****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040046 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.022 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.2127 6.236227 1 1 0 2 14.2143 6.235526 0.0016 0.000701 19.6520 4.518739 0 2 1 2 19.6534 4.518431 0.0014 0.000308 23.0791 3.854248 0 1 2 2 23.0811 3.853923 0.0020 0.000325 24.3306 3.658573 3 -1 1 2 24.3290 3.658817 -0.0016 -0.000244 24.7301 3.600314 3 0 0 2 24.7317 3.600082 0.0016 0.000232 27.2074 3.277588 2 0 2 2 27.2013 3.278306 -0.0061 -0.000718 28.6289 3.117869 2 2 0 2 28.6299 3.117763 0.0010 0.000106 30.8087 2.901897 1 2 2 2 30.8107 2.901713 0.0020 0.000183 31.7773 2.815557 1 3 1 2 31.7763 2.815643 -0.0010 -0.000087 35.6709 2.516453 2 -1 3 2 35.6712 2.516433 0.0003 0.000020 38.1759 2.356795 4 1 0 2 38.1757 2.356807 -0.0002 -0.000012 39.8953 2.259039 0 4 2 2 39.8920 2.259215 -0.0033 -0.000177 41.2973 2.185485 3 0 3 2 41.2963 2.185537 -0.0010 -0.000052 43.5288 2.078420 3 3 0 2 43.5268 2.078509 -0.0020 -0.000089 44.7062 2.026349 1 0 4 2 44.7112 2.026136 0.0050 0.000214 45.7757 1.981439 2 4 1 2 45.7783 1.981334 0.0026 0.000105 47.4870 1.913915 5 0 2 2 47.4948 1.913618 0.0078 0.000296 49.4855 1.841161 3 -1 4 2 49.4885 1.841056 0.0030 0.000105 50.6982 1.799909 6 0 0 2 50.6942 1.800041 -0.0040 -0.000132 51.0117 1.789576 4 1 3 2 51.0102 1.789625 -0.0015 -0.000049 52.0808 1.755311 -1 6 2 2 52.0773 1.755419 -0.0035 -0.000109 52.9125 1.729651 2 5 0 2 52.9200 1.729424 0.0075 0.000227 55.3835 1.658154 3 3 3 2 55.3805 1.658238 -0.0030 -0.000083 56.0875 1.638991 4 0 4 2 56.0815 1.639153 -0.0060 -0.000162 56.9947 1.615028 1 6 1 2 56.9897 1.615158 -0.0050 -0.000130 60.4810 1.529970 1 2 5 2 60.4830 1.529925 0.0020 0.000045 61.5405 1.506136 0 6 3 2 61.5402 1.506144 -0.0003 -0.000008 62.2054 1.491619 0 5 4 2 62.1970 1.491800 -0.0084 -0.000181 63.0425 1.473805 6 2 1 2 63.0502 1.473644 0.0077 0.000161 65.1762 1.430603 7 1 0 2 65.1801 1.430528 0.0039 0.000076 68.1537 1.375153 0 0 6 2 68.1526 1.375173 -0.0011 -0.000020 74.7606 1.269107 8 -1 3 2 74.7596 1.269122 -0.0010 -0.000015 75.5176 1.258251 2 2 6 2 75.5200 1.258216 0.0024 0.000035 78.3546 1.219628 6 3 3 2 78.3563 1.219606 0.0017 0.000022 79.8914 1.199981 9 0 0 2 79.8877 1.200027 -0.0037 -0.000047 80.8803 1.187781 4 1 6 2 80.8816 1.187764 0.0013 0.000016 rmse = 0.00004496295 A = 12.4710(2) B = 12.4710(2) C = 8.2510(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1111.33(3)