****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050581 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.016 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.4975 9.320214 1 0 0 2 9.5022 9.315616 0.0047 0.004598 17.7785 4.989318 0 0 2 2 17.7736 4.990676 -0.0049 -0.001358 23.0554 3.857117 1 1 1 2 23.0541 3.857328 -0.0013 -0.000211 23.7178 3.750798 1 0 2 2 23.7164 3.751011 -0.0014 -0.000212 23.9866 3.709343 -2 1 1 2 23.9867 3.709331 0.0001 0.000011 25.5134 3.490579 2 1 0 2 25.5083 3.491269 -0.0051 -0.000690 26.0733 3.416831 -3 0 2 2 26.0740 3.416740 0.0007 0.000091 28.7310 3.106343 3 0 0 2 28.7417 3.105205 0.0107 0.001138 29.4388 3.033207 -1 1 3 2 29.4411 3.032973 0.0023 0.000233 30.1890 2.959478 -2 1 3 2 30.1895 2.959430 0.0005 0.000048 31.6226 2.828435 2 0 2 2 31.6282 2.827945 0.0056 0.000490 33.4804 2.675537 3 1 0 2 33.4759 2.675883 -0.0045 -0.000347 36.9705 2.430467 -1 1 4 2 36.9687 2.430579 -0.0018 -0.000112 38.0444 2.364265 3 1 1 2 38.0329 2.364951 -0.0115 -0.000686 39.9483 2.255819 0 1 4 2 39.9519 2.255626 0.0036 0.000193 42.4137 2.130173 4 1 0 2 42.4079 2.130453 -0.0058 -0.000280 42.9501 2.104793 -4 1 4 2 42.9496 2.104819 -0.0005 -0.000025 43.3242 2.087475 -3 2 2 2 43.3208 2.087630 -0.0034 -0.000155 51.4474 1.775229 3 1 3 2 51.4456 1.775289 -0.0018 -0.000059 52.0227 1.756937 5 1 0 2 52.0290 1.756738 0.0063 0.000199 54.6285 1.679103 1 2 4 2 54.6308 1.679038 0.0023 0.000065 55.6020 1.651979 -6 1 3 2 55.6098 1.651766 0.0078 0.000214 61.5140 1.506582 -4 1 7 2 61.5129 1.506607 -0.0011 -0.000025 63.8769 1.456415 -3 3 4 2 63.8768 1.456416 -0.0001 -0.000001 64.8327 1.437228 0 3 4 2 64.8340 1.437202 0.0013 0.000026 68.6827 1.365732 4 1 4 2 68.6820 1.365745 -0.0007 -0.000013 74.9523 1.266244 -8 1 4 2 74.9491 1.266290 -0.0032 -0.000046 rmse = 0.00004470933 A = 10.4371(3) B = 5.2742(3) C = 11.1830(6) Alpha = 90. Beta = 116.805(3) Gamma = 90. Volume = 549.45(3)