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 |