****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060156 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.025 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.9147 8.117599 1 1 1 2 10.9189 8.114444 0.0042 0.003155 17.8580 4.969634 2 2 0 2 17.8601 4.969062 0.0021 0.000572 20.9724 4.237277 3 1 1 2 20.9706 4.237630 -0.0018 -0.000353 21.9090 4.058001 2 2 2 2 21.9133 4.057222 0.0043 0.000779 25.3529 3.513495 4 0 0 2 25.3517 3.513657 -0.0012 -0.000162 27.6682 3.224253 3 3 1 2 27.6673 3.224353 -0.0009 -0.000100 31.1742 2.868880 4 2 2 2 31.1741 2.868889 -0.0001 -0.000009 33.1195 2.704557 3 3 3 2 33.1163 2.704815 -0.0032 -0.000257 36.1485 2.484422 4 4 0 2 36.1469 2.484531 -0.0016 -0.000109 37.8680 2.375395 5 1 3 2 37.8635 2.375666 -0.0045 -0.000271 40.5854 2.222302 6 0 2 2 40.5867 2.222232 0.0013 0.000070 42.1508 2.143271 5 3 3 2 42.1500 2.143311 -0.0008 -0.000040 42.6610 2.118797 6 2 2 2 42.6606 2.118815 -0.0004 -0.000018 44.6585 2.028501 4 4 4 2 44.6560 2.028611 -0.0025 -0.000110 46.1067 1.968066 7 1 1 2 46.1073 1.968042 0.0006 0.000025 48.4494 1.878186 6 2 4 2 48.4510 1.878129 0.0016 0.000057 49.8120 1.829927 7 3 1 2 49.8170 1.829757 0.0050 0.000170 52.0348 1.756826 8 0 0 2 52.0347 1.756829 -0.0001 -0.000003 55.4502 1.656379 8 2 2 2 55.4511 1.656354 0.0009 0.000025 56.6961 1.622885 7 1 5 2 56.6960 1.622889 -0.0001 -0.000004 57.1073 1.612168 6 6 2 2 57.1070 1.612176 -0.0003 -0.000009 60.3326 1.533431 8 2 4 2 60.3302 1.533486 -0.0024 -0.000055 61.9031 1.498227 6 6 4 2 61.9030 1.498228 -0.0001 -0.000001 64.9807 1.434480 8 4 4 2 64.9825 1.434445 0.0018 0.000035 66.1235 1.412422 7 7 1 2 66.1171 1.412543 -0.0064 -0.000122 67.9806 1.378273 8 2 6 2 67.9864 1.378170 0.0058 0.000104 69.0943 1.358744 9 5 1 2 69.0961 1.358712 0.0018 0.000032 69.4694 1.352319 6 6 6 2 69.4642 1.352407 -0.0052 -0.000089 72.0119 1.310682 9 3 5 2 72.0170 1.310601 0.0051 0.000081 76.6623 1.242315 8 8 0 2 76.6660 1.242265 0.0037 0.000050 86.0815 1.128847 11 5 3 2 86.0770 1.128895 -0.0045 -0.000048 rmse = 0.00003710889 A =14.0546(1) B =14.0546(1) C =14.0546(1) Alpha =90 Beta =90 Gamma =90 Volume = 2776.25(8)