****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040039 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.099 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.9600 9.971468 0 0 1 2 8.9379 9.996322 -0.0221 -0.024855 17.8441 4.994178 0 0 2 2 17.8298 4.998161 -0.0143 -0.003983 19.4129 4.591909 0 2 0 2 19.4073 4.593227 -0.0056 -0.001319 22.7671 3.919454 1 1 1 2 22.7671 3.919456 0.0000 -0.000002 24.4441 3.653127 -1 1 2 2 24.4580 3.651075 0.0139 0.002052 26.8356 3.331544 0 0 3 2 26.8310 3.332107 -0.0046 -0.000564 28.5688 3.132540 1 1 2 2 28.5559 3.133929 -0.0129 -0.001389 30.8456 2.905563 -1 1 3 2 30.8326 2.906762 -0.0130 -0.001199 33.2825 2.697543 0 2 3 2 33.2875 2.697146 0.0050 0.000397 39.7167 2.273006 2 2 0 2 39.7165 2.273018 -0.0002 -0.000012 40.3488 2.238756 0 4 1 2 40.3573 2.238301 0.0085 0.000455 42.1435 2.147249 2 2 1 2 42.1506 2.146901 0.0071 0.000347 45.4178 1.999426 0 0 5 2 45.4217 1.999264 0.0039 0.000162 73.0900 1.295115 2 6 1 2 73.0870 1.295161 -0.0030 -0.000046 rmse = 0.00007043088 A =5.314(1) B =9.1865(9) C =10.153(1) Alpha =90 Beta =100.09(2) Gamma =90 Volume = 488.0(0)