****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050320 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.018 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.4063 5.753393 1 0 0 2 15.4143 5.750434 0.0080 0.002959 18.1803 4.880413 0 0 2 2 18.1900 4.877838 0.0097 0.002575 23.9129 3.720941 1 0 2 2 23.9202 3.719817 0.0073 0.001125 26.8475 3.320230 1 1 0 2 26.8493 3.320015 0.0018 0.000215 28.3882 3.143321 1 1 1 2 28.3912 3.142996 0.0030 0.000325 31.0966 2.875285 2 0 0 2 31.0974 2.875217 0.0008 0.000068 32.6153 2.744710 1 1 2 2 32.6166 2.744601 0.0013 0.000109 36.2524 2.477108 2 0 2 2 36.2550 2.476938 0.0026 0.000171 36.8408 2.438865 0 0 4 2 36.8400 2.438919 -0.0008 -0.000054 40.1442 2.245371 1 0 4 2 40.1452 2.245317 0.0010 0.000054 41.5331 2.173404 2 1 0 2 41.5320 2.173460 -0.0011 -0.000056 42.5988 2.121442 2 1 1 2 42.5987 2.121448 -0.0001 -0.000006 45.6766 1.985337 2 1 2 2 45.6776 1.985296 0.0010 0.000041 46.1615 1.965596 1 1 4 2 46.1624 1.965558 0.0009 0.000038 47.4113 1.916635 3 0 0 2 47.4067 1.916811 -0.0046 -0.000176 48.9519 1.859835 2 0 4 2 48.9498 1.859908 -0.0021 -0.000074 50.4839 1.806909 2 1 3 2 50.4809 1.807008 -0.0030 -0.000099 51.1786 1.783992 3 0 2 2 51.1780 1.784011 -0.0006 -0.000018 55.3052 1.660201 2 2 0 2 55.3122 1.660007 0.0070 0.000194 56.7036 1.622519 2 1 4 2 56.6992 1.622635 -0.0044 -0.000116 57.7593 1.595340 3 1 0 2 57.7774 1.594884 0.0181 0.000456 59.0067 1.564544 1 0 6 2 59.0042 1.564604 -0.0025 -0.000061 61.0996 1.515854 3 1 2 2 61.0971 1.515910 -0.0025 -0.000057 61.4992 1.506956 3 0 4 2 61.4941 1.507068 -0.0051 -0.000112 63.6941 1.460198 1 1 6 2 63.6924 1.460233 -0.0017 -0.000036 65.1068 1.431879 3 1 3 2 65.1039 1.431936 -0.0029 -0.000058 67.9391 1.378899 4 0 2 2 67.9354 1.378966 -0.0037 -0.000067 68.3093 1.372324 2 2 4 2 68.3106 1.372300 0.0013 0.000023 70.5201 1.334609 3 1 4 2 70.5075 1.334817 -0.0126 -0.000208 71.4662 1.319243 3 2 0 2 71.4664 1.319240 0.0002 0.000003 72.5602 1.302019 2 1 6 2 72.5648 1.301949 0.0046 0.000071 74.4579 1.273455 3 2 2 2 74.4558 1.273487 -0.0021 -0.000031 75.7571 1.254807 4 1 0 2 75.7542 1.254848 -0.0029 -0.000041 85.1576 1.138650 3 1 6 2 85.1644 1.138576 0.0068 0.000073 86.6656 1.122664 2 0 8 2 86.6661 1.122658 0.0005 0.000005 87.3270 1.115854 4 1 4 2 87.3304 1.115819 0.0034 0.000035 rmse = 0.00006244119 A =6.6400(1) B =6.6400(1) C =9.7557(3) Alpha =90 Beta =90 Gamma =120 Volume = 372.50(1)