****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060563 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.073 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 83.7753 1.154506 2 2 2 2 83.7665 1.154605 -0.0088 -0.000099 66.0290 1.415141 3 0 1 2 66.0245 1.415227 -0.0045 -0.000086 54.8235 1.675204 2 2 0 2 54.8193 1.675322 -0.0042 -0.000118 42.7051 2.119015 2 1 0 2 42.7026 2.119134 -0.0025 -0.000119 64.8012 1.438985 1 1 2 2 64.7992 1.439025 -0.0020 -0.000040 78.7632 1.214979 3 2 1 2 78.7634 1.214977 0.0002 0.000002 61.9412 1.498459 3 1 0 2 61.9414 1.498454 0.0002 0.000005 38.0181 2.369280 2 0 0 2 38.0184 2.369264 0.0003 0.000016 51.8358 1.764649 2 1 1 2 51.8365 1.764627 0.0007 0.000021 57.8879 1.593487 0 0 2 2 57.8887 1.593467 0.0008 0.000020 87.2781 1.116917 3 3 0 2 87.2816 1.116882 0.0035 0.000035 26.6508 3.351119 1 1 0 2 26.6546 3.350645 0.0038 0.000474 39.0401 2.309460 1 1 1 2 39.0445 2.309210 0.0044 0.000250 89.8307 1.091656 3 1 2 2 89.8354 1.091612 0.0047 0.000045 71.3299 1.322317 2 0 2 2 71.3348 1.322238 0.0049 0.000078 33.9371 2.644886 1 0 1 2 33.9425 2.644477 0.0054 0.000409 rmse = 0.00005363554 A = 4.7385(1) B = 4.7385(1) C = 3.1869(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 71.558(3)