****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070689 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.003 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.3442 8.542600 1 1 0 2 10.3534 8.534998 0.0092 0.007602 31.4084 2.845599 3 3 0 2 31.4152 2.844999 0.0068 0.000600 69.8480 1.345452 6 2 4 2 69.8533 1.345363 0.0053 0.000089 45.1007 2.008475 1 5 2 2 45.1052 2.008284 0.0045 0.000191 65.7030 1.419920 3 0 5 2 65.7073 1.419837 0.0043 0.000083 20.7909 4.268371 2 2 0 2 20.7952 4.267499 0.0043 0.000872 39.1198 2.300632 4 3 1 2 39.1234 2.300429 0.0036 0.000203 71.4742 1.318783 5 6 3 2 71.4776 1.318728 0.0034 0.000055 47.4613 1.913943 1 4 3 2 47.4646 1.913819 0.0033 0.000125 14.6604 6.036255 2 0 0 2 14.6631 6.035155 0.0027 0.001101 20.1671 4.398952 2 1 1 2 20.1695 4.398429 0.0024 0.000523 68.6689 1.365648 8 2 2 2 68.6708 1.365615 0.0019 0.000033 33.2655 2.690872 3 1 2 2 33.2674 2.690726 0.0019 0.000146 42.1644 2.141291 3 0 3 2 42.1660 2.141214 0.0016 0.000078 47.6043 1.908528 6 2 0 2 47.6055 1.908484 0.0012 0.000044 13.7706 6.424157 1 0 1 2 13.7717 6.423641 0.0011 0.000517 25.6728 3.466779 1 1 2 2 25.6738 3.466643 0.0010 0.000136 44.8759 2.018012 3 2 3 2 44.8769 2.017970 0.0010 0.000042 32.7590 2.731307 1 4 1 2 32.7600 2.731230 0.0010 0.000077 23.2817 3.817096 3 1 0 2 23.2825 3.816967 0.0008 0.000128 47.3078 1.919795 6 1 1 2 47.3083 1.919776 0.0005 0.000019 25.0278 3.554633 3 0 1 2 25.0282 3.554582 0.0004 0.000051 29.1296 3.062797 2 3 1 2 29.1294 3.062819 -0.0002 -0.000022 50.1601 1.817112 3 5 2 2 50.1597 1.817125 -0.0004 -0.000012 73.6757 1.284723 4 3 5 2 73.6753 1.284728 -0.0004 -0.000006 47.9172 1.896793 0 0 4 2 47.9162 1.896831 -0.0010 -0.000038 67.7406 1.382084 2 3 5 2 67.7395 1.382104 -0.0011 -0.000020 52.2021 1.750737 3 6 1 2 52.2008 1.750777 -0.0013 -0.000040 61.2788 1.511386 5 4 3 2 61.2772 1.511421 -0.0016 -0.000035 79.4372 1.205383 6 1 5 2 79.4356 1.205403 -0.0016 -0.000021 52.3482 1.746194 5 0 3 2 52.3462 1.746255 -0.0020 -0.000060 53.6490 1.706885 7 1 0 2 53.6451 1.707000 -0.0039 -0.000114 57.3279 1.605787 4 0 4 2 57.3231 1.605910 -0.0048 -0.000123 29.5820 3.016983 4 0 0 2 29.5760 3.017577 -0.0060 -0.000595 41.0118 2.198766 4 2 2 2 41.0031 2.199214 -0.0087 -0.000449 59.1354 1.560946 1 6 3 2 59.1261 1.561170 -0.0093 -0.000224 rmse = 0.00003906202 A =12.0703(2) B =12.0703(2) C =7.5873(2) Alpha =90 Beta =90 Gamma =90 Volume = 1105.42(4)