****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060841 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.000 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.5683 5.044043 0 0 1 2 17.5636 5.045370 -0.0047 -0.001327 21.0098 4.224926 1 0 1 2 21.0012 4.226642 -0.0086 -0.001716 23.9712 3.709258 1 1 1 2 23.9692 3.709560 -0.0020 -0.000303 25.7315 3.459356 2 1 0 2 25.7163 3.461361 -0.0152 -0.002005 29.0667 3.069557 2 0 1 2 29.0560 3.070663 -0.0107 -0.001106 31.3201 2.853656 2 1 1 2 31.3135 2.854241 -0.0066 -0.000585 36.6959 2.447002 3 1 0 2 36.6874 2.447552 -0.0085 -0.000549 44.4085 2.038276 2 1 2 2 44.3990 2.038692 -0.0095 -0.000416 46.9209 1.934822 4 0 0 2 46.9174 1.934960 -0.0035 -0.000137 48.4464 1.877402 4 1 0 2 48.4523 1.877187 0.0059 0.000215 49.0622 1.855268 2 2 2 2 49.0760 1.854780 0.0138 0.000488 61.2108 1.512962 2 1 3 2 61.2231 1.512688 0.0123 0.000274 65.0319 1.432993 2 2 3 2 65.0408 1.432819 0.0089 0.000174 67.7300 1.382323 5 2 1 2 67.7334 1.382262 0.0034 0.000061 75.2875 1.261207 0 0 4 2 75.2780 1.261342 -0.0095 -0.000135 75.8853 1.252752 4 1 3 2 75.8955 1.252609 0.0102 0.000143 86.2625 1.126684 5 1 3 2 86.2496 1.126819 -0.0129 -0.000135 rmse = 0.00010972147 A =7.7398(6) B =7.7398(6) C =5.0454(3) Alpha =90 Beta =90 Gamma =90 Volume = 302.24(4)