****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040055 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.040 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.3493 6.647127 1 1 0 2 13.3605 6.641569 0.0112 0.005557 13.6680 6.492383 0 2 0 2 13.6542 6.498933 -0.0138 -0.006550 15.1070 5.875385 -1 1 1 2 15.1137 5.872791 0.0067 0.002595 20.9935 4.236183 -2 0 1 2 20.9994 4.235002 0.0059 0.001181 22.5337 3.949478 1 1 1 2 22.5391 3.948541 0.0054 0.000937 23.0428 3.863205 2 0 0 2 23.0429 3.863191 0.0001 0.000014 23.5573 3.779838 1 3 0 2 23.5625 3.779019 0.0052 0.000819 24.6120 3.619931 -1 3 1 2 24.6175 3.619128 0.0055 0.000802 25.1217 3.547510 -2 2 1 2 25.1172 3.548140 -0.0045 -0.000630 25.6987 3.469027 -1 1 2 2 25.7009 3.468729 0.0022 0.000298 26.8662 3.320641 2 2 0 2 26.8650 3.320785 -0.0012 -0.000144 27.1139 3.290820 -2 0 2 2 27.1079 3.291534 -0.0060 -0.000714 27.5970 3.234215 0 0 2 2 27.5948 3.234464 -0.0022 -0.000249 29.8583 2.993889 1 3 1 2 29.8484 2.994865 -0.0099 -0.000975 30.4547 2.936526 -2 2 2 2 30.4561 2.936395 0.0014 0.000131 32.3531 2.768205 -1 3 2 2 32.3488 2.768565 -0.0043 -0.000360 34.3766 2.609558 -3 1 2 2 34.3745 2.609709 -0.0021 -0.000151 35.1589 2.553199 1 1 2 2 35.1589 2.553197 0.0000 0.000001 36.1268 2.486906 2 4 0 2 36.1293 2.486741 0.0025 0.000165 37.1941 2.417880 -1 5 1 2 37.1941 2.417882 0.0000 -0.000002 37.6661 2.388626 -3 3 1 2 37.6598 2.389013 -0.0063 -0.000386 39.7269 2.269212 -3 3 2 2 39.7251 2.269312 -0.0018 -0.000100 40.9842 2.202385 1 5 1 2 40.9877 2.202204 0.0035 0.000180 41.6951 2.166426 0 6 0 2 41.6974 2.166311 0.0023 0.000115 44.0885 2.054103 0 6 1 2 44.0866 2.054188 -0.0019 -0.000086 45.0246 2.013508 -4 2 2 2 45.0288 2.013328 0.0042 0.000180 45.9656 1.974417 2 2 2 2 45.9692 1.974271 0.0036 0.000147 54.7300 1.676912 -3 5 3 2 54.7332 1.676820 0.0032 0.000092 55.6985 1.650005 -1 7 2 2 55.6920 1.650183 -0.0065 -0.000178 57.7800 1.595374 -4 2 4 2 57.7787 1.595406 -0.0013 -0.000032 58.8276 1.569417 0 2 4 2 58.8295 1.569371 0.0019 0.000046 61.0821 1.516742 -4 6 1 2 61.0842 1.516696 0.0021 0.000046 61.9468 1.497615 2 8 0 2 61.9442 1.497671 -0.0026 -0.000056 66.3558 1.408331 4 0 2 2 66.3560 1.408327 0.0002 0.000004 70.1925 1.340403 -1 9 2 2 70.1966 1.340334 0.0041 0.000069 83.5904 1.156218 -4 8 4 2 83.5898 1.156225 -0.0006 -0.000007 86.3658 1.126022 4 4 3 2 86.3643 1.126038 -0.0015 -0.000016 rmse = 0.00003558002 A = 8.6000(3) B = 12.9978(3) C = 7.2004(2) Alpha = 90. Beta = 116.049(2) Gamma = 90. Volume = 723.11(2)