****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040018 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.078 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.4153 5.110725 0 2 0 2 17.4082 5.112799 -0.0071 -0.002074 22.9211 3.889824 0 2 1 2 22.9227 3.889556 0.0016 0.000268 23.9368 3.726477 1 0 1 2 23.9261 3.728118 -0.0107 -0.001641 25.6255 3.483853 1 2 0 2 25.6202 3.484563 -0.0053 -0.000710 32.3488 2.771724 1 3 0 2 32.3499 2.771629 0.0011 0.000095 35.7395 2.515574 1 3 1 2 35.7390 2.515606 -0.0005 -0.000033 36.5539 2.461255 1 1 2 2 36.5505 2.461474 -0.0034 -0.000219 38.8741 2.319231 2 1 0 2 38.8808 2.318845 0.0067 0.000386 39.7179 2.271785 1 2 2 2 39.7156 2.271914 -0.0023 -0.000129 40.0749 2.252327 1 4 0 2 40.0747 2.252338 -0.0002 -0.000010 41.8085 2.162678 2 1 1 2 41.8102 2.162593 0.0017 0.000085 44.5672 2.034765 1 3 2 2 44.5698 2.034653 0.0026 0.000112 46.5608 1.952032 2 3 0 2 46.5652 1.951857 0.0044 0.000176 46.7509 1.944523 0 4 2 2 46.7444 1.944778 -0.0065 -0.000255 48.4767 1.879140 1 5 0 2 48.4768 1.879136 0.0001 0.000004 52.2641 1.751319 2 2 2 2 52.2649 1.751295 0.0008 0.000024 52.5539 1.742328 2 4 0 2 52.5554 1.742281 0.0015 0.000046 52.8599 1.732945 1 2 3 2 52.8578 1.733009 -0.0021 -0.000064 54.9027 1.673106 2 4 1 2 54.9061 1.673009 0.0034 0.000096 56.8390 1.620540 1 3 3 2 56.8388 1.620545 -0.0002 -0.000005 58.6692 1.574205 0 4 3 2 58.6767 1.574022 0.0075 0.000183 62.7381 1.481407 0 6 2 2 62.7381 1.481406 0.0000 0.000001 67.0281 1.396518 1 7 0 2 67.0258 1.396560 -0.0023 -0.000042 67.4074 1.389570 3 1 2 2 67.4059 1.389597 -0.0015 -0.000027 69.5078 1.352575 3 2 2 2 69.5044 1.352633 -0.0034 -0.000058 rmse = 0.00003961158 A = 4.7617(1) B = 10.2255(3) C = 5.9927(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 291.79(1)