****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060171 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.037 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 19.9002 4.466119 0 2 0 2 19.9024 4.465627 0.0022 0.000492 24.3085 3.664021 1 1 1 2 24.3133 3.663307 0.0048 0.000714 26.6517 3.346512 0 2 1 2 26.6520 3.346480 0.0003 0.000032 27.5891 3.234746 2 2 0 2 27.5843 3.235293 -0.0048 -0.000548 29.8783 2.991606 -2 2 1 2 29.8759 2.991844 -0.0024 -0.000239 30.2789 2.952883 3 1 0 2 30.2765 2.953117 -0.0024 -0.000234 30.9119 2.893770 -3 1 1 2 30.9046 2.894437 -0.0073 -0.000667 31.5288 2.838476 1 3 0 2 31.5366 2.837795 0.0078 0.000681 34.9773 2.565819 -1 3 1 2 34.9706 2.566293 -0.0067 -0.000474 35.6415 2.519461 2 2 1 2 35.6550 2.518536 0.0135 0.000926 37.6174 2.391408 1 3 1 2 37.6116 2.391767 -0.0058 -0.000359 39.0931 2.304381 3 1 1 2 39.0877 2.304690 -0.0054 -0.000309 40.7001 2.216944 1 1 2 2 40.6980 2.217051 -0.0021 -0.000107 41.8885 2.156698 3 3 0 2 41.8852 2.156862 -0.0033 -0.000164 42.3693 2.133308 -3 3 1 2 42.3616 2.133679 -0.0077 -0.000371 42.8945 2.108374 -4 2 1 2 42.8909 2.108542 -0.0036 -0.000168 43.5655 2.077415 4 2 0 2 43.5652 2.077430 -0.0003 -0.000014 44.3526 2.042327 0 4 1 2 44.3513 2.042383 -0.0013 -0.000056 46.0760 1.969806 -1 3 2 2 46.0834 1.969505 0.0074 0.000301 48.9226 1.861552 3 3 1 2 48.9217 1.861584 -0.0009 -0.000032 49.6141 1.837194 5 1 0 2 49.6106 1.837315 -0.0035 -0.000121 50.2716 1.814678 1 3 2 2 50.2776 1.814474 0.0060 0.000204 52.1173 1.754624 1 5 0 2 52.1128 1.754765 -0.0045 -0.000141 54.8518 1.673381 0 4 2 2 54.8568 1.673240 0.0050 0.000141 56.9043 1.617760 4 4 0 2 56.9086 1.617647 0.0043 0.000113 58.0618 1.588213 5 3 0 2 58.0682 1.588053 0.0064 0.000159 59.0211 1.564650 6 0 0 2 59.0248 1.564559 0.0037 0.000090 59.5848 1.551177 3 5 0 2 59.5801 1.551288 -0.0047 -0.000111 61.6507 1.504028 -1 3 3 2 61.6501 1.504041 -0.0006 -0.000012 62.3553 1.488705 0 6 0 2 62.3629 1.488542 0.0076 0.000163 65.5246 1.424117 5 3 1 2 65.5263 1.424085 0.0017 0.000032 76.2003 1.248868 3 5 2 2 76.1918 1.248986 -0.0085 -0.000118 rmse = 0.00005936979 A =9.7564(6) B =8.9313(4) C =5.2528(4) Alpha =90 Beta =105.809(7) Gamma =90 Volume = 440.40(4)