****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050443 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.037 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 32.6638 2.742290 1 0 4 2 32.6701 2.741773 0.0063 0.000517 35.8842 2.502968 0 0 6 2 35.8848 2.502931 0.0006 0.000037 38.8782 2.316643 1 1 0 2 38.8690 2.317172 -0.0092 -0.000529 43.0145 2.102771 1 1 3 2 43.0136 2.102814 -0.0009 -0.000043 46.8604 1.938624 2 0 2 2 46.8587 1.938691 -0.0017 -0.000067 51.6430 1.769635 0 2 4 2 51.6383 1.769785 -0.0047 -0.000150 61.4077 1.509403 2 1 1 2 61.4139 1.509265 0.0062 0.000138 62.4397 1.486897 1 2 2 2 62.4393 1.486906 -0.0004 -0.000009 66.4543 1.406422 2 1 4 2 66.4513 1.406478 -0.0030 -0.000056 68.4005 1.371049 2 0 8 2 68.4097 1.370886 0.0092 0.000163 70.3464 1.337793 3 0 0 2 70.3448 1.337820 -0.0016 -0.000027 76.0131 1.251480 0 0 12 2 76.0142 1.251465 0.0011 0.000015 76.9516 1.238533 2 1 7 2 76.9469 1.238597 -0.0047 -0.000064 81.5446 1.179949 1 2 8 2 81.5516 1.179865 0.0070 0.000084 88.8227 1.101073 1 1 12 2 88.8166 1.101133 -0.0061 -0.000060 rmse = 0.00006845833 A = 4.6343(1) B = 4.6343(1) C = 15.0175(5) Alpha = 90. Beta = 90. Gamma = 120. Volume = 279.32(2)