****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060029 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.062 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.5094 8.460459 1 1 0 2 10.5160 8.455123 0.0066 0.005336 26.3440 3.388107 1 3 1 2 26.3460 3.387859 0.0020 0.000248 27.1833 3.285133 2 4 0 2 27.1843 3.285017 0.0010 0.000116 28.4616 3.140104 3 1 0 2 28.4616 3.140107 0.0000 -0.000003 30.3745 2.946160 2 2 1 2 30.3764 2.945976 0.0019 0.000184 31.7874 2.818101 3 3 0 2 31.7842 2.818374 -0.0032 -0.000273 32.5842 2.750853 -3 3 1 2 32.5804 2.751169 -0.0038 -0.000316 33.0726 2.711261 1 5 1 2 33.0778 2.710846 0.0052 0.000415 34.5568 2.597925 0 6 1 2 34.5605 2.597658 0.0037 0.000268 35.1864 2.552786 -2 0 2 2 35.1909 2.552467 0.0045 0.000320 38.3330 2.349825 -3 5 1 2 38.3294 2.350038 -0.0036 -0.000214 38.5071 2.339583 -4 2 1 2 38.5092 2.339460 0.0021 0.000123 41.7262 2.165956 2 6 1 2 41.7232 2.166104 -0.0030 -0.000148 44.8586 2.021506 3 5 1 2 44.8602 2.021436 0.0016 0.000069 51.9379 1.761054 -5 1 2 2 51.9337 1.761186 -0.0042 -0.000132 55.5745 1.653988 4 6 1 2 55.5704 1.654102 -0.0041 -0.000114 64.4153 1.446451 -6 6 1 2 64.4161 1.446435 0.0008 0.000016 71.5934 1.317909 -7 5 1 2 71.5960 1.317867 0.0026 0.000041 rmse = 0.00003298252 A =9.9067(3) B =18.079(2) C =5.3091(5) Alpha =90 Beta =105.077(5) Gamma =90 Volume = 918.14(8)