****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061086 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.027 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 19.9663 4.449154 0 2 0 2 19.9729 4.447706 0.0066 0.001448 26.6716 3.342773 0 2 1 2 26.6757 3.342268 0.0041 0.000505 27.6737 3.223845 2 2 0 2 27.6696 3.224310 -0.0041 -0.000465 29.8710 2.991301 -2 2 1 2 29.8728 2.991127 0.0018 0.000174 30.3603 2.944155 3 1 0 2 30.3546 2.944691 -0.0057 -0.000537 30.8730 2.896378 -3 1 1 2 30.8742 2.896264 0.0012 0.000114 35.0275 2.561514 -1 3 1 2 35.0295 2.561374 0.0020 0.000141 35.4294 2.533351 0 0 2 2 35.4364 2.532866 0.0070 0.000485 35.7502 2.511333 2 2 1 2 35.7485 2.511450 -0.0017 -0.000116 39.2031 2.297575 3 1 1 2 39.1964 2.297954 -0.0067 -0.000378 40.6797 2.217465 1 1 2 2 40.6733 2.217799 -0.0064 -0.000334 40.9940 2.201176 0 2 2 2 40.9976 2.200991 0.0036 0.000184 42.0210 2.149688 3 3 0 2 42.0240 2.149540 0.0030 0.000148 42.4201 2.130370 -3 3 1 2 42.4177 2.130485 -0.0024 -0.000115 42.9197 2.106706 -4 2 1 2 42.9181 2.106781 -0.0016 -0.000075 44.4826 2.036202 0 4 1 2 44.4809 2.036276 -0.0017 -0.000075 44.8379 2.020879 -4 0 2 2 44.8400 2.020791 0.0021 0.000088 45.1451 2.007831 2 0 2 2 45.1674 2.006890 0.0223 0.000940 46.0654 1.969813 -1 3 2 2 46.0575 1.970134 -0.0079 -0.000321 52.3194 1.747992 1 5 0 2 52.3255 1.747803 0.0061 0.000189 56.6752 1.623485 -5 3 1 2 56.6814 1.623321 0.0062 0.000163 57.1145 1.612031 4 4 0 2 57.1097 1.612155 -0.0048 -0.000124 59.8217 1.545351 3 5 0 2 59.8129 1.545558 -0.0088 -0.000207 61.5530 1.505952 -1 3 3 2 61.5413 1.506210 -0.0117 -0.000258 65.7715 1.419165 5 3 1 2 65.7639 1.419311 -0.0076 -0.000146 66.3488 1.408205 -3 5 2 2 66.3539 1.408110 0.0051 0.000095 67.2964 1.390653 2 2 3 2 67.2951 1.390678 -0.0013 -0.000025 70.7035 1.331733 -7 1 2 2 70.7053 1.331704 0.0018 0.000029 76.4274 1.245575 3 5 2 2 76.4350 1.245471 0.0076 0.000105 rmse = 0.00007965848 A =9.7440(6) B =8.8954(5) C =5.2725(4) Alpha =90 Beta =106.098(6) Gamma =90 Volume = 439.08(3)