****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040073 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.056 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.8936 4.706995 0 2 0 2 18.9025 4.704786 0.0089 0.002209 22.2126 4.008817 1 1 0 2 22.2229 4.006985 0.0103 0.001832 24.9857 3.568808 0 2 1 2 24.9816 3.569389 -0.0041 -0.000581 25.9110 3.443145 1 0 1 2 25.9031 3.444177 -0.0079 -0.001032 27.6055 3.235090 1 1 1 2 27.6122 3.234322 0.0067 0.000768 35.0833 2.559673 1 3 0 2 35.0845 2.559589 0.0012 0.000084 38.8543 2.319120 1 3 1 2 38.8562 2.319011 0.0019 0.000109 39.8897 2.261192 1 1 2 2 39.8845 2.261474 -0.0052 -0.000282 43.3562 2.087856 1 2 2 2 43.3574 2.087803 0.0012 0.000053 43.5802 2.077628 1 4 0 2 43.5832 2.077493 0.0030 0.000135 45.2168 2.006065 2 1 1 2 45.2233 2.005791 0.0065 0.000274 48.6974 1.870339 1 3 2 2 48.6994 1.870266 0.0020 0.000073 55.2868 1.661768 1 1 3 2 55.2841 1.661842 -0.0027 -0.000074 55.6631 1.651411 1 5 1 2 55.6611 1.651464 -0.0020 -0.000054 59.7936 1.546710 2 4 1 2 59.7911 1.546770 -0.0025 -0.000059 61.4997 1.507790 0 6 1 2 61.5031 1.507714 0.0034 0.000076 62.4714 1.486631 1 3 3 2 62.4694 1.486674 -0.0020 -0.000043 63.5498 1.463954 1 5 2 2 63.5494 1.463962 -0.0004 -0.000008 64.6064 1.442519 0 4 3 2 64.6026 1.442594 -0.0038 -0.000076 68.4946 1.369732 0 0 4 2 68.4942 1.369738 -0.0004 -0.000006 68.9945 1.361015 0 6 2 2 68.9940 1.361023 -0.0005 -0.000008 70.5016 1.335544 3 3 0 2 70.4945 1.335662 -0.0071 -0.000118 79.3104 1.207740 1 3 4 2 79.3147 1.207685 0.0043 0.000055 84.7448 1.143558 1 4 4 2 84.7453 1.143552 0.0005 0.000006 88.2250 1.107178 4 0 0 2 88.2278 1.107149 0.0028 0.000028 rmse = 0.00004398930 A = 4.4286(1) B = 9.4095(3) C = 5.4789(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 228.314(7)