****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070562 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.0031 4.932461 1 -1 1 2 18.0088 4.930902 0.0057 0.001560 23.0288 3.864525 -1 0 2 2 23.0338 3.863697 0.0050 0.000828 23.1527 3.844093 -1 2 0 2 23.1616 3.842632 0.0089 0.001461 23.6265 3.767954 0 -1 2 2 23.6319 3.767106 0.0054 0.000848 25.0374 3.558437 -2 1 0 2 25.0413 3.557889 0.0039 0.000548 26.1984 3.403109 1 -1 2 2 26.2028 3.402548 0.0044 0.000560 26.5965 3.353001 0 1 2 2 26.5997 3.352604 0.0032 0.000397 28.9038 3.090056 2 -1 1 2 28.9048 3.089946 0.0010 0.000109 29.2930 3.049831 1 1 1 2 29.2889 3.050246 -0.0041 -0.000415 29.8964 2.989565 2 0 0 2 29.8960 2.989601 -0.0004 -0.000036 30.4042 2.940725 2 -2 1 2 30.4062 2.940536 0.0020 0.000188 30.9908 2.886324 0 2 1 2 30.9835 2.886987 -0.0073 -0.000663 32.7669 2.733652 0 -2 2 2 32.7717 2.733259 0.0048 0.000393 32.9790 2.716536 -2 2 2 2 32.9862 2.715960 0.0072 0.000575 35.8472 2.505273 1 -1 3 2 35.8527 2.504901 0.0055 0.000372 36.1627 2.484116 1 1 2 2 36.1541 2.484687 -0.0086 -0.000571 36.8785 2.437482 -2 1 3 2 36.8764 2.437616 -0.0021 -0.000134 37.7126 2.385417 -3 2 1 2 37.7067 2.385774 -0.0059 -0.000358 37.9986 2.368101 -1 -2 1 2 37.9972 2.368185 -0.0014 -0.000084 38.3896 2.344855 1 2 0 2 38.3954 2.344513 0.0058 0.000342 39.2297 2.296509 1 -2 3 2 39.2272 2.296649 -0.0025 -0.000140 39.8768 2.260689 -1 2 3 2 39.8727 2.260913 -0.0041 -0.000223 40.3785 2.233726 2 0 2 2 40.3728 2.234027 -0.0057 -0.000301 40.8039 2.211396 1 -3 2 2 40.8031 2.211436 -0.0008 -0.000040 41.2503 2.188470 -2 3 2 2 41.2492 2.188527 -0.0011 -0.000057 43.2215 2.093037 2 1 1 2 43.2136 2.093401 -0.0079 -0.000364 44.1288 2.052051 3 -3 1 2 44.1251 2.052215 -0.0037 -0.000163 44.9245 2.017509 0 3 1 2 44.9238 2.017537 -0.0007 -0.000028 45.4599 1.994967 -1 -1 4 2 45.4610 1.994922 0.0011 0.000044 46.3026 1.960574 1 -1 4 2 46.2997 1.960689 -0.0029 -0.000114 47.0333 1.931782 -2 0 4 2 47.0316 1.931849 -0.0017 -0.000067 50.4879 1.807312 -4 2 1 2 50.4872 1.807334 -0.0007 -0.000022 52.0499 1.756653 -4 2 2 2 52.0484 1.756699 -0.0015 -0.000046 52.2993 1.748856 -2 -2 2 2 52.3001 1.748830 0.0008 0.000025 53.3727 1.716164 -3 4 2 2 53.3778 1.716011 0.0051 0.000153 54.0829 1.695278 0 -1 5 2 54.0860 1.695189 0.0031 0.000089 54.4580 1.684477 -1 1 5 2 54.4592 1.684442 0.0012 0.000035 54.8778 1.672572 -4 1 0 2 54.8853 1.672360 0.0075 0.000212 56.5353 1.627374 -4 4 1 2 56.5317 1.627470 -0.0036 -0.000095 56.9528 1.616425 0 -4 1 2 56.9578 1.616294 0.0050 0.000131 64.7063 1.440091 1 -4 4 2 64.7047 1.440124 -0.0016 -0.000033 67.2827 1.391043 -1 -4 1 2 67.2770 1.391147 -0.0057 -0.000104 68.2641 1.373406 5 -3 1 2 68.2651 1.373389 0.0010 0.000017 68.8134 1.363772 -4 0 4 2 68.8122 1.363793 -0.0012 -0.000021 69.3675 1.354221 2 3 1 2 69.3724 1.354137 0.0049 0.000083 70.5947 1.333645 -4 -1 1 2 70.5943 1.333651 -0.0004 -0.000006 rmse = 0.00004337107 A =7.2551(2) B =7.6867(3) C =8.6822(3) Alpha =90.799(3) Beta =99.719(3) Gamma =122.565(2) Volume = 399.00(2)