****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070293 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.040 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 16.9251 5.246430 0 2 0 2 16.9202 5.247928 -0.0049 -0.001497 22.3807 3.976074 0 2 1 2 22.3723 3.977548 -0.0084 -0.001474 31.6038 2.832139 1 3 0 2 31.6023 2.832274 -0.0015 -0.000135 34.0168 2.636320 0 2 2 2 34.0192 2.636140 0.0024 0.000180 34.1824 2.623911 0 4 0 2 34.1817 2.623964 -0.0007 -0.000053 34.9431 2.568447 1 3 1 2 34.9398 2.568680 -0.0033 -0.000233 35.8932 2.502532 1 1 2 2 35.8880 2.502880 -0.0052 -0.000348 38.9348 2.313548 1 2 2 2 38.9387 2.313326 0.0039 0.000222 39.0780 2.305391 1 4 0 2 39.0834 2.305084 0.0054 0.000306 43.6134 2.075365 1 3 2 2 43.6212 2.075012 0.0078 0.000353 49.4258 1.843851 1 1 3 2 49.4244 1.843900 -0.0014 -0.000049 51.3372 1.779545 2 2 2 2 51.3352 1.779610 -0.0020 -0.000065 56.5301 1.627656 1 5 2 2 56.5323 1.627596 0.0022 0.000059 61.0608 1.517207 0 6 2 2 61.0576 1.517279 -0.0032 -0.000072 65.1299 1.431847 1 7 0 2 65.1298 1.431849 -0.0001 -0.000002 rmse = 0.00003996851 A =4.8245(6) B =10.4959(4) C =6.0974(4) Alpha =90 Beta =90 Gamma =90 Volume = 308.75(3)