****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060290 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.072 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.9038 8.988900 0 2 0 2 9.9035 8.989187 -0.0003 -0.000287 10.4967 8.478949 1 1 0 2 10.5040 8.473066 0.0073 0.005883 18.2616 4.873114 0 1 1 2 18.2591 4.873772 -0.0025 -0.000658 18.5272 4.803576 2 0 0 2 18.5277 4.803449 0.0005 0.000127 19.8021 4.495964 0 4 0 2 19.8082 4.494594 0.0061 0.001370 21.0352 4.234202 2 2 0 2 21.0235 4.236533 -0.0117 -0.002331 22.2931 3.997271 -2 1 1 2 22.2939 3.997129 0.0008 0.000142 23.0444 3.868213 0 3 1 2 23.0476 3.867681 0.0032 0.000532 26.3867 3.383989 -2 3 1 2 26.3890 3.383700 0.0023 0.000289 27.2199 3.281992 2 4 0 2 27.2205 3.281917 0.0006 0.000074 28.3572 3.152559 3 1 0 2 28.3561 3.152678 -0.0011 -0.000119 29.4454 3.038195 2 1 1 2 29.4390 3.038845 -0.0064 -0.000650 30.3079 2.953463 -3 2 1 2 30.3055 2.953694 -0.0024 -0.000231 31.7278 2.824151 3 3 0 2 31.7254 2.824355 -0.0024 -0.000205 32.7079 2.741541 2 3 1 2 32.7067 2.741636 -0.0012 -0.000095 33.1850 2.703122 -2 5 1 2 33.1831 2.703273 -0.0019 -0.000152 34.7570 2.584124 -1 6 1 2 34.7620 2.583764 0.0050 0.000359 35.5072 2.531115 0 0 2 2 35.4989 2.531688 -0.0083 -0.000573 37.6507 2.391517 3 5 0 2 37.6526 2.391398 0.0019 0.000119 38.5691 2.336551 3 2 1 2 38.5694 2.336535 0.0003 0.000016 39.3759 2.290426 0 7 1 2 39.3742 2.290522 -0.0017 -0.000096 39.6150 2.277126 1 1 2 2 39.6092 2.277449 -0.0058 -0.000323 40.9500 2.205788 0 4 2 2 40.9492 2.205828 -0.0008 -0.000040 41.7991 2.162844 -3 6 1 2 41.7842 2.163583 -0.0149 -0.000739 42.1640 2.144934 1 3 2 2 42.1835 2.143984 0.0195 0.000950 44.2044 2.050382 -4 0 2 2 44.2160 2.049870 0.0116 0.000513 46.4698 1.955408 1 9 0 2 46.4609 1.955764 -0.0089 -0.000356 46.9740 1.935556 1 5 2 2 46.9857 1.935100 0.0117 0.000456 47.6334 1.910248 5 1 0 2 47.6267 1.910500 -0.0067 -0.000253 48.3738 1.882682 3 6 1 2 48.3780 1.882529 0.0042 0.000152 49.0366 1.858736 0 9 1 2 49.0513 1.858214 0.0147 0.000522 55.4668 1.657227 -5 6 1 2 55.4689 1.657170 0.0021 0.000057 56.0646 1.640943 4 8 0 2 56.0640 1.640959 -0.0006 -0.000016 57.1931 1.611175 1 11 0 2 57.1903 1.611247 -0.0028 -0.000071 58.6456 1.574635 -2 5 3 2 58.6354 1.574886 -0.0102 -0.000251 60.0319 1.541499 4 0 2 2 60.0274 1.541604 -0.0045 -0.000105 61.9565 1.498097 0 12 0 2 61.9519 1.498198 -0.0046 -0.000101 63.9607 1.455848 3 11 0 2 63.9653 1.455754 0.0046 0.000094 64.4560 1.445838 5 6 1 2 64.4574 1.445810 0.0014 0.000028 68.2954 1.373522 -7 1 2 2 68.2971 1.373491 0.0017 0.000031 rmse = 0.00007079259 A =10.0007(5) B =17.9784(8) C =5.2710(4) Alpha =90 Beta =106.133(5) Gamma =90 Volume = 910.38(7)