****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050278 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.036 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.3272 6.192529 1 0 1 2 14.3355 6.188933 0.0083 0.003596 14.5137 6.113172 1 1 0 2 14.5242 6.108774 0.0105 0.004398 20.0375 4.435604 0 0 2 2 20.0393 4.435209 0.0018 0.000395 20.5739 4.320950 2 0 0 2 20.5806 4.319556 0.0067 0.001395 24.8179 3.589737 1 1 2 2 24.8229 3.589018 0.0050 0.000719 25.1527 3.542640 1 2 1 2 25.1564 3.542129 0.0037 0.000511 29.2456 3.054876 2 2 0 2 29.2504 3.054387 0.0048 0.000489 31.9996 2.797668 1 0 3 2 32.0017 2.797492 0.0021 0.000176 35.6980 2.515548 2 2 2 2 35.6977 2.515570 -0.0003 -0.000023 38.3357 2.348148 2 1 3 2 38.3370 2.348074 0.0013 0.000074 38.7119 2.326169 1 3 2 2 38.7137 2.326067 0.0018 0.000102 38.9358 2.313294 2 3 1 2 38.9382 2.313156 0.0024 0.000138 43.4027 2.084802 1 1 4 2 43.4092 2.084503 0.0065 0.000299 43.8868 2.062902 3 0 3 2 43.8851 2.062978 -0.0017 -0.000076 46.7819 1.941661 4 0 2 2 46.7788 1.941785 -0.0031 -0.000123 48.9264 1.861389 3 2 3 2 48.9214 1.861568 -0.0050 -0.000179 50.8731 1.794584 2 2 4 2 50.8754 1.794509 0.0023 0.000075 51.5949 1.771144 4 2 2 2 51.5974 1.771064 0.0025 0.000080 53.5991 1.709502 1 4 3 2 53.5969 1.709568 -0.0022 -0.000065 54.0641 1.695882 4 3 1 2 54.0618 1.695949 -0.0023 -0.000067 57.1244 1.612025 1 2 5 2 57.1163 1.612235 -0.0081 -0.000210 59.7580 1.547074 4 0 4 2 59.7512 1.547233 -0.0068 -0.000159 60.6279 1.526928 4 4 0 2 60.6163 1.527194 -0.0116 -0.000265 61.3555 1.510543 3 0 5 2 61.3595 1.510454 0.0040 0.000088 62.2180 1.491646 3 4 3 2 62.2112 1.491793 -0.0068 -0.000147 62.8308 1.478555 0 0 6 2 62.8380 1.478403 0.0072 0.000152 63.8906 1.456546 4 2 4 2 63.8875 1.456609 -0.0031 -0.000063 65.4349 1.425839 2 3 5 2 65.4370 1.425798 0.0021 0.000041 69.3862 1.353935 1 4 5 2 69.3855 1.353946 -0.0007 -0.000011 74.0157 1.280235 1 6 3 2 74.0160 1.280230 0.0003 0.000005 74.3943 1.274651 3 6 1 2 74.4059 1.274481 0.0116 0.000171 75.5603 1.257842 4 4 4 2 75.5643 1.257785 0.0040 0.000057 79.5814 1.204050 2 1 7 2 79.5783 1.204090 -0.0031 -0.000040 80.7200 1.189905 2 5 5 2 80.7206 1.189897 0.0006 0.000008 rmse = 0.00005953376 A =8.6391(2) B =8.6391(2) C =8.8704(3) Alpha =90 Beta =90 Gamma =90 Volume = 662.04(3)