****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060284 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.033 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 35.8463 2.505268 -1 0 4 2 35.8388 2.505778 -0.0075 -0.000510 34.5926 2.593228 -3 1 1 2 34.5871 2.593628 -0.0055 -0.000400 26.2357 3.398225 1 0 2 2 26.2311 3.398815 -0.0046 -0.000591 27.8730 3.201977 2 0 1 2 27.8686 3.202474 -0.0044 -0.000498 35.5327 2.526678 2 0 2 2 35.5296 2.526890 -0.0031 -0.000212 22.1890 4.008905 2 0 0 2 22.1866 4.009333 -0.0024 -0.000428 32.2045 2.780065 2 1 1 2 32.2025 2.780236 -0.0020 -0.000172 33.9067 2.644152 1 2 0 2 33.9048 2.644298 -0.0019 -0.000145 31.9592 2.800863 0 2 0 2 31.9578 2.800978 -0.0014 -0.000115 25.6133 3.479480 -2 1 1 2 25.6120 3.479651 -0.0013 -0.000171 37.9840 2.368920 -2 2 1 2 37.9829 2.368986 -0.0011 -0.000065 44.3254 2.043355 2 0 3 2 44.3281 2.043236 0.0027 0.000120 30.9138 2.893257 -1 1 3 2 30.9168 2.892982 0.0030 0.000274 45.2239 2.004794 4 0 0 2 45.2269 2.004666 0.0030 0.000128 36.7524 2.445500 -1 2 2 2 36.7565 2.445238 0.0041 0.000262 29.2360 3.055555 0 0 3 2 29.2421 3.054929 0.0061 0.000625 22.3302 3.983836 -2 0 2 2 22.3380 3.982468 0.0078 0.001368 23.7163 3.753717 1 1 1 2 23.7245 3.752439 0.0082 0.001277 17.7005 5.015986 -1 0 2 2 17.7093 5.013503 0.0088 0.002483 rmse = 0.00003745828 A =8.8805(9) B =5.6020(4) C =10.150(1) Alpha =90 Beta =115.451(8) Gamma =90 Volume = 455.93(5)