****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060556 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.092 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.4876 7.758866 1 1 0 2 11.4996 7.750739 0.0120 0.008127 12.3566 7.210979 0 2 0 2 12.3547 7.212084 -0.0019 -0.001105 16.5386 5.385548 0 2 1 2 16.5379 5.385761 -0.0007 -0.000213 19.3825 4.597501 2 0 0 2 19.3925 4.595137 0.0100 0.002364 23.0251 3.874812 2 2 0 2 23.0218 3.875370 -0.0033 -0.000558 24.7590 3.606224 0 4 0 2 24.7603 3.606042 0.0013 0.000182 27.3191 3.272666 -3 2 2 2 27.3153 3.273109 -0.0038 -0.000443 29.8887 2.996024 3 1 0 2 29.8830 2.996588 -0.0057 -0.000564 31.6024 2.836881 2 4 0 2 31.6031 2.836823 0.0007 0.000058 32.4202 2.766958 -4 1 2 2 32.4252 2.766538 0.0050 0.000420 34.1619 2.629384 -4 1 3 2 34.1581 2.629665 -0.0038 -0.000281 34.9192 2.573923 -3 4 2 2 34.9284 2.573263 0.0092 0.000660 37.7454 2.386966 2 1 2 2 37.7392 2.387344 -0.0062 -0.000378 39.2653 2.297781 4 0 0 2 39.2691 2.297569 0.0038 0.000212 42.4976 2.129811 2 6 0 2 42.4910 2.130125 -0.0066 -0.000314 45.0118 2.016268 -4 5 2 2 45.0143 2.016160 0.0025 0.000108 60.4705 1.531818 6 0 0 2 60.4751 1.531712 0.0046 0.000105 64.6494 1.442380 0 10 0 2 64.6476 1.442417 -0.0018 -0.000037 65.7412 1.421011 4 5 2 2 65.7376 1.421080 -0.0036 -0.000069 66.3521 1.409383 -8 0 4 2 66.3493 1.409436 -0.0028 -0.000054 72.1294 1.309899 -1 9 4 2 72.1331 1.309842 0.0037 0.000058 78.8851 1.213651 6 1 2 2 78.8854 1.213647 0.0003 0.000004 rmse = 0.00004390979 A = 11.2767(4) B = 14.4241(6) C = 9.936(1) Alpha = 90. Beta = 125.414(3) Gamma = 90. Volume = 1317.1(1)