****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060458 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.062 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.3813 8.565586 1 1 0 2 10.3924 8.556442 0.0111 0.009144 13.8311 6.426219 1 0 1 2 13.8403 6.421926 0.0092 0.004294 14.6859 6.052447 2 0 0 2 14.6911 6.050318 0.0052 0.002129 20.2067 4.404429 2 1 1 2 20.2099 4.403735 0.0032 0.000693 20.7999 4.279759 2 2 0 2 20.8074 4.278221 0.0075 0.001538 23.2829 3.827429 3 1 0 2 23.2883 3.826557 0.0054 0.000872 25.0522 3.560307 3 0 1 2 25.0510 3.560479 -0.0012 -0.000171 25.7557 3.464396 1 1 2 2 25.7577 3.464135 0.0020 0.000261 29.1370 3.068727 2 3 1 2 29.1385 3.068573 0.0015 0.000155 29.5676 3.024915 4 0 0 2 29.5652 3.025159 -0.0024 -0.000244 31.3980 2.852269 3 3 0 2 31.3994 2.852147 0.0014 0.000121 31.5737 2.836765 2 2 2 2 31.5792 2.836286 0.0055 0.000478 32.7591 2.736576 1 4 1 2 32.7574 2.736715 -0.0017 -0.000140 33.3132 2.692228 3 1 2 2 33.3132 2.692231 0.0000 -0.000003 37.9500 2.372722 5 1 0 2 37.9432 2.373130 -0.0068 -0.000408 39.1025 2.305289 4 3 1 2 39.1008 2.305386 -0.0017 -0.000097 39.5747 2.278820 3 3 2 2 39.5786 2.278606 0.0039 0.000215 41.0213 2.201614 4 2 2 2 41.0164 2.201868 -0.0049 -0.000254 41.9644 2.154216 2 5 1 2 41.9628 2.154296 -0.0016 -0.000080 42.2412 2.140717 3 0 3 2 42.2427 2.140642 0.0015 0.000075 43.6397 2.075202 3 5 0 2 43.6388 2.075242 -0.0009 -0.000040 44.9399 2.018052 3 2 3 2 44.9398 2.018056 -0.0001 -0.000004 47.2645 1.923944 6 1 1 2 47.2599 1.924121 -0.0046 -0.000177 48.0499 1.894273 0 0 4 2 48.0504 1.894254 0.0005 0.000020 49.7452 1.833533 5 4 1 2 49.7424 1.833630 -0.0028 -0.000098 50.1444 1.819849 3 5 2 2 50.1379 1.820069 -0.0065 -0.000220 52.1324 1.754947 3 6 1 2 52.1367 1.754813 0.0043 0.000134 52.3736 1.747421 5 0 3 2 52.3740 1.747410 0.0004 0.000012 54.7060 1.678218 4 6 0 2 54.7117 1.678056 0.0057 0.000162 56.7030 1.623696 2 7 1 2 56.7087 1.623545 0.0057 0.000151 57.4049 1.605478 4 0 4 2 57.4048 1.605481 -0.0001 -0.000004 59.1259 1.562736 1 6 3 2 59.1240 1.562782 -0.0019 -0.000046 61.2645 1.513153 5 4 3 2 61.2659 1.513121 0.0014 0.000032 62.7661 1.480479 5 1 4 2 62.7672 1.480456 0.0011 0.000023 63.4949 1.465213 3 7 2 2 63.4934 1.465244 -0.0015 -0.000031 63.7885 1.459168 1 2 5 2 63.7837 1.459267 -0.0048 -0.000099 65.8407 1.418526 3 0 5 2 65.8374 1.418589 -0.0033 -0.000063 66.4684 1.406632 7 5 0 2 66.4663 1.406670 -0.0021 -0.000039 67.4516 1.388480 2 7 3 2 67.4529 1.388456 0.0013 0.000023 67.8576 1.381150 2 3 5 2 67.8585 1.381134 0.0009 0.000016 68.5842 1.368265 8 2 2 2 68.5789 1.368358 -0.0053 -0.000093 69.8672 1.346222 6 2 4 2 69.8735 1.346115 0.0063 0.000106 70.4617 1.336303 1 9 0 2 70.4624 1.336292 0.0007 0.000011 73.7627 1.284393 4 3 5 2 73.7632 1.284385 0.0005 0.000007 79.4924 1.205506 6 1 5 2 79.4944 1.205481 0.0020 0.000025 rmse = 0.00003714892 A = 12.1006(2) B = 12.1006(2) C = 7.5770(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1109.46(3)