****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050405 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.013 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.1822 4.398932 0 2 0 2 20.1842 4.398509 0.0020 0.000423 21.6139 4.110504 1 1 0 2 21.6119 4.110877 -0.0020 -0.000373 22.8217 3.895502 0 2 1 2 22.8204 3.895724 -0.0013 -0.000222 24.0965 3.692115 1 1 1 2 24.0996 3.691653 0.0031 0.000462 27.9095 3.195529 1 2 0 2 27.9110 3.195362 0.0015 0.000166 29.4090 3.035849 0 2 2 2 29.4085 3.035901 -0.0005 -0.000053 29.9115 2.985961 1 2 1 2 29.9093 2.986170 -0.0022 -0.000210 30.4286 2.936364 1 1 2 2 30.4294 2.936293 0.0008 0.000071 36.1952 2.480513 1 3 0 2 36.1982 2.480314 0.0030 0.000199 37.5062 2.396737 1 0 3 2 37.5053 2.396790 -0.0009 -0.000054 37.8100 2.378168 1 3 1 2 37.8033 2.378577 -0.0067 -0.000408 38.1074 2.360283 0 2 3 2 38.1084 2.360222 0.0010 0.000061 38.9246 2.312575 1 1 3 2 38.9260 2.312497 0.0014 0.000079 40.0942 2.247749 2 1 0 2 40.0945 2.247730 0.0003 0.000019 41.0115 2.199551 0 4 0 2 41.0173 2.199254 0.0058 0.000297 41.5751 2.171018 2 1 1 2 41.5718 2.171181 -0.0033 -0.000164 42.4689 2.127358 0 4 1 2 42.4681 2.127398 -0.0008 -0.000040 44.0296 2.055481 2 2 0 2 44.0305 2.055439 0.0009 0.000042 46.6017 1.947815 0 4 2 2 46.6005 1.947862 -0.0012 -0.000047 46.9456 1.934341 1 4 1 2 46.9406 1.934535 -0.0050 -0.000194 48.7075 1.868391 1 1 4 2 48.7036 1.868531 -0.0039 -0.000141 49.0730 1.855323 1 3 3 2 49.0608 1.855756 -0.0122 -0.000434 50.0341 1.821904 2 3 0 2 50.0377 1.821781 0.0036 0.000123 50.7866 1.796654 1 4 2 2 50.7885 1.796591 0.0019 0.000063 51.2837 1.780396 2 3 1 2 51.2865 1.780305 0.0028 0.000091 54.9129 1.670973 2 3 2 2 54.9104 1.671043 -0.0025 -0.000070 55.4389 1.656354 2 2 3 2 55.4409 1.656300 0.0020 0.000054 56.7704 1.620617 1 4 3 2 56.7768 1.620450 0.0064 0.000168 60.3106 1.533657 2 1 4 2 60.3123 1.533617 0.0017 0.000040 60.6210 1.526543 2 3 3 2 60.6216 1.526530 0.0006 0.000013 60.9992 1.517980 0 4 4 2 61.0005 1.517951 0.0013 0.000029 62.4628 1.485875 1 2 5 2 62.4684 1.485755 0.0056 0.000119 63.6074 1.461861 3 2 0 2 63.6088 1.461832 0.0014 0.000029 65.7962 1.418422 1 5 3 2 65.8028 1.418296 0.0066 0.000126 66.8575 1.398455 0 0 6 2 66.8549 1.398502 -0.0026 -0.000047 68.1188 1.375596 2 3 4 2 68.1248 1.375490 0.0060 0.000106 69.2603 1.355682 3 0 3 2 69.2593 1.355700 -0.0010 -0.000018 69.9091 1.344677 2 1 5 2 69.9054 1.344740 -0.0037 -0.000063 71.0117 1.326476 1 6 2 2 71.0062 1.326566 -0.0055 -0.000089 72.7807 1.298528 0 6 3 2 72.7777 1.298575 -0.0030 -0.000047 73.9372 1.281047 1 2 6 2 73.9289 1.281170 -0.0083 -0.000123 74.6168 1.271053 2 4 4 2 74.6188 1.271024 0.0020 0.000029 78.4473 1.218289 1 3 6 2 78.4540 1.218202 0.0067 0.000087 79.7422 1.201726 0 6 4 2 79.7411 1.201740 -0.0011 -0.000014 83.5598 1.156249 2 2 6 2 83.5599 1.156248 0.0001 0.000001 84.0470 1.150782 1 1 7 2 84.0464 1.150789 -0.0006 -0.000007 84.8720 1.141689 4 1 1 2 84.8695 1.141715 -0.0025 -0.000027 87.9644 1.109345 2 3 6 2 87.9659 1.109330 0.0015 0.000016 rmse = 0.00004777049 A =4.6498(1) B =8.7970(2) C =8.3910(1) Alpha =90 Beta =90 Gamma =90 Volume = 343.229(9)