****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070136 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.004 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.5249 6.539397 1 1 0 2 13.5112 6.546000 -0.0137 -0.006603 18.6512 4.752411 2 0 0 2 18.6374 4.755908 -0.0138 -0.003497 19.6660 4.509462 0 2 0 2 19.6583 4.511221 -0.0077 -0.001759 27.2332 3.271380 2 2 0 2 27.2195 3.273000 -0.0137 -0.001620 30.7897 2.901181 -3 1 1 2 30.7893 2.901222 -0.0004 -0.000041 34.6942 2.583138 -1 3 1 2 34.6920 2.583295 -0.0022 -0.000157 35.3363 2.537663 0 0 2 2 35.3410 2.537333 0.0047 0.000329 37.7873 2.378523 4 0 0 2 37.7967 2.377954 0.0094 0.000569 38.3974 2.342127 3 1 1 2 38.4061 2.341614 0.0087 0.000512 41.3522 2.181357 3 3 0 2 41.3395 2.182000 -0.0127 -0.000643 42.0596 2.146294 -3 3 1 2 42.0596 2.146295 0.0000 -0.000001 42.5991 2.120355 -4 2 1 2 42.6000 2.120312 0.0009 0.000043 43.8815 2.061323 0 4 1 2 43.8849 2.061172 0.0034 0.000151 44.5186 2.033295 2 0 2 2 44.5223 2.033133 0.0037 0.000161 45.0461 2.010705 -4 0 2 2 45.0524 2.010439 0.0063 0.000265 51.4938 1.773082 1 5 0 2 51.5005 1.772868 0.0067 0.000214 56.6382 1.623644 -2 2 3 2 56.6326 1.623792 -0.0056 -0.000148 58.8294 1.568288 3 5 0 2 58.8295 1.568285 0.0001 0.000004 64.4079 1.445270 5 3 1 2 64.4037 1.445354 -0.0042 -0.000084 rmse = 0.00006736070 A =9.8389(9) B =9.0224(6) C =5.2492(4) Alpha =90 Beta =104.816(8) Gamma =90 Volume = 450.48(5)