****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060532 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.039 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.077910.988799 1 1 0 2 8.0834 10.981280 0.0055 0.007519 15.0219 5.907967 0 0 2 2 15.0248 5.906835 0.0029 0.001132 16.1779 5.487304 2 2 0 2 16.1680 5.490640 -0.0099 -0.003336 17.0584 5.205352 1 1 2 2 17.0694 5.202016 0.0110 0.003337 18.9017 4.700632 2 0 2 2 18.8994 4.701199 -0.0023 -0.000568 22.1318 4.020137 2 2 2 2 22.1239 4.021562 -0.0079 -0.001426 22.9333 3.881179 4 0 0 2 22.9256 3.882469 -0.0077 -0.001290 24.3383 3.659856 3 3 0 2 24.3345 3.660427 -0.0038 -0.000571 25.6648 3.473336 4 2 0 2 25.6704 3.472586 0.0056 0.000750 27.5089 3.244210 4 0 2 2 27.5073 3.244390 -0.0016 -0.000180 28.1165 3.175371 4 1 2 2 28.1124 3.175826 -0.0041 -0.000455 29.0797 3.072207 3 1 3 2 29.0798 3.072194 0.0001 0.000013 29.3491 3.044580 5 1 0 2 29.3385 3.045659 -0.0106 -0.001080 30.7775 2.906278 3 2 3 2 30.7770 2.906321 -0.0005 -0.000043 31.3717 2.852504 1 1 4 2 31.3766 2.852067 0.0049 0.000437 33.6608 2.663345 5 3 0 2 33.6607 2.663352 -0.0001 -0.000007 35.4806 2.530651 3 1 4 2 35.4758 2.530980 -0.0048 -0.000330 36.6004 2.455671 6 2 0 2 36.6032 2.455489 0.0028 0.000182 39.1999 2.298442 3 3 4 2 39.1983 2.298531 -0.0016 -0.000089 40.3200 2.237075 2 1 5 2 40.3245 2.236837 0.0045 0.000237 41.4136 2.180436 7 0 1 2 41.4136 2.180438 0.0000 -0.000001 42.4587 2.129104 3 1 5 2 42.4581 2.129134 -0.0006 -0.000031 42.6723 2.118929 6 4 1 2 42.6774 2.118689 0.0051 0.000240 43.4358 2.083403 6 2 3 2 43.4314 2.083603 -0.0044 -0.000200 44.4294 2.039049 7 3 0 2 44.4266 2.039172 -0.0028 -0.000124 44.8023 2.022925 6 4 2 2 44.7931 2.023321 -0.0092 -0.000396 45.1237 2.009248 7 3 1 2 45.1187 2.009457 -0.0050 -0.000209 45.4449 1.995778 6 3 3 2 45.4462 1.995726 0.0013 0.000053 46.2958 1.961027 6 5 1 2 46.3011 1.960816 0.0053 0.000211 47.3853 1.918411 7 1 3 2 47.3933 1.918105 0.0080 0.000306 51.8637 1.762668 7 1 4 2 51.8729 1.762377 0.0092 0.000291 55.2241 1.663019 4 3 6 2 55.2262 1.662960 0.0021 0.000059 60.8239 1.522530 10 2 0 2 60.8107 1.522830 -0.0132 -0.000299 61.4477 1.508551 9 5 0 2 61.4548 1.508395 0.0071 0.000156 67.5997 1.385367 7 7 4 2 67.5957 1.385440 -0.0040 -0.000073 73.0624 1.294615 11 4 2 2 73.0667 1.294550 0.0043 0.000065 74.0253 1.280130 9 2 6 2 74.0365 1.279963 0.0112 0.000167 87.0463 1.118941 9 1 8 2 87.0374 1.119032 -0.0089 -0.000091 rmse = 0.00006415790 A =15.5299(4) B =15.5299(4) C =11.8137(6) Alpha =90 Beta =90 Gamma =90 Volume = 2849.2(0)