 1.732 1.714 1.693
μ, mm-1 1.523 1.508 1.492 1.474
θ range, ° 6.12 - 74.03 6.04 - 73.55 6.07 - 73.90 6.04 - 73.86
Total reflections 4286 4364 4233 4385
Unique reflections (Rint) 1502 (0.0414) 1510 (0.0448) 1504 (0.0412) 1529 (0.0399)
Observed reflections [I > 2σ(I)] 1192 1196 1129 1174
Final R indices [I > 2σ(I)] R1 = 0.0445
wR2 = 0.1187
R1 = 0.0437
wR2 = 0.1127
R1 = 0.0462
wR2 = 0.1121
R1 = 0.0639
wR2 = 0.1494
R indices (all data) R1 = 0.0597
wR2 = 0.1298
R1 = 0.0600
wR2 = 0.1278
R1 = 0.0730
wR2 = 0.1306
R1 = 0.0792
wR2 = 0.1649
Weighting scheme bA, B 0.0784, 0.1209 0.0712, 0 0.0646, 0.1336 0.1177, 0
Max., min. Δρ (e Å3) 0.316, -0.416 0.296, -0.443 0.417, -0.424 0.505, -0764
Goodness of fit on F2 1.0372 1.0934 1.1089 1.0132

a Estimated standard deviations are given in parentheses. The data were collected using graphite monochromated Cu Kα radiation (λ = 1.54184 Å). C20H8F8 (M = 400.27 g mol-1): monoclinic, space group P21/c (no. 14), Z = 2, Z′ = 0.5.
bw = 1/[σ2(Fo2) + {A(Fo2+2Fc2)/3}2 + B(Fo2+2Fc2)/3]