****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040117 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.047 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.4500 6.600870 1 1 0 2 13.4579 6.597021 0.0079 0.003849 16.5646 5.362514 0 2 0 2 16.5711 5.360406 0.0065 0.002108 19.2497 4.618293 0 1 1 2 19.2553 4.616967 0.0056 0.001326 21.2573 4.185471 2 0 0 2 21.2619 4.184566 0.0046 0.000905 28.8178 3.100468 2 1 1 2 28.8169 3.100562 -0.0009 -0.000094 30.5340 2.929728 0 3 1 2 30.5355 2.929588 0.0015 0.000140 33.4538 2.680034 0 4 0 2 33.4516 2.680203 -0.0022 -0.000169 35.1024 2.557679 0 0 2 2 35.1003 2.557828 -0.0021 -0.000150 36.7101 2.449127 3 0 1 2 36.7089 2.449205 -0.0012 -0.000078 37.4899 2.399892 2 3 1 2 37.4897 2.399907 -0.0002 -0.000014 39.0332 2.308369 0 2 2 2 39.0312 2.308483 -0.0020 -0.000114 39.4621 2.284232 1 4 1 2 39.4666 2.283980 0.0045 0.000252 40.5045 2.227750 3 2 1 2 40.5057 2.227688 0.0012 0.000061 41.0651 2.198588 3 3 0 2 41.0569 2.199007 -0.0082 -0.000419 41.3839 2.182365 2 0 2 2 41.3830 2.182411 -0.0009 -0.000046 43.2477 2.092430 4 0 0 2 43.2509 2.092283 0.0032 0.000147 45.8965 1.977518 0 5 1 2 45.8972 1.977488 0.0007 0.000030 49.2428 1.850548 0 4 2 2 49.2468 1.850408 0.0040 0.000140 50.4799 1.808017 3 4 1 2 50.4801 1.808009 0.0002 0.000007 55.0767 1.667362 3 3 2 2 55.0722 1.667488 -0.0045 -0.000127 56.8520 1.619394 4 0 2 2 56.8484 1.619488 -0.0036 -0.000095 57.9642 1.590914 5 0 1 2 57.9673 1.590836 0.0031 0.000079 59.1377 1.562088 2 1 3 2 59.1297 1.562281 -0.0080 -0.000193 60.1172 1.538937 0 3 3 2 60.1150 1.538989 -0.0022 -0.000052 61.1308 1.515806 5 3 0 2 61.1314 1.515793 0.0006 0.000013 63.9753 1.455046 3 0 3 2 63.9805 1.454941 0.0052 0.000105 66.5831 1.404202 3 2 3 2 66.5865 1.404138 0.0034 0.000064 68.5891 1.367914 5 4 1 2 68.5838 1.368007 -0.0053 -0.000093 69.1115 1.358837 4 6 0 2 69.1165 1.358752 0.0050 0.000086 72.4594 1.304035 5 3 2 2 72.4607 1.304014 0.0013 0.000020 83.7682 1.154293 0 4 4 2 83.7728 1.154242 0.0046 0.000051 87.1465 1.117999 2 9 1 2 87.1472 1.117991 0.0007 0.000007 89.0081 1.099357 2 7 3 2 89.0031 1.099406 -0.0050 -0.000049 rmse = 0.00004477565 A = 8.3691(2) B = 10.7208(3) C = 5.1156(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 458.99(1)