****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050183 Symmetry constraint is: MONOCLINIC3 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.027 Number of iterations = 4 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 23.0124 3.866000 1 0 2 2 23.0033 3.867518 -0.0091 -0.001519 21.2694 4.179112 1 -1 1 2 21.2628 4.180387 -0.0066 -0.001275 57.1352 1.611500 1 3 6 2 57.1307 1.611617 -0.0045 -0.000117 38.1718 2.357297 1 -1 5 2 38.1674 2.357562 -0.0044 -0.000265 54.1044 1.694437 1 -3 7 2 54.1002 1.694558 -0.0042 -0.000121 39.0574 2.305825 2 1 0 2 39.0549 2.305968 -0.0025 -0.000143 50.6648 1.801162 1 -1 7 2 50.6625 1.801238 -0.0023 -0.000076 33.4671 2.677399 0 0 5 2 33.4652 2.677545 -0.0019 -0.000146 26.6389 3.346826 0 0 4 2 26.6381 3.346931 -0.0008 -0.000105 17.6634 5.024610 0 -2 1 2 17.6628 5.024779 -0.0006 -0.000169 34.4653 2.602044 1 3 1 2 34.4653 2.602041 0.0000 0.000003 25.5701 3.484392 1 1 2 2 25.5705 3.484335 0.0004 0.000057 32.7443 2.734879 1 3 0 2 32.7458 2.734753 0.0015 0.000126 32.3840 2.764504 1 -3 1 2 32.3884 2.764142 0.0044 0.000362 30.0452 2.974353 1 1 3 2 30.0496 2.973928 0.0044 0.000425 40.8215 2.210092 2 -1 2 2 40.8259 2.209865 0.0044 0.000228 35.3202 2.540950 1 1 4 2 35.3251 2.540608 0.0049 0.000341 62.3946 1.487641 0 0 9 2 62.4000 1.487525 0.0054 0.000117 35.7599 2.510685 1 -3 3 2 35.7669 2.510206 0.0070 0.000479 rmse = 0.00004263218 A = 4.7384(4) B = 10.229(1) C = 13.6320(5) Alpha = 100.863(5) Beta = 90. Gamma = 90. Volume = 648.93(7)