****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070123 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.036 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.8984 4.700838 2 0 0 2 18.8986 4.700799 0.0002 0.000039 19.8805 4.470351 0 2 0 2 19.8799 4.470493 -0.0006 -0.000142 27.5522 3.238918 2 2 0 2 27.5474 3.239475 -0.0048 -0.000557 29.8622 2.993115 -2 2 1 2 29.8579 2.993537 -0.0043 -0.000422 30.2320 2.957295 3 1 0 2 30.2303 2.957459 -0.0017 -0.000163 30.8907 2.895646 -3 1 1 2 30.8901 2.895703 -0.0006 -0.000057 34.9414 2.568326 -1 3 1 2 34.9377 2.568590 -0.0037 -0.000264 39.0026 2.309485 3 1 1 2 39.0032 2.309450 0.0006 0.000034 40.6287 2.220641 1 1 2 2 40.6244 2.220869 -0.0043 -0.000228 40.9795 2.202421 0 2 2 2 40.9856 2.202105 0.0061 0.000316 41.8255 2.159769 3 3 0 2 41.8279 2.159650 0.0024 0.000119 42.3219 2.135556 -3 3 1 2 42.3283 2.135248 0.0064 0.000308 42.8558 2.110157 -4 2 1 2 42.8587 2.110019 0.0029 0.000138 44.3055 2.044360 0 4 1 2 44.2981 2.044686 -0.0074 -0.000327 44.9787 2.015288 -4 0 2 2 44.9785 2.015299 -0.0002 -0.000011 46.0300 1.971640 -1 3 2 2 46.0383 1.971302 0.0083 0.000338 49.5297 1.840104 5 1 0 2 49.5307 1.840069 0.0010 0.000036 52.0513 1.756673 1 5 0 2 52.0503 1.756704 -0.0010 -0.000031 55.3741 1.658797 -3 1 3 2 55.3710 1.658883 -0.0031 -0.000086 58.9302 1.566831 6 0 0 2 58.9260 1.566933 -0.0042 -0.000102 59.4980 1.553217 3 5 0 2 59.5012 1.553141 0.0032 0.000076 62.2883 1.490131 0 6 0 2 62.2868 1.490164 -0.0015 -0.000033 65.3908 1.426695 5 3 1 2 65.3935 1.426643 0.0027 0.000052 76.0468 1.250997 3 5 2 2 76.0457 1.251013 -0.0011 -0.000016 rmse = 0.00004220384 A =9.7658(4) B =8.9410(3) C =5.2568(3) Alpha =90 Beta =105.696(4) Gamma =90 Volume = 441.89(2)