****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050512 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.006 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 55.7967 1.646085 3 2 2 2 55.7944 1.646147 -0.0023 -0.000061 53.2345 1.719103 0 0 4 2 53.2414 1.718896 0.0069 0.000207 50.3904 1.809245 3 2 1 2 50.3970 1.809023 0.0066 0.000222 49.4895 1.840046 2 1 3 2 49.4727 1.840631 -0.0168 -0.000585 48.0256 1.892652 1 3 2 2 48.0303 1.892477 0.0047 0.000176 46.6516 1.945137 2 2 2 2 46.6464 1.945342 -0.0052 -0.000205 41.9166 2.153225 1 3 1 2 41.9236 2.152880 0.0070 0.000346 39.7209 2.267026 1 3 0 2 39.7237 2.266872 0.0028 0.000154 34.0468 2.630664 2 0 2 2 34.0457 2.630749 -0.0011 -0.000085 32.8402 2.724494 3 0 0 2 32.8409 2.724441 0.0007 0.000053 32.1726 2.779479 1 1 2 2 32.1829 2.778617 0.0103 0.000862 31.7305 2.817183 2 1 1 2 31.7226 2.817865 -0.0079 -0.000683 28.8873 3.087613 2 1 0 2 28.8719 3.089226 -0.0154 -0.001613 25.8856 3.438365 0 0 2 2 25.8900 3.437792 0.0044 0.000573 22.8266 3.891638 1 1 1 2 22.8323 3.890684 0.0057 0.000954 10.8074 8.175275 1 0 0 2 10.8100 8.173324 0.0026 0.001951 rmse = 0.00007729318 A =9.4377(6) B =9.4377(6) C =6.8756(6) Alpha =90 Beta =90 Gamma =120 Volume = 530.37(7)