****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040109 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.025 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8007 9.040081 0 2 0 2 9.8037 9.037352 0.0030 0.002729 10.5107 8.429517 1 1 0 2 10.5150 8.426052 0.0043 0.003465 18.1883 4.880031 -1 1 1 2 18.1832 4.881379 -0.0051 -0.001349 18.6538 4.759125 2 0 0 2 18.6419 4.762148 -0.0119 -0.003023 19.6598 4.517502 0 4 0 2 19.6546 4.518676 -0.0052 -0.001175 21.1053 4.210885 2 2 0 2 21.0945 4.213026 -0.0108 -0.002141 22.9301 3.879376 -1 3 1 2 22.9315 3.879136 0.0014 0.000239 26.3497 3.382688 1 3 1 2 26.3513 3.382491 0.0016 0.000197 27.2089 3.277691 2 4 0 2 27.2073 3.277881 -0.0016 -0.000190 28.5490 3.126675 3 1 0 2 28.5469 3.126897 -0.0021 -0.000222 31.8600 2.808635 3 3 0 2 31.8594 2.808684 -0.0006 -0.000049 33.0850 2.707310 1 5 1 2 33.0780 2.707866 -0.0070 -0.000556 34.5600 2.594982 0 6 1 2 34.5659 2.594549 0.0059 0.000433 35.4032 2.535041 -2 0 2 2 35.4055 2.534882 0.0023 0.000159 38.7267 2.324650 -4 2 1 2 38.7309 2.324406 0.0042 0.000245 39.1432 2.300853 -1 7 1 2 39.1430 2.300866 -0.0002 -0.000012 39.5629 2.277391 -3 1 2 2 39.5684 2.277087 0.0055 0.000305 41.7313 2.163859 2 6 1 2 41.7337 2.163740 0.0024 0.000120 44.3125 2.043548 2 0 2 2 44.3085 2.043722 -0.0040 -0.000174 48.0056 1.894521 5 1 0 2 48.0097 1.894368 0.0041 0.000153 55.6389 1.651208 4 6 1 2 55.6436 1.651081 0.0047 0.000127 58.4422 1.578470 -1 5 3 2 58.4408 1.578504 -0.0014 -0.000034 60.2799 1.534649 -6 0 2 2 60.2797 1.534653 -0.0002 -0.000004 64.7299 1.439435 -6 6 1 2 64.7251 1.439531 -0.0048 -0.000096 rmse = 0.00003894202 A = 9.8490(3) B = 18.074(1) C = 5.2800(3) Alpha = 90. Beta = 104.754(4) Gamma = 90. Volume = 908.96(6)