****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070357_02 Symmetry constraint is: HEXAGONAL Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: 0.064 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.0661 4.455917 1 1 1 2 9.0696 4.454227 0.0035 0.001689 9.7146 4.161044 2 0 1 2 9.7049 4.165148 -0.0097 -0.004104 10.3263 3.916678 3 0 0 2 10.3235 3.917735 -0.0028 -0.001057 11.4012 3.550523 1 2 1 2 11.4036 3.549774 0.0024 0.000749 12.4104 3.264272 3 1 0 2 12.4278 3.259752 0.0174 0.004520 15.8176 2.567095 4 1 0 2 15.8322 2.564760 0.0146 0.002335 20.4812 1.988664 2 3 2 2 20.4577 1.990920 -0.0235 -0.002256 22.2055 1.836405 4 3 1 2 22.2058 1.836381 0.0003 0.000024 25.7595 1.587113 5 2 2 2 25.7619 1.586965 0.0024 0.000148 26.7030 1.532136 6 1 2 2 26.7039 1.532084 0.0009 0.000053 32.1194 1.279476 4 1 4 2 32.1231 1.279332 0.0037 0.000143 33.3668 1.233021 5 5 2 2 33.3650 1.233086 -0.0018 -0.000065 rmse = 0.00022783346 A =13.571(2) B =13.571(2) C =5.904(2) Alpha =90 Beta =90 Gamma =120 Volume = 941.8(3)