****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050331 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.022 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.3793 6.622966 1 1 0 2 13.3791 6.623087 -0.0002 -0.000121 15.4871 5.724739 0 0 1 2 15.4917 5.723045 0.0046 0.001694 15.7595 5.626260 0 2 0 2 15.7560 5.627515 -0.0035 -0.001254 17.4426 5.086297 -1 1 1 2 17.4384 5.087513 -0.0042 -0.001216 19.1502 4.635924 1 2 0 2 19.1399 4.638407 -0.0103 -0.002482 27.1046 3.289690 -2 2 1 2 27.0942 3.290930 -0.0104 -0.001240 28.4775 3.134018 -1 3 1 2 28.4743 3.134363 -0.0032 -0.000346 30.9062 2.892876 2 0 1 2 30.9110 2.892442 0.0048 0.000434 31.2415 2.862567 0 0 2 2 31.2532 2.861522 0.0117 0.001045 31.8023 2.813322 0 4 0 2 31.7973 2.813757 -0.0050 -0.000435 32.0832 2.789312 -3 1 1 2 32.0759 2.789930 -0.0073 -0.000617 37.7320 2.383458 -3 1 2 2 37.7276 2.383728 -0.0044 -0.000270 38.9510 2.311584 -2 4 1 2 38.9422 2.312089 -0.0088 -0.000504 40.8532 2.208179 3 3 0 2 40.8625 2.207696 0.0093 0.000483 41.5945 2.170501 1 5 0 2 41.5936 2.170545 -0.0009 -0.000044 42.1865 2.141386 -4 1 1 2 42.1889 2.141268 0.0024 0.000118 43.7668 2.067622 -1 4 2 2 43.7702 2.067468 0.0034 0.000154 49.2834 1.848209 1 4 2 2 49.2807 1.848304 -0.0027 -0.000095 56.0992 1.638653 -2 4 3 2 56.1099 1.638367 0.0107 0.000286 56.6669 1.623570 -5 2 2 2 56.6654 1.623609 -0.0015 -0.000039 59.7189 1.547647 -1 7 1 2 59.7233 1.547542 0.0044 0.000105 62.0162 1.495697 1 7 1 2 62.0113 1.495804 -0.0049 -0.000107 69.0973 1.358638 3 5 2 2 69.0987 1.358613 0.0014 0.000025 85.1563 1.138700 0 1 5 2 85.1530 1.138735 -0.0033 -0.000036 rmse = 0.00005875151 A = 8.7253(6) B = 11.2550(5) C = 6.0959(3) Alpha = 90. Beta = 110.145(6) Gamma = 90. Volume = 562.02(4)