****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050662 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.070 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.1174 8.795963 0 2 0 2 10.1327 8.782599 0.0153 0.013364 10.6454 8.357982 2 0 0 2 10.6491 8.355030 0.0037 0.002951 13.1517 6.761842 1 2 1 2 13.1557 6.759794 0.0040 0.002048 14.6955 6.051405 2 2 0 2 14.6906 6.053412 -0.0049 -0.002007 16.4764 5.398340 0 2 2 2 16.4774 5.398026 0.0010 0.000315 16.7998 5.294710 2 0 2 2 16.8018 5.294081 0.0020 0.000629 19.6378 4.532749 2 2 2 2 19.6322 4.534043 -0.0056 -0.001294 20.0162 4.447605 3 2 1 2 20.0126 4.448403 -0.0036 -0.000798 21.3306 4.175522 4 0 0 2 21.3203 4.177515 -0.0103 -0.001993 21.9616 4.056575 1 4 1 2 21.9632 4.056281 0.0016 0.000294 24.1178 3.697516 0 4 2 2 24.1291 3.695804 0.0113 0.001712 25.0260 3.564978 4 0 2 2 25.0214 3.565625 -0.0046 -0.000647 26.7085 3.343511 3 4 1 2 26.7048 3.343972 -0.0037 -0.000461 28.7624 3.108673 1 4 3 2 28.7635 3.108559 0.0011 0.000115 30.0393 2.979068 2 2 4 2 30.0432 2.978691 0.0039 0.000377 31.7488 2.822100 1 6 1 2 31.7538 2.821665 0.0050 0.000435 33.2446 2.698195 0 4 4 2 33.2343 2.699013 -0.0103 -0.000818 34.3917 2.610597 5 4 1 2 34.3916 2.610606 -0.0001 -0.000009 35.4510 2.534826 4 2 4 2 35.4567 2.534429 0.0057 0.000397 38.6607 2.331064 7 1 1 2 38.6643 2.330852 0.0036 0.000211 40.0500 2.253205 3 6 3 2 40.0489 2.253265 -0.0011 -0.000060 41.5719 2.174028 5 6 1 2 41.5692 2.174161 -0.0027 -0.000134 rmse = 0.00003699664 A = 16.710(1) B = 17.565(2) C = 13.686(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 4017.1(5)