****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070574 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.018 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.0915 7.983359 1 1 2 2 11.0959 7.980185 0.0044 0.003174 11.3883 7.775630 2 0 0 2 11.3896 7.774731 0.0013 0.000899 15.2759 5.802107 0 0 4 2 15.2807 5.800283 0.0048 0.001824 16.1242 5.498377 2 2 0 2 16.1266 5.497565 0.0024 0.000812 17.1483 5.171909 2 1 3 2 17.1515 5.170946 0.0032 0.000963 19.6105 4.527160 3 1 2 2 19.6101 4.527259 -0.0004 -0.000099 20.9524 4.239902 3 2 1 2 20.9518 4.240017 -0.0006 -0.000115 22.2767 3.990551 2 2 4 2 22.2793 3.990093 0.0026 0.000458 23.0361 3.860587 2 1 5 2 23.0408 3.859807 0.0047 0.000780 23.7193 3.750828 3 1 4 2 23.7198 3.750753 0.0005 0.000075 23.9067 3.721827 4 1 1 2 23.9027 3.722442 -0.0040 -0.000615 24.1436 3.685814 4 0 2 2 24.1429 3.685919 -0.0007 -0.000105 25.4842 3.494743 3 3 2 2 25.4840 3.494774 -0.0002 -0.000031 25.7263 3.462379 2 0 6 2 25.7272 3.462266 0.0009 0.000113 26.2896 3.389405 4 1 3 2 26.2870 3.389739 -0.0026 -0.000334 28.9667 3.081763 4 3 1 2 28.9613 3.082326 -0.0054 -0.000563 29.9530 2.982433 4 2 4 2 29.9554 2.982200 0.0024 0.000233 30.8220 2.900249 0 0 8 2 30.8232 2.900141 0.0012 0.000107 32.6566 2.741296 4 0 6 2 32.6541 2.741502 -0.0025 -0.000207 33.1790 2.699295 5 1 4 2 33.1804 2.699187 0.0014 0.000108 34.7103 2.583575 4 3 5 2 34.7132 2.583363 0.0029 0.000212 36.0588 2.489941 4 1 7 2 36.0638 2.489606 0.0050 0.000335 36.5394 2.458270 6 2 0 2 36.5345 2.458586 -0.0049 -0.000316 37.0939 2.422768 5 3 4 2 37.0917 2.422906 -0.0022 -0.000138 37.3797 2.404889 6 2 2 2 37.3753 2.405163 -0.0044 -0.000274 38.8501 2.317144 5 4 3 2 38.8547 2.316882 0.0046 0.000262 39.0378 2.306429 6 3 1 2 39.0366 2.306494 -0.0012 -0.000065 39.7298 2.267818 4 3 7 2 39.7284 2.267895 -0.0014 -0.000077 40.7557 2.213044 3 2 9 2 40.7619 2.212723 0.0062 0.000322 41.4582 2.177137 5 2 7 2 41.4578 2.177159 -0.0004 -0.000022 41.7914 2.160539 5 5 2 2 41.7912 2.160550 -0.0002 -0.000012 43.0896 2.098378 3 1 10 2 43.0919 2.098270 0.0023 0.000108 44.7548 2.024062 6 1 7 2 44.7514 2.024206 -0.0034 -0.000144 47.4036 1.916912 8 0 2 2 47.4023 1.916961 -0.0013 -0.000049 48.9090 1.861351 8 2 2 2 48.9126 1.861221 0.0036 0.000130 49.8182 1.829477 6 5 5 2 49.8143 1.829611 -0.0039 -0.000134 50.2365 1.815214 6 1 9 2 50.2377 1.815172 0.0012 0.000042 51.2713 1.780969 8 1 5 2 51.2716 1.780961 0.0003 0.000008 52.6812 1.736561 8 0 6 2 52.6787 1.736636 -0.0025 -0.000076 53.8002 1.703040 5 2 11 2 53.7951 1.703190 -0.0051 -0.000150 54.3379 1.687445 6 2 10 2 54.3395 1.687398 0.0016 0.000047 55.0553 1.667135 8 1 7 2 55.0606 1.666987 0.0053 0.000148 57.7361 1.595915 7 1 10 2 57.7313 1.596037 -0.0048 -0.000122 59.4053 1.554980 8 6 0 2 59.4067 1.554946 0.0014 0.000034 74.4406 1.273702 9 8 3 2 74.4421 1.273680 0.0015 0.000023 rmse = 0.00002893414 A =15.5495(2) B =15.5495(2) C =23.2011(7) Alpha =90 Beta =90 Gamma =90 Volume = 5609.7(2)