****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050194 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.050 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 22.9952 3.872730 1 1 1 2 22.9930 3.873096 -0.0022 -0.000366 25.9149 3.441803 0 0 2 2 25.9238 3.440635 0.0089 0.001169 28.1929 3.168171 1 0 2 2 28.1968 3.167740 0.0039 0.000431 29.1355 3.067605 1 2 0 2 29.1358 3.067571 0.0003 0.000035 31.9697 2.801398 1 2 1 2 31.9652 2.801785 -0.0045 -0.000388 32.3047 2.773062 1 1 2 2 32.3018 2.773306 -0.0029 -0.000244 33.1329 2.705509 3 0 0 2 33.1350 2.705343 0.0021 0.000166 34.1894 2.624160 2 0 2 2 34.1872 2.624322 -0.0022 -0.000162 35.6803 2.517698 3 0 1 2 35.6795 2.517754 -0.0008 -0.000056 39.3708 2.289478 1 2 2 2 39.3672 2.289679 -0.0036 -0.000201 40.0712 2.251010 3 1 0 2 40.0717 2.250981 0.0005 0.000029 40.6906 2.218121 2 2 1 2 40.6954 2.217869 0.0048 0.000252 43.9675 2.059914 1 1 3 2 43.9618 2.060167 -0.0057 -0.000253 46.9338 1.936263 2 2 2 2 46.9265 1.936548 -0.0073 -0.000285 48.3290 1.883516 3 1 2 2 48.3249 1.883668 -0.0041 -0.000152 49.6346 1.836935 1 2 3 2 49.6329 1.836993 -0.0017 -0.000058 50.8099 1.797125 2 3 1 2 50.8042 1.797312 -0.0057 -0.000187 51.6068 1.771204 4 1 0 2 51.6112 1.771063 0.0044 0.000142 52.3458 1.747901 4 0 2 2 52.3511 1.747737 0.0053 0.000164 53.2533 1.720205 0 0 4 2 53.2496 1.720317 -0.0037 -0.000112 56.1663 1.637617 2 3 2 2 56.1693 1.637538 0.0030 0.000079 57.3496 1.606579 1 3 3 2 57.3490 1.606594 -0.0006 -0.000015 60.8012 1.523300 3 3 1 2 60.8063 1.523185 0.0051 0.000115 64.1367 1.451826 3 0 4 2 64.1443 1.451673 0.0076 0.000153 64.4496 1.445525 2 3 3 2 64.4451 1.445616 -0.0045 -0.000091 72.7427 1.299692 2 5 0 2 72.7483 1.299605 0.0056 0.000087 75.7264 1.255688 1 2 5 2 75.7276 1.255671 0.0012 0.000018 77.2944 1.234065 4 1 4 2 77.2994 1.233998 0.0050 0.000067 83.8636 1.153253 3 4 3 2 83.8564 1.153333 -0.0072 -0.000080 89.0783 1.098698 5 3 2 2 89.0755 1.098726 -0.0028 -0.000027 rmse = 0.00005271241 A = 9.3715(2) B = 9.3715(2) C = 6.8812(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 523.38(2)