****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070680 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.006 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 44.7900 2.022038 1 5 2 2 44.8011 2.021563 0.0111 0.000475 14.0462 6.302452 1 0 1 2 14.0563 6.297945 0.0101 0.004507 17.9887 4.928629 0 2 1 2 17.9949 4.926954 0.0062 0.001675 11.1766 7.914175 1 1 0 2 11.1827 7.909860 0.0061 0.004315 28.9253 3.084828 4 0 1 2 28.9314 3.084196 0.0061 0.000632 25.9360 3.433275 0 1 2 2 25.9402 3.432725 0.0042 0.000550 56.4415 1.629103 2 7 1 2 56.4454 1.628999 0.0039 0.000103 43.0551 2.099422 0 3 3 2 43.0574 2.099315 0.0023 0.000107 38.0388 2.363982 0 0 3 2 38.0404 2.363888 0.0016 0.000094 30.5351 2.925734 1 2 2 2 30.5360 2.925653 0.0009 0.000081 55.9469 1.642328 0 6 3 2 55.9473 1.642318 0.0004 0.000010 19.4271 4.566723 3 0 0 2 19.4269 4.566760 -0.0002 -0.000037 21.2346 4.181801 2 1 1 2 21.2335 4.182014 -0.0011 -0.000213 22.4693 3.954663 2 2 0 2 22.4678 3.954930 -0.0015 -0.000267 62.3355 1.488460 0 5 4 2 62.3335 1.488503 -0.0020 -0.000043 29.8704 2.989322 4 1 0 2 29.8671 2.989646 -0.0033 -0.000325 38.7117 2.324419 5 1 1 2 38.7072 2.324681 -0.0045 -0.000262 47.8144 1.900942 3 4 2 2 47.8078 1.901191 -0.0066 -0.000249 35.0947 2.555290 0 5 1 2 35.0859 2.555908 -0.0088 -0.000617 34.5852 2.591765 3 1 2 2 34.5763 2.592412 -0.0089 -0.000646 rmse = 0.00004751430 A =15.8197(8) B =15.8197(8) C =7.0917(4) Alpha =90 Beta =90 Gamma =120 Volume = 1537.0(1)