****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050298 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.057 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.1113 4.424070 1 1 0 2 20.1124 4.423838 0.0011 0.000232 20.9596 4.246399 0 2 0 2 20.9514 4.248055 -0.0082 -0.001657 24.8404 3.589540 1 1 1 2 24.8360 3.590164 -0.0044 -0.000623 25.5290 3.494040 0 2 1 2 25.5272 3.494279 -0.0018 -0.000239 29.0966 3.072384 0 0 2 2 29.0976 3.072278 0.0010 0.000106 30.9677 2.890534 0 1 2 2 30.9825 2.889182 0.0148 0.001352 33.9424 2.643273 1 0 2 2 33.9502 2.642685 0.0078 0.000588 34.6532 2.590574 2 0 0 2 34.6495 2.590840 -0.0037 -0.000266 35.6148 2.522688 1 1 2 2 35.6040 2.523432 -0.0108 -0.000744 40.8213 2.211692 2 2 0 2 40.8169 2.211919 -0.0044 -0.000227 43.4943 2.081582 2 2 1 2 43.5031 2.081180 0.0088 0.000402 45.1904 2.007218 0 4 1 2 45.1844 2.007473 -0.0060 -0.000254 45.8317 1.980578 2 0 2 2 45.8312 1.980600 -0.0005 -0.000022 47.0529 1.931918 1 3 2 2 47.0473 1.932136 -0.0056 -0.000218 49.0334 1.858326 1 1 3 2 49.0245 1.858642 -0.0089 -0.000317 49.4057 1.845174 0 2 3 2 49.4124 1.844938 0.0067 0.000235 50.8785 1.795102 2 2 2 2 50.8791 1.795082 0.0006 0.000020 52.3643 1.747554 0 4 2 2 52.3776 1.747139 0.0133 0.000414 54.2074 1.692343 3 1 0 2 54.1984 1.692604 -0.0090 -0.000260 56.3797 1.632114 3 1 1 2 56.3906 1.631824 0.0109 0.000290 58.1241 1.587166 2 4 1 2 58.1362 1.586864 0.0121 0.000302 59.1742 1.561453 1 5 1 2 59.1677 1.561608 -0.0065 -0.000155 61.7280 1.502776 2 2 3 2 61.7251 1.502840 -0.0029 -0.000064 70.8913 1.329165 3 3 2 2 70.8762 1.329411 -0.0151 -0.000246 74.8711 1.268013 1 5 3 2 74.8719 1.268001 0.0008 0.000012 76.6779 1.242550 2 6 0 2 76.6783 1.242545 0.0004 0.000005 80.4301 1.193724 4 0 2 2 80.4360 1.193651 0.0059 0.000073 rmse = 0.00009065655 A =5.1817(3) B =8.4961(5) C =6.1446(5) Alpha =90 Beta =90 Gamma =90 Volume = 270.51(2)