****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060187 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.080 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 26.0461 3.428629 1 1 1 2 26.0486 3.428304 0.0025 0.000325 30.1551 2.968891 2 0 0 2 30.1540 2.968998 -0.0011 -0.000107 43.1297 2.099410 2 2 0 2 43.1299 2.099399 0.0002 0.000012 51.0432 1.790435 3 1 1 2 51.0451 1.790373 0.0019 0.000062 53.4828 1.714251 2 2 2 2 53.4861 1.714152 0.0033 0.000099 62.6046 1.484291 4 0 0 2 62.5948 1.484499 -0.0098 -0.000209 68.9280 1.362578 3 3 1 2 68.9458 1.362270 0.0178 0.000308 71.0050 1.327684 4 2 0 2 70.9993 1.327776 -0.0057 -0.000092 79.0139 1.211835 4 2 2 2 78.9942 1.212088 -0.0197 -0.000254 84.8279 1.142908 5 1 1 2 84.8408 1.142768 0.0129 0.000141 rmse = 0.00014939739 A =5.9380(3) B =5.9380(3) C =5.9380(3) Alpha =90 Beta =90 Gamma =90 Volume = 209.37(3)