****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040005 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.038 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 33.2097 2.698441 0 4 2 2 33.2171 2.697855 0.0074 0.000586 27.8814 3.201526 0 4 0 2 27.8844 3.201187 0.0030 0.000340 24.1065 3.694415 1 3 0 2 24.1080 3.694182 0.0015 0.000234 47.5278 1.912946 1 1 5 2 47.5293 1.912890 0.0015 0.000056 22.5623 3.944077 1 1 2 2 22.5637 3.943833 0.0014 0.000244 30.0977 2.970335 2 0 2 2 30.0989 2.970224 0.0012 0.000112 49.3329 1.847038 2 6 0 2 49.3314 1.847091 -0.0015 -0.000053 13.8615 6.400721 0 2 0 2 13.8579 6.402374 -0.0036 -0.001653 16.4573 5.394198 0 2 1 2 16.4527 5.395711 -0.0046 -0.001513 35.8445 2.505688 0 0 4 2 35.8398 2.506005 -0.0047 -0.000317 29.3058 3.048876 0 4 1 2 29.3001 3.049461 -0.0057 -0.000585 rmse = 0.00003278996 A =7.375(1) B =12.8048(9) C =10.0240(6) Alpha =90 Beta =90 Gamma =90 Volume = 946.6(0)