****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060442 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.036 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 30.1635 2.963879 4 0 0 2 30.1639 2.963844 0.0004 0.000036 33.8206 2.650935 4 2 0 2 33.8205 2.650942 -0.0001 -0.000007 35.5234 2.527538 3 3 2 2 35.5229 2.527574 -0.0005 -0.000037 37.1541 2.420153 4 2 2 2 37.1570 2.419968 0.0029 0.000185 38.7320 2.325019 4 3 1 2 38.7318 2.325030 -0.0002 -0.000011 41.7340 2.164305 5 2 1 2 41.7304 2.164485 -0.0036 -0.000181 43.1584 2.096055 4 4 0 2 43.1649 2.095754 0.0065 0.000301 47.2601 1.923117 6 1 1 2 47.2580 1.923196 -0.0021 -0.000079 53.5462 1.711074 4 4 4 2 53.5427 1.711176 -0.0035 -0.000102 55.9104 1.644144 6 4 0 2 55.9141 1.644045 0.0037 0.000099 58.2204 1.584247 6 4 2 2 58.2206 1.584241 0.0002 0.000006 62.6789 1.481779 8 0 0 2 62.6722 1.481922 -0.0067 -0.000143 71.0939 1.325532 8 4 0 2 71.0977 1.325471 0.0038 0.000061 73.1292 1.293562 8 4 2 2 73.1315 1.293527 0.0023 0.000034 75.1433 1.263790 6 6 4 2 75.1435 1.263787 0.0002 0.000003 83.0369 1.162473 10 2 0 2 83.0332 1.162515 -0.0037 -0.000042 88.8539 1.100760 8 6 4 2 88.8556 1.100744 0.0017 0.000016 rmse = 0.00003982423 A = 11.8553(1) B = 11.8553(1) C = 11.8553(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1666.27(6)