****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040169 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.047 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.3170 8.606067 1 1 0 2 10.3268 8.597861 0.0098 0.008206 14.6018 6.080764 2 0 0 2 14.6046 6.079606 0.0028 0.001158 20.1299 4.417705 2 1 1 2 20.1400 4.415504 0.0101 0.002201 20.6933 4.298409 2 2 0 2 20.6908 4.298930 -0.0025 -0.000521 23.1594 3.845048 3 1 0 2 23.1592 3.845080 -0.0002 -0.000033 24.9486 3.572685 3 0 1 2 24.9488 3.572661 0.0002 0.000023 25.7559 3.462299 1 1 2 2 25.7551 3.462400 -0.0008 -0.000102 29.0143 3.079826 2 3 1 2 29.0108 3.080191 -0.0035 -0.000365 29.4052 3.039702 4 0 0 2 29.4042 3.039803 -0.0010 -0.000101 31.2390 2.865051 3 3 0 2 31.2289 2.865954 -0.0101 -0.000903 31.5209 2.840030 2 2 2 2 31.5231 2.839833 0.0022 0.000196 32.6188 2.746764 1 4 1 2 32.6078 2.747666 -0.0110 -0.000902 32.9680 2.718422 2 4 0 2 32.9623 2.718882 -0.0057 -0.000460 33.2424 2.696576 3 1 2 2 33.2427 2.696550 0.0003 0.000026 37.7338 2.384887 5 1 0 2 37.7382 2.384617 0.0044 0.000270 38.9121 2.315252 4 3 1 2 38.9135 2.315173 0.0014 0.000080 39.4580 2.284431 3 3 2 2 39.4595 2.284346 0.0015 0.000085 40.8837 2.207907 4 2 2 2 40.8867 2.207752 0.0030 0.000155 41.7558 2.163735 2 5 1 2 41.7585 2.163603 0.0027 0.000132 42.2122 2.141364 3 0 3 2 42.2162 2.141169 0.0040 0.000195 43.4033 2.085256 3 5 0 2 43.4026 2.085288 -0.0007 -0.000032 47.0206 1.932760 6 1 1 2 47.0238 1.932636 0.0032 0.000124 47.4410 1.916592 1 4 3 2 47.4409 1.916597 -0.0001 -0.000005 48.1185 1.891151 0 0 4 2 48.1134 1.891340 -0.0051 -0.000190 49.9380 1.826360 3 5 2 2 49.9432 1.826180 0.0052 0.000180 51.8682 1.762779 3 6 1 2 51.8706 1.762701 0.0024 0.000077 53.2699 1.719610 7 1 0 2 53.2712 1.719572 0.0013 0.000038 54.4030 1.686410 4 6 0 2 54.4110 1.686179 0.0080 0.000231 56.4169 1.630843 2 7 1 2 56.4138 1.630924 -0.0031 -0.000081 57.3816 1.605674 4 0 4 2 57.3737 1.605877 -0.0079 -0.000203 58.9608 1.566343 1 6 3 2 58.9540 1.566507 -0.0068 -0.000164 61.0761 1.517022 5 4 3 2 61.0789 1.516960 0.0028 0.000062 63.1951 1.471121 3 7 2 2 63.2043 1.470928 0.0092 0.000193 67.2240 1.392345 2 7 3 2 67.2164 1.392483 -0.0076 -0.000138 68.2473 1.373925 8 2 2 2 68.2525 1.373833 0.0052 0.000092 69.0805 1.359363 8 4 0 2 69.0760 1.359441 -0.0045 -0.000078 69.7293 1.348284 6 2 4 2 69.7299 1.348275 0.0006 0.000009 71.1656 1.324539 5 6 3 2 71.1543 1.324721 -0.0113 -0.000182 73.7164 1.284851 4 3 5 2 73.7264 1.284701 0.0100 0.000150 rmse = 0.00006186332 A = 12.1592(3) B = 12.1592(3) C = 7.5653(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1118.51(5)