****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060422 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.076 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.8268 6.000357 1 0 3 2 14.8329 5.997889 0.0061 0.002467 18.4656 4.820453 1 0 4 2 18.4695 4.819446 0.0039 0.001008 21.3142 4.179910 2 1 0 2 21.3222 4.178357 0.0080 0.001554 22.3067 3.995491 1 0 5 2 22.3115 3.994636 0.0048 0.000856 24.2078 3.684863 3 0 0 2 24.2071 3.684964 -0.0007 -0.000102 24.7404 3.606486 3 -1 3 2 24.7420 3.606259 0.0016 0.000227 27.1210 3.294194 3 -1 4 2 27.1206 3.294239 -0.0004 -0.000045 28.0113 3.191199 2 2 0 2 28.0106 3.191273 -0.0007 -0.000074 29.4850 3.034555 3 1 1 2 29.4792 3.035141 -0.0058 -0.000586 30.3572 2.949107 1 0 7 2 30.3565 2.949173 -0.0007 -0.000066 31.8098 2.817350 4 -1 3 2 31.8103 2.817310 0.0005 0.000040 32.0814 2.794059 3 0 5 2 32.0859 2.793681 0.0045 0.000378 32.4454 2.763466 4 0 0 2 32.4423 2.763723 -0.0031 -0.000257 32.7229 2.740607 4 0 1 2 32.7181 2.741003 -0.0048 -0.000396 33.5151 2.677469 0 0 8 2 33.5139 2.677565 -0.0012 -0.000096 34.5131 2.602125 1 0 8 2 34.5104 2.602322 -0.0027 -0.000196 34.8566 2.577209 4 0 3 2 34.8541 2.577386 -0.0025 -0.000177 36.0684 2.493170 3 1 5 2 36.0662 2.493315 -0.0022 -0.000146 36.6365 2.455722 4 0 4 2 36.6331 2.455942 -0.0034 -0.000219 37.3180 2.412335 4 1 0 2 37.3174 2.412375 -0.0006 -0.000040 38.8156 2.322456 4 0 5 2 38.8166 2.322400 0.0010 0.000056 42.5300 2.127458 3 3 0 2 42.5288 2.127515 -0.0012 -0.000057 47.3019 1.923017 4 0 8 2 47.3007 1.923062 -0.0012 -0.000046 48.9575 1.861686 6 -1 4 2 48.9578 1.861674 0.0003 0.000012 50.9845 1.792215 4 1 8 2 50.9834 1.792250 -0.0011 -0.000035 51.9181 1.762114 1 0 12 2 51.9148 1.762218 -0.0033 -0.000105 53.2494 1.721091 7 -3 4 2 53.2523 1.721003 0.0029 0.000088 56.0405 1.641689 3 -1 12 2 56.0467 1.641521 0.0062 0.000168 57.3125 1.608190 7 -1 4 2 57.3178 1.608053 0.0053 0.000136 57.8017 1.595719 4 4 0 2 57.8050 1.595636 0.0033 0.000083 61.8947 1.499524 4 0 12 2 61.8971 1.499472 0.0024 0.000052 63.5621 1.464098 7 1 0 2 63.5544 1.464256 -0.0077 -0.000159 68.4568 1.370736 8 -4 8 2 68.4587 1.370703 0.0019 0.000033 73.7518 1.284754 7 1 8 2 73.7551 1.284704 0.0033 0.000050 74.5049 1.273608 4 3 12 2 74.5119 1.273506 0.0070 0.000102 75.5755 1.258185 3 0 16 2 75.5666 1.258311 -0.0089 -0.000126 77.1998 1.235688 9 -3 8 2 77.2050 1.235617 0.0052 0.000071 77.7572 1.228209 9 0 0 2 77.7487 1.228321 -0.0085 -0.000113 rmse = 0.00004886889 A = 12.7650(2) B = 12.7650(2) C = 21.4205(6) Alpha = 90. Beta = 90. Gamma = 120. Volume = 3022.7(1)