****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050239 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.029 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.8360 5.977702 0 1 1 2 14.8357 5.977818 -0.0003 -0.000116 16.4535 5.392485 1 0 1 2 16.4512 5.393221 -0.0023 -0.000736 18.8443 4.712336 1 1 1 2 18.8441 4.712395 -0.0002 -0.000059 23.2396 3.828979 2 0 0 2 23.2363 3.829511 -0.0033 -0.000532 24.7109 3.603966 1 2 1 2 24.7102 3.604063 -0.0007 -0.000097 25.1926 3.536058 0 1 2 2 25.1935 3.535929 0.0009 0.000129 27.7936 3.210427 1 1 2 2 27.7945 3.210321 0.0009 0.000107 29.8984 2.988819 0 2 2 2 29.8975 2.988909 -0.0009 -0.000090 33.2294 2.696170 2 0 2 2 33.2238 2.696610 -0.0056 -0.000440 34.5251 2.597808 2 1 2 2 34.5242 2.597876 -0.0009 -0.000068 36.6904 2.449194 0 1 3 2 36.6834 2.449648 -0.0070 -0.000454 37.4004 2.404278 1 0 3 2 37.4056 2.403952 0.0052 0.000326 38.9986 2.309276 1 4 0 2 38.9936 2.309558 -0.0050 -0.000282 39.9099 2.258584 3 2 0 2 39.9098 2.258587 -0.0001 -0.000003 40.1862 2.243679 0 2 3 2 40.1814 2.243934 -0.0048 -0.000255 40.8325 2.209620 1 4 1 2 40.8315 2.209671 -0.0010 -0.000051 41.9468 2.153422 1 2 3 2 41.9469 2.153415 0.0001 0.000007 44.2328 2.047217 2 4 0 2 44.2343 2.047152 0.0015 0.000064 45.5126 1.992544 0 3 3 2 45.5111 1.992606 -0.0015 -0.000062 47.1151 1.928399 1 3 3 2 47.1148 1.928412 -0.0003 -0.000013 47.4663 1.914938 4 0 0 2 47.4711 1.914756 0.0048 0.000183 50.3859 1.810545 1 1 4 2 50.3827 1.810654 -0.0032 -0.000109 51.2869 1.780815 4 2 0 2 51.2899 1.780718 0.0030 0.000097 51.6936 1.767749 2 3 3 2 51.6972 1.767635 0.0036 0.000114 53.0353 1.726121 0 5 2 2 53.0349 1.726133 -0.0004 -0.000011 53.8694 1.701332 2 0 4 2 53.8721 1.701255 0.0027 0.000078 54.7590 1.675763 2 1 4 2 54.7640 1.675622 0.0050 0.000141 56.1741 1.636835 0 3 4 2 56.1696 1.636955 -0.0045 -0.000120 59.7483 1.547123 1 6 1 2 59.7529 1.547015 0.0046 0.000108 60.0989 1.538929 0 5 3 2 60.1022 1.538851 0.0033 0.000077 64.9976 1.434226 5 2 1 2 64.9958 1.434262 -0.0018 -0.000036 66.4838 1.405710 5 1 2 2 66.4908 1.405578 0.0070 0.000132 67.8572 1.380551 4 3 3 2 67.8523 1.380639 -0.0049 -0.000087 69.2712 1.355772 2 2 5 2 69.2768 1.355677 0.0056 0.000095 69.7199 1.348137 4 0 4 2 69.7099 1.348305 -0.0100 -0.000169 73.0972 1.293930 3 1 5 2 73.1051 1.293810 0.0079 0.000120 74.9985 1.265759 0 0 6 2 74.9852 1.265951 -0.0133 -0.000191 79.1390 1.209572 1 2 6 2 79.1481 1.209456 0.0091 0.000116 88.9640 1.099606 5 6 1 2 88.9596 1.099649 -0.0044 -0.000043 rmse = 0.00006268150 A =7.6590(3) B =9.6893(4) C =7.5957(2) Alpha =90 Beta =90 Gamma =90 Volume = 563.68(3)