****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070747 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.040 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.2277 3.163232 1 1 1 2 28.2404 3.161838 0.0127 0.001394 87.1386 1.118005 4 2 2 2 87.1509 1.117878 0.0123 0.000126 46.9187 1.936460 2 2 0 2 46.9248 1.936222 0.0061 0.000237 58.3538 1.581028 2 2 2 2 58.3582 1.580919 0.0044 0.000109 75.6636 1.256433 3 3 1 2 75.6669 1.256387 0.0033 0.000046 32.7138 2.738439 2 0 0 2 32.7163 2.738232 0.0025 0.000208 55.6614 1.651009 3 1 1 2 55.6538 1.651216 -0.0076 -0.000207 68.5211 1.368978 4 0 0 2 68.5133 1.369116 -0.0078 -0.000137 78.0096 1.224390 4 2 0 2 77.9956 1.224575 -0.0140 -0.000185 rmse = 0.00011758317 A =5.4765(2) B =5.4765(2) C =5.4765(2) Alpha =90 Beta =90 Gamma =90 Volume = 164.25(2)