****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060182 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.063 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.9056 9.992231 0 0 2 2 8.9194 9.976691 0.0138 0.015540 17.8314 4.987695 0 0 4 2 17.8291 4.988345 -0.0023 -0.000650 22.9930 3.875284 -1 1 3 2 22.9870 3.876280 -0.0060 -0.000996 23.8869 3.731862 0 2 3 2 23.8851 3.732146 -0.0018 -0.000284 25.5882 3.486850 -1 1 4 2 25.5782 3.488192 -0.0100 -0.001342 26.8484 3.325591 0 0 6 2 26.8486 3.325564 0.0002 0.000027 27.9361 3.198236 1 1 4 2 27.9381 3.198015 0.0020 0.000221 29.9407 2.988060 0 2 5 2 29.9379 2.988335 -0.0028 -0.000276 31.3230 2.859008 1 1 5 2 31.3219 2.859107 -0.0011 -0.000099 32.1140 2.790231 -1 1 6 2 32.1238 2.789399 0.0098 0.000832 36.0319 2.494779 0 0 8 2 36.0409 2.494173 0.0090 0.000606 37.8386 2.379508 1 3 3 2 37.8395 2.379453 0.0009 0.000056 45.4861 1.995079 0 0 10 2 45.4799 1.995338 -0.0062 -0.000259 55.8730 1.645880 1 3 9 2 55.8736 1.645864 0.0006 0.000017 rmse = 0.00004838203 A =5.190(2) B =9.018(2) C =20.055(2) Alpha =90 Beta =95.76(1) Gamma =90 Volume = 933.9(0)