****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060533 Symmetry constraint is: HEXAGONAL 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 11.9498 7.410993 1 0 0 2 11.9512 7.410147 0.0014 0.000847 20.7636 4.278073 1 1 0 2 20.7627 4.278250 -0.0009 -0.000177 21.7291 4.089959 0 0 2 2 21.7341 4.089026 0.0050 0.000933 23.4668 3.790653 1 1 1 2 23.4655 3.790855 -0.0013 -0.000201 24.0297 3.703050 2 0 0 2 24.0164 3.705073 -0.0133 -0.002024 24.8656 3.580337 1 0 2 2 24.8671 3.580123 0.0015 0.000214 26.4045 3.374914 2 0 1 2 26.4048 3.374872 0.0003 0.000042 31.9463 2.800646 1 2 0 2 31.9448 2.800772 -0.0015 -0.000126 33.8229 2.649343 1 2 1 2 33.8183 2.649690 -0.0046 -0.000347 35.0620 2.558453 1 0 3 2 35.0629 2.558391 0.0009 0.000061 36.3618 2.469878 3 0 0 2 36.3592 2.470049 -0.0026 -0.000170 39.1688 2.299016 1 1 3 2 39.1694 2.298985 0.0006 0.000031 41.0914 2.195732 2 0 3 2 41.0913 2.195738 -0.0001 -0.000006 42.7500 2.114268 3 0 2 2 42.7505 2.114246 0.0005 0.000022 43.7253 2.069324 2 2 1 2 43.7214 2.069500 -0.0039 -0.000177 44.0430 2.055125 1 3 0 2 44.0412 2.055205 -0.0018 -0.000080 46.0404 1.970471 1 0 4 2 46.0305 1.970873 -0.0099 -0.000401 46.4639 1.953486 2 1 3 2 46.4641 1.953479 0.0002 0.000007 47.9786 1.895267 2 2 2 2 47.9743 1.895427 -0.0043 -0.000160 49.1517 1.852725 4 0 0 2 49.1570 1.852537 0.0053 0.000189 53.9057 1.699957 2 3 0 2 53.9041 1.700004 -0.0016 -0.000048 54.4969 1.682898 2 2 3 2 54.4983 1.682856 0.0014 0.000041 56.0020 1.641168 3 1 3 2 56.0057 1.641069 0.0037 0.000099 56.9093 1.617130 4 1 0 2 56.9133 1.617027 0.0040 0.000104 58.1218 1.586237 4 1 1 2 58.1187 1.586314 -0.0031 -0.000077 58.5711 1.575132 3 0 4 2 58.5774 1.574976 0.0063 0.000155 60.5686 1.527862 1 1 5 2 60.5727 1.527768 0.0041 0.000094 61.6445 1.503743 4 1 2 2 61.6457 1.503716 0.0012 0.000027 64.5680 1.442516 3 2 3 2 64.5691 1.442493 0.0011 0.000023 65.4018 1.426123 3 3 0 2 65.4039 1.426083 0.0021 0.000040 66.7566 1.400424 4 2 0 2 66.7586 1.400386 0.0020 0.000038 67.2793 1.390806 4 1 3 2 67.2821 1.390754 0.0028 0.000052 69.7988 1.346623 3 3 2 2 69.8037 1.346541 0.0049 0.000082 76.4233 1.245511 4 2 3 2 76.4142 1.245637 -0.0091 -0.000126 77.1863 1.235089 6 0 0 2 77.1911 1.235024 0.0048 0.000065 78.4592 1.218204 4 3 0 2 78.4579 1.218221 -0.0013 -0.000017 82.0072 1.174229 2 5 1 2 82.0031 1.174277 -0.0041 -0.000048 84.1322 1.149893 4 1 5 2 84.1294 1.149925 -0.0028 -0.000031 rmse = 0.00004683165 A =8.5565(1) B =8.5565(1) C =8.1781(3) Alpha =90 Beta =90 Gamma =120 Volume = 518.53(2)