****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040064 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.067 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8416 9.041404 0 2 0 2 9.8461 9.037277 0.0045 0.004127 10.5583 8.425298 1 1 0 2 10.5609 8.423178 0.0026 0.002120 18.2157 4.884013 -1 1 1 2 18.2221 4.882303 0.0064 0.001709 19.6978 4.518489 0 4 0 2 19.6971 4.518638 -0.0007 -0.000149 21.1408 4.212235 2 2 0 2 21.1441 4.211589 0.0033 0.000646 22.9756 3.878847 -1 3 1 2 22.9712 3.879588 -0.0044 -0.000741 26.3801 3.384195 1 3 1 2 26.3818 3.383983 0.0017 0.000212 27.2602 3.276631 2 4 0 2 27.2554 3.277193 -0.0048 -0.000562 28.6046 3.125251 3 1 0 2 28.6015 3.125581 -0.0031 -0.000330 30.4236 2.941997 2 2 1 2 30.4275 2.941630 0.0039 0.000367 31.9052 2.808389 3 3 0 2 31.9129 2.807726 0.0077 0.000663 32.8060 2.733145 -3 3 1 2 32.8002 2.733616 -0.0058 -0.000471 33.1106 2.708643 1 5 1 2 33.1108 2.708623 0.0002 0.000020 34.6076 2.594598 0 6 1 2 34.6017 2.595024 -0.0059 -0.000426 35.4394 2.535467 -2 0 2 2 35.4404 2.535401 0.0010 0.000066 37.7549 2.384840 3 5 0 2 37.7550 2.384834 0.0001 0.000006 38.5210 2.339072 -3 5 1 2 38.5236 2.338918 0.0026 0.000154 38.7985 2.322950 -4 2 1 2 38.7972 2.323025 -0.0013 -0.000075 39.1839 2.300946 -1 7 1 2 39.1839 2.300947 0.0000 -0.000002 39.6170 2.276741 -3 1 2 2 39.6156 2.276817 -0.0014 -0.000076 41.7682 2.164129 2 6 1 2 41.7681 2.164134 -0.0001 -0.000005 44.3268 2.044777 2 0 2 2 44.3207 2.045046 -0.0061 -0.000269 48.0776 1.893420 5 1 0 2 48.0739 1.893556 -0.0037 -0.000136 50.2881 1.815138 5 3 0 2 50.2766 1.815528 -0.0115 -0.000390 52.3884 1.747108 -5 1 2 2 52.3932 1.746960 0.0048 0.000147 55.6810 1.651214 4 6 1 2 55.6839 1.651136 0.0029 0.000078 56.1439 1.638676 4 8 0 2 56.1469 1.638597 0.0030 0.000080 56.8762 1.619279 1 11 0 2 56.8792 1.619201 0.0030 0.000078 58.1477 1.586820 6 0 0 2 58.1527 1.586695 0.0050 0.000125 58.4513 1.579289 -1 5 3 2 58.4510 1.579298 -0.0003 -0.000008 60.3628 1.533713 -6 0 2 2 60.3603 1.533770 -0.0025 -0.000057 61.2360 1.513895 -2 6 3 2 61.2400 1.513805 0.0040 0.000090 64.7974 1.438936 -6 6 1 2 64.8031 1.438824 0.0057 0.000113 79.9778 1.199459 -5 11 2 2 79.9722 1.199530 -0.0056 -0.000070 rmse = 0.00004584592 A = 9.8429(3) B = 18.0745(7) C = 5.2829(2) Alpha = 90. Beta = 104.714(4) Gamma = 90. Volume = 909.06(5)