****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Cechite Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.006 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.3236 5.116320 0 1 1 2 17.3223 5.116687 -0.0013 -0.000367 18.8030 4.716857 0 2 0 2 18.8018 4.717151 -0.0012 -0.000294 20.9159 4.244766 1 1 1 2 20.9153 4.244883 -0.0006 -0.000118 22.1645 4.008325 1 2 0 2 22.1646 4.008306 0.0001 0.000019 23.3931 3.800464 2 0 0 2 23.3874 3.801377 -0.0057 -0.000912 25.2447 3.525693 2 1 0 2 25.2431 3.525914 -0.0016 -0.000222 26.6089 3.347912 1 2 1 2 26.6066 3.348202 -0.0023 -0.000290 29.3105 3.045126 0 0 2 2 29.3108 3.045092 0.0003 0.000034 30.1721 2.960086 2 2 0 2 30.1741 2.959892 0.0020 0.000193 33.0584 2.707896 1 1 2 2 33.0590 2.707846 0.0006 0.000050 33.6434 2.662128 2 2 1 2 33.6433 2.662138 -0.0001 -0.000010 34.1620 2.622886 1 3 1 2 34.1644 2.622709 0.0024 0.000177 35.0499 2.558438 0 2 2 2 35.0512 2.558343 0.0013 0.000094 36.6964 2.447318 3 1 0 2 36.6938 2.447487 -0.0026 -0.000169 37.8255 2.376809 2 0 2 2 37.8290 2.376600 0.0035 0.000209 39.0573 2.304627 2 1 2 2 39.0578 2.304601 0.0005 0.000026 39.6616 2.270889 3 1 1 2 39.6602 2.270964 -0.0014 -0.000075 39.9951 2.252716 1 4 0 2 39.9960 2.252666 0.0009 0.000050 40.3759 2.232341 3 2 0 2 40.3735 2.232470 -0.0024 -0.000129 45.6805 1.984655 0 1 3 2 45.6810 1.984635 0.0005 0.000020 45.9527 1.973529 3 3 0 2 45.9593 1.973262 0.0066 0.000267 47.3038 1.920256 1 1 3 2 47.3030 1.920286 -0.0008 -0.000030 48.4605 1.877085 3 3 1 2 48.4577 1.877186 -0.0028 -0.000101 50.9584 1.790770 2 0 3 2 50.9602 1.790710 0.0018 0.000060 51.2302 1.781905 4 1 1 2 51.2356 1.781730 0.0054 0.000175 51.8251 1.762838 4 2 0 2 51.8213 1.762957 -0.0038 -0.000119 53.0011 1.726457 3 4 0 2 52.9986 1.726533 -0.0025 -0.000076 54.2341 1.690078 2 5 0 2 54.2329 1.690111 -0.0012 -0.000033 54.7998 1.673959 2 2 3 2 54.7934 1.674139 -0.0064 -0.000180 55.4409 1.656109 3 3 2 2 55.4459 1.655970 0.0050 0.000139 57.0788 1.612410 4 0 2 2 57.0802 1.612374 0.0014 0.000036 63.2661 1.468780 3 5 1 2 63.2666 1.468770 0.0005 0.000010 63.8121 1.457522 5 1 1 2 63.8106 1.457552 -0.0015 -0.000030 rmse = 0.00003053764 A =7.6028(2) B =9.4343(3) C =6.0902(2) Alpha =90 Beta =90 Gamma =90 Volume = 436.83(2)