****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050232 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.016 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.9892 5.911931 0 0 2 2 14.9950 5.909664 0.0058 0.002267 19.5304 4.545190 1 0 1 2 19.5356 4.543985 0.0052 0.001206 25.3326 3.515106 1 1 1 2 25.3336 3.514974 0.0010 0.000132 28.5593 3.124646 1 1 2 2 28.5580 3.124790 -0.0013 -0.000145 30.2384 2.954760 0 0 4 2 30.2376 2.954832 -0.0008 -0.000072 32.2693 2.773190 0 2 0 2 32.2693 2.773190 0.0000 0.000001 33.2983 2.689764 1 1 3 2 33.2965 2.689906 -0.0018 -0.000142 35.7553 2.510278 0 2 2 2 35.7518 2.510514 -0.0035 -0.000236 36.4949 2.461061 2 0 0 2 36.4936 2.461145 -0.0013 -0.000084 39.7308 2.267675 0 2 3 2 39.7298 2.267728 -0.0010 -0.000053 40.8139 2.209938 2 1 1 2 40.8139 2.209938 0.0000 -0.000001 44.8037 2.021896 0 2 4 2 44.7987 2.022109 -0.0050 -0.000212 45.5744 1.989468 1 1 5 2 45.5826 1.989131 0.0082 0.000337 46.4603 1.953562 2 1 3 2 46.4601 1.953571 -0.0002 -0.000009 48.0876 1.891161 2 0 4 2 48.0896 1.891087 0.0020 0.000075 49.4935 1.840664 2 2 0 2 49.4904 1.840772 -0.0031 -0.000107 50.1335 1.818649 2 2 1 2 50.1277 1.818845 -0.0058 -0.000197 50.7181 1.799042 0 2 5 2 50.7197 1.798990 0.0016 0.000052 52.0067 1.757442 2 2 2 2 52.0053 1.757487 -0.0014 -0.000045 52.6690 1.736885 1 1 6 2 52.6691 1.736882 0.0001 0.000003 53.4768 1.712529 1 3 1 2 53.4786 1.712477 0.0018 0.000052 55.0335 1.667699 2 2 3 2 55.0328 1.667718 -0.0007 -0.000019 58.1857 1.584605 1 3 3 2 58.1867 1.584581 0.0010 0.000024 60.2636 1.534826 1 1 7 2 60.2665 1.534760 0.0029 0.000066 60.8920 1.520479 3 1 2 2 60.8955 1.520401 0.0035 0.000078 62.8661 1.477385 0 0 8 2 62.8646 1.477416 -0.0015 -0.000031 64.0747 1.452395 2 2 5 2 64.0765 1.452359 0.0018 0.000036 66.9679 1.396485 1 3 5 2 66.9696 1.396455 0.0017 0.000031 74.9242 1.266651 2 0 8 2 74.9202 1.266708 -0.0040 -0.000058 81.2205 1.183586 2 4 2 2 81.2207 1.183584 0.0002 0.000002 rmse = 0.00003207437 A = 4.9222(1) B = 5.5463(1) C = 11.8193(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 322.678(9)